CASTEP发表文章汇总-2007
CASTEP计算理论总结+实例分析
CASTEP 计算理论总结XBAPRSCASTEP 特点是适合于计算周期性结构，对于非周期性结构一般要将特定的部分作为周期性结构，建立单位晶胞后方可进行计算。
CASTEP 计算步骤可以概括为三步：首先建立周期性的目标物质的晶体；其次对建立的结构进行优化，这包括体系电子能量的最小化和几何结构稳定化。
最后是计算要求的性质，如电子密度分布(Electron density distribution)，能带结构(Band structure)、状态密度分布(Densityof states)、声子能谱(Phonon spectrum)、声子状态密度分布(DOS of phonon)，轨道群分布(Orbitalpopulations)以及光学性质(Optical properties)等。
本文主要将就各个步骤中的计算原理进行阐述，并结合作者对计算实践经验，在文章最后给出了几个计算事例，以备参考。
CASTEP 计算总体上是基于DFT ，但实现运算具体理论有：离子实与价电子之间相互作用采用赝势来表示；超晶胞的周期性边界条件；平面波基组描述体系电子波函数；广泛采用快速fast Fourier transform (FFT) 对体系哈密顿量进行数值化计算；体系电子自恰能量最小化采用迭带计算的方式；采用最普遍使用的交换-相关泛函实现DFT 的计算，泛函含概了精确形式和屏蔽形式。
一， CASTEP 中周期性结构计算优点与MS 中其他计算包不同，非周期性结构在CASTEP 中不能进行计算。
将晶面或非周期性结构置于一个有限长度空间方盒中，按照周期性结构来处理，周期性空间方盒形状没有限制。
之所以采用周期性结构原因在于：依据Bloch 定理，周期性结构中每个电子波函数可以表示为一个波函数与晶体周期部分乘积的形式。
他们可以用以晶体倒易点阵矢量为波矢一系列分离平面波函数来展开。
这样每个电子波函数就是平面波和，但最主要的是可以极大简化Kohn-Sham 方程。
castep最全的资料refson1
Practical calculations usingfirst-principles QMConvergence,convergence,convergenceKeith RefsonSTFC Rutherford Appleton LaboratorySeptember18,2007Results of First-Principles Simulations (2)Synopsis (3)Convergence4 Approximations and Convergence (5)Convergence with basis set (6)Error Cancellation (7)Plane-wave cutoffconvergence/testing (8)Pseudopotentials and cutoffbehaviour (9)FFT Grid parameters (10)Force and Stress (11)Iterative Tolerances (12)K-point convergence (13)Golden rules of convergence testing (14)Structural Calculations15 Solids,molecules and surfaces (16)Convergence of Supercells for Molecules (17)Variable Volume Calculations (18)Variable Volume Calculations-II (19)Summary20 Summary (21)Results of First-Principles SimulationsFirst-principles methods may be used for subtle,elegant andaccurate computer experiments and insight into the structureand behaviour of matter.First principles results may be worthless nonsense2/21SynopsisThis aims of this lecture are1.To use the examples to demonstrate how to obtain converged results,ie correct predictions from the theory.2.How to avoid some of the common pitfalls and to avoid computing nonsense.Further reading:Designing meaningful density functional theory calculation in materials science-a primer Anne E Mattson et al.Model.Sim.Mater.Sci Eng.13R1-R31(2005).3/21Convergence4/21 Approximations and Convergences“Every ab-initio calculation is an approximate one”.s Distinguish physical approximationsx Born-Oppenheimerx Level of Theory and approximate XC functionaland convergable,numerical approximationsx basis-set size.x Integral evaluation cutoffsx numerical approximations-FFT gridx Iterative schemes:number of iterations and exit criteria(tolerances)x system sizes Scientific integrity and reproducibility:All methods should agree answer to(for example)“What is lattice constant of silicon in LDA approximation”if sufficiently well-converged.s No ab-initio calculation is ever fully-converged!5/21Convergence with basis setBasis set is fundamental approximation to shape of orbitals.How accurate need it be?s The variational principle states that E0≤<ψ|H|ψ>offprecision=COARSE/MEDIUM/FINE.s Though E is monotonic in E c it is not necessarily regular.6/21Error Cancellations Consider energetics of simple chemical reaction MgO (s)+H 2O (g)→Mg(OH)2,(s)s Reaction energy computed as ∆E =E product −P E reactants =E Mg (OH )2−(E MgO +E H 2O )sEnergy change on increasing E cut from 500→4000eVMgO -0.021eV H 2O -0.566eV Mg(OH)2-0.562eV Convergence error in ∆E -0.030eVs Errors associated with H atom convergence are similar on LHS and RHS and cancel in final result.s Energy differences converge much faster than ground-state energy.sAlways use same cutofffor all reactants and products .7/21FFT Grid parametersSome optimizations and tweaks of FFT grid dimensions...s FFT grid should be large enough to accommodate all G-vectors of density,n(r),within cutoff:G≤2G MAX.s Guaranteed to avoid”aliasing”errors in case of LDA and pseudopotentials without additional core-charge density.s In practice can often get away with1.5G MAX or1.75G MAX with little error penalty for LDA without core or augmentation charge.s GGA XC functionals give density with higher Fourier components,and need1.75G MAX-2G MAXs Finer grid may be needed to represent USP augmentation charges or core-charge densities.s CASTEP incorporates a second,finer grid for charge density to accommodate core/augmentation charges while usingG MAX for orbitals.s Set by either parameter fine scale(multiplier of G MAX)or finegmax is property of pseudopotential and transferable to other cells but fine scale is not.s(Rarely)may need to increase fine scale for DFPT phonon calculations using GGA functionals for acoustic sum rule to be accurately satisfied.10/21Iterative Tolerancess How to control the iterative solvers ?s Parameter elec tol specifies when SCF energy converged.s Optimizer also exits if max cycles reached –always check that it really did converge .sHow accurate does SCF convergence need to be?s Energetics:same accuracy of result.s Geometry/MD:much smaller energy tolerance needed to converge forces.s Cost of higher tolerance is only a few additional SCF iterations.sComing soon to a code near you –elec tol to exit SCF using force convergence criteriasInaccurate forces are common cause of geometry optimization failure.12/21Golden rules of convergence testing1.Test PW convergence on small model system(s)with same elements.2.Testing requires going to unreasonably high degree of convergence,so calculations could be expensive.Test oneparameter at a time.e knowledge of transferability of PW cutoffandfinegmax for USPs.e physical∆k spacing to scale k-point sampling from small system to large.e forces,stresses and other cheap properties as measure of convergence.7.May need small number of tests on full system andfinal property of interest(eg dielectric permittivities are verysensitive to k-point sampling).8.Write your convergence criteria in the paper,not just“250eV cutoffand10k-points in IBZ”.9.Convergence is achieved when value stops changing with parameter under test,NOT when the calculation exceedsyour computer resources and NOT when it agrees with experiment.14/21Structural Calculations15/21Solids,molecules and surfacesSometimes we need to compute a non-periodic system with a PBC code.s Surround molecule by vacuum space to model using periodic code.s Similar trick used to construct slab for surfaces.s Must include enough vacuum space that periodic images do not interact.s To model surface,slab should be thick enough that centre is“bulk-like”.s Beware of dipolar surfaces.Surface energy does not converge with slab thickness.s When calculating surface energy,try to use same cell for bulk and slab to maximise error cancellation of k-point set.s Sometimes need to compare dissimilar cells–must use absolutely converged k-point set as no error cancellation.16/21Variable Volume Calculationss Two ways to evaluate equilibrium lattice parameter-minimum of energy or zero of stress.s Stress converges less well than energy minimum with cutoff.Variable Volume Calculations-IIs Two possibilities for variable-cell MD or geometry optimization when using plane-wave basis set.s Infixed basis size calculation,plane-wave basis N PW is constant as cell changes.s Cell expansion lowers G max and K.E.of each plane wave,and therefore lowers effective E c.s Easier to implement but easy to get erroneous results.s Need very well-converged cutofffor success.sfixed cutoffcalculations reset basis for each volume,changing N PW but keeping G max and E cfixed.s This is almost always the correct method to use.18/21Summary19/21 Summarys Used with care,first principles simulations can give highly accurate predictions of materials properties.s Full plane-wave basis convergence is rarely if ever needed.Error cancellation ensure that energy differences,forces and stress converge at lower cutoff.s Convergence as a function of adjustable parameters must be understood and monitored for the property of interest to calculate accurate results.s Don’t forget to converge the statistical mechanics as well as the electronic structure!s A poorly converged calculation is of little scientific value.20/21。
CASTEP计算理论总结实例分析
C A S T E P计算理论总结实例分析Standardization of sany group #QS8QHH-HHGX8Q8-GNHHJ8-HHMHGN#CASTEP计算理论总结XBAPRSCASTEP特点是适合于计算周期性结构，对于非周期性结构一般要将特定的部分作为周期性结构，建立单位晶胞后方可进行计算。
CASTEP计算步骤可以概括为三步：首先建立周期性的目标物质的晶体；其次对建立的结构进行优化，这包括体系电子能量的最小化和几何结构稳定化。
最后是计算要求的性质，如电子密度分布(Electron density distribution)，能带结构(Band structure)、状态密度分布(Density of states)、声子能谱(Phonon spectrum)、声子状态密度分布(DOS of phonon)，轨道群分布(Orbital populations)以及光学性质(Optical properties)等。
本文主要将就各个步骤中的计算原理进行阐述，并结合作者对计算实践经验，在文章最后给出了几个计算事例，以备参考。
CASTEP计算总体上是基于DFT，但实现运算具体理论有：离子实与价电子之间相互作用采用赝势来表示；超晶胞的周期性边界条件；平面波基组描述体系电子波函数；广泛采用快速对体系哈密顿量进行数值化计算；体系电子自恰能量最小化采用迭带计算的方式；采用最普遍使用的交换-相关泛函实现DFT的计算，泛函含概了精确形式和屏蔽形式。
一，CASTEP中周期性结构计算优点与MS中其他计算包不同，非周期性结构在CASTEP中不能进行计算。
将晶面或非周期性结构置于一个有限长度空间方盒中，按照周期性结构来处理，周期性空间方盒形状没有限制。
之所以采用周期性结构原因在于：依据Bloch定理，周期性结构中每个电子波函数可以表示为一个波函数与晶体周期部分乘积的形式。
他们可以用以晶体倒易点阵矢量为波矢一系列分离平面波函数来展开。
grieneisen et al., 2007)。 -回复
grieneisen et al., 2007）。
-回复研究目的和方法、研究发现、论文的局限性以及对未来研究的建议。
《grieneisen et al., 2007》是一篇探讨科学合作网络的论文。
本文旨在通过分析科学家合作网络的结构和演化，揭示科学合作的规律，为科学研究的组织和管理提供重要参考。
研究方法方面，研究者收集了一系列科学论文的数据，通过对这些数据进行分析和建模，揭示了科学家之间的合作网络特点和关系。
研究者使用了网络科学的相关理论和方法。
他们对科学家合作关系的网络拓扑结构进行了描述和分析，并研究了科学家之间的合作动态。
研究发现方面，该研究揭示了科学合作网络的一些重要特点。
首先，科学家合作网络呈现出明显的小世界特性，即科学家之间的联系短并且紧密。
其次，科学合作网络呈现社群结构，科学家倾向于与领域内的同行进行合作。
第三，科学家合作网络具有高度的集中性，少数核心科学家在科学合作中起着关键作用。
此外，研究还表明科学合作网络是动态变化的，科学家合作关系会随着时间的推移而发生变化，新的合作关系也会不断形成。
然而，该研究也存在一些局限性。
首先，该研究的数据是基于某一特定领域的科学论文，可能无法代表所有科学领域的情况。
其次，由于数据的限制，该研究未能考虑其他非正式的合作渠道，如会议和研讨会等。
因此，研究结果需要在更广泛的科学合作背景下进行进一步验证。
另外，由于科学合作网络的复杂性，该研究对于解释科学合作的动力和机制还存在一定的局限性。
针对上述局限性，对未来研究提出以下建议。
首先，应该扩大研究样本，涵盖更多科学领域的数据。
其次，应该结合其他数据源，如会议论文和专利数据，来全面分析科学合作网络的结构和演化。
此外，未来的研究可利用更多的定量和定性方法，以深入了解科学合作的动力机制。
最后，可以结合社会网络分析和计算模型，建立更准确的科学合作网络模型，预测科学合作的动态演化。
综上所述，《grieneisen et al., 2007》提供了科学合作网络的重要研究成果，并初步揭示了科学合作的规律。
2007年《纺织科技进展》总目次
・
１０ ・ ０
纺 织科 技避展
２０ 年第 ６ ０７ 期
２０ ０ ７年 《 织 科 技 进 展 》 目次 纺 总
囵冒雹
… … … … … …
… … … … … … … … … … …
马来酸酐接枝 羽绒粉体的研究 ……… ……… 刘 欣 ， 等
… … … … … … … … … … … … … … … … …
２ ９ —１ ２ ３ —２ ２ ６ —２
２ Ｏ —３
贺庆楼 ， 等
１ ７ — ２
竹原纤 维的密度 测试 … …………………… 孙 中伟 ， 等 １ ７ － ５ 红外光谱技 术在纺织品检测 中的应用 …… … 温演庆 ， ２ 等 —１ 蚕丝丝胶蛋 白的 回收及开发应用 ……………… 李庆春 ２ —５ Ｂ Ｐ神 经网络在纺织工业 中的应用 ……… … 吴家碚 ， ２ 等 —７ 声发射技术 在防弹用复合材料检测上 的应用 ………………… 李思辉 ， 等 丝素蛋 白的研究 和应 用进展 …… ………… 陈艳雄 ， 等
… … … … … … … … … … … … … … … … …
１ —４
１ ７ —
“ 长极” 增 理论视 角下我国纺织业竞争力 的培育 ………………
江宏 飞 ， 等 １ ８ —４
聚苯胺用于纯棉 织物电磁防护功能整 理的探讨 …… …………
潘 颖， 等
中国纺 织产 品国际竞争力评价实证研究 （ 六） …………………
基 于密切值 法的纺织企业技术创新绩效评估 ………………… 王露琰 ， 等 ３ １ — Ｏ 品牌战 略与 品牌 运作初探 ……………………… 许 坚ｇ ３ ２ Ｊ —１ ４ 芳 香型纤维 的制 备与纺织品开发 …… …… 袁小红 ， 等 竹纤维性质及其应用 ……………………… 李 宁 ， 等 浅析有机棉 的发展 ………… …………………… 郑 少琼 氨纶纤维大热背后 的冷思考 …………………… 周 艳琼 织 物湿传递测试方法述评 ……… …………… 李典英 ， 等 ３ ４ —１ ３ ５ —１ ３ ８ —１ ４ —１ ４ —４
2007国内外纺织科技重大进展推荐活动候选项目(二)
纳 米 防螨 真 丝针 织 服 装 生 产 技 术 （３ ０ ８ ０—０ ）
西 安工程 大学功 能性服 装面料 重点 实验 室孟 家光等人
将纳 米 Ｔ Ｏ， 纳米 Ａｇ相复 合制 备 出纳米 防螨 整理 剂 开 ｉ 和 发 出纳米 防螨 整 理剂 在处 理 真丝 针 织服 装 时的 整理 工艺
（４ ０ ２ ０—０ ）
太平洋机 电集 团上海 太平洋 纺织机 械成 套设备 有限公
色技 术 近 日通过 了上 海市科 委小 试 验收 ， 台 ３ Ｌ的 中 一 ０
试 样机 正 在赶 制之 中。应 用这 项 技术 整 个染 色过 程 无水 、
司与 上海 纺织科 学研 究 院共 同研 制 出年产３ ０ Ｙ 分复 ０ Ｔ组 ０ ｔ．
于 ２０ 年 １ ３日获得 国 家发 明专 利权 其技 术成 果达 到 ０７ 月
国际先进 水平 。 年 产３００ 双 组 分复 合 纺 粘 法非 织 造 布 生 产线 ０ ｔ
无 水 染 色 中试 样 机 （３ ０ ９ ０—０ ）
上海 纺织控 股集 团公 司与东 华大学合 作研 发 的无水染
超 过 了国际 上要 求螨 虫驱 除率 为７ ％的要 求 抗 菌测 试结 ０
果 表 明 整理 后 的真 丝针 织服 装 １０ｒｉ ２ ｎ对金 黄 色葡 萄球 ａ
将 面 向汽 车 内装 材料 领域 投 产 和销 售这 种新 型 非织 造布 。
这 种新 型非 织造 布没 有进 行特 殊 的阻燃 加 工 能 够控 制燃
菌 和大 肠杆 菌 的抑 菌率 分 别 为 ９ ．５％ 和 ９ ．８％。 以此 ５８ ５２
项技 术 申报 的 一种 纳 米 防螨抗 菌 针 织服 装 的生产 工艺 ”
美国《科学》杂志评出2007年十大科学进展一、人类基因组差.
伯特· 孔茨说：“多年来，我们一直谈人与人如何相像，甚至人与
猿如何地类似。2007年的几项前沿研究则使我们第一次了解到， 人与人的DNA之间也存在很大不同。” 二、美国和日本科学家6月宣布利用基因改造技术，把老鼠皮肤细 胞诱导为一种具备胚胎干细胞功能的“多能干细胞”。美日两个 研究小组11月分别报告利用人体皮肤细胞制成“多能干细胞”的 研究。这些成果可能改变此前围绕干细胞研究的伦理之争。
今年初，美国俄亥俄州举办了一项艺术展，俄罗斯艺术家杜米特拉. 布拉多维展示了他的基因改良蝌蚪，这种最新培育的蝌蚪呈现出红 色和绿色。据悉，布拉多维是俄罗斯国家时代艺术中心加里宁格勒 分馆馆长，是当今世界仅有的十几位使用生物工艺学创作艺术的艺 术家之一。目前，生物工艺学艺术是一个极具争议的领域，其原因 在于实验中所使用的实验体是活生生的动物，然而这些动物却并非 用于医疗研究用途
8、抗癌细胞的梭菌
通过外科手术、化学治疗和放射性治疗，患者诊断出癌症之后将不 再是被宣判死刑。但是采用老方法将癌组织进行缺氧处理仍无法奏 效。目前，来自荷兰的科学家采用梭菌注射到人体中，能够在缺氧 的癌细胞组织中快速繁殖起来。今年9月，荷兰科学家结合梭菌和 治疗性蛋白质基因，植入人体当中能够起到搜寻和摧毁癌细胞组织 的作用。
7、韩国克隆培育荧光猫
近期，韩国科学家培育一种基因 改良猫，当它们暴露在紫外光线 下会呈现出红色，这是世界上首 例克隆出具有荧光蛋白基因的猫， 通过合理利用这种基因克隆猫的 能力非常重要，研究人员可以通 过它发展治疗遗传疾病的方法， 还可以利用它克隆复制患有人类 相同疾病的动物。负责此项研究 的科学家KongIl-keun称，该研 究还有助于发展干细胞治疗方法。
1、昂贵的“阿赫莎GD猫”不再 让主人过敏 美国“宠物生活方式”公司采用 最新基因改良技术培育出一种名 为“阿赫莎GD猫”，这种基因改 良猫看上去与其他猫并没有太大 差别，只是进行了低变应原性基 因改良，使那些非常喜欢猫却又 对猫过敏反应的人群带来了希望。 目前，“阿赫莎GD猫”出售价格 非常昂贵，每只售价2.7万美元， 很显然价格并不是什么问题，今 年12月份已有6只可爱的小猫出 售，其中俄罗斯顾客购买了3只。 明年，研究人员计划进行深入的 基因改良研究，准备培育体型不 再长大的宠物猫。
2007年国内外100个科技热点回眸(Ⅱ)
人 的死 敌莱 克斯 ・ 卢瑟 依 靠从 大都 会 博 物馆 盗 取 的氪 石 削弱 超人 的力量 而 打败 超人 。与 电影 描述 不 同 的是 ， 实 的氪 矿 真
年 ４月 ２ 日和 ５月 １ ５ ３日在 伦 敦 自然 历 史 博 物 馆 展 出 嘲 。
维普资讯
豢
ｅＶ ｌ ｅｗ
２０ ０ ７年 国 内外 １ Ｏ个 科 技 热 点 回 眸（） Ｏ Ｉ Ｉ
陈广 仁 《 科技 导报》 编辑部 ， 京 １０ ８ 北 ００ １
摘要 立足 科 学 技 术 活 动 整体 ， 穿 ２ ０ 贯 ０ ７年 全 年 ， 科 学 性 、 会 性 、 史性 、 化 性 、 味 性 、 闻性 等 角 度 。 择 国 内外 １ ０个 从 社 历 文 趣 新 选 Ｏ
ｔ ｒ ｕ ｈ ｔ ｅ ｙ ａ ２ ０ ， ｆ ｍ ｔ ｅ ｅ ｓ ｅ ｔ ｅ ｆ ｃｅ ｔ ｉ ｉ ， ｈｏ ｇ ｈ ｅ ｒ ０ ７ ｒ ｏ ｈ ｐ ｒｐ ｃ ｉ ｏ ｓ ｉ ｎｉ ｃ ｔ ｖ ｆ ｙ
英 国 力拓 矿 业 集 团 的 地质 学 家 在 西 伯 利 亚 发 现一 种 新
石 并 非 大 块 绿 色 晶体 ， 是 白 色 粉 末 状 物 质 ； 不 含 氟 ， 具 而 它 不
Ｋｏ ｗｏ ｄ ｓｉｎ ｅ ｎ ｅ ｈ ｏｏ ；ｓ ｉｎｉｃ ｅｅ ｒｈ ａ ｔ ｉｅ ； ｙ ｒｓ ｃｅ ｃ ａ ｄ ｔｃ ｎ ｌｇ ｙ ｃｅ ｔ ｒｓａｃ ｃｉ ｔ ｓ ｉ ｆ ｖｉ
科 技 领 域 重 大进 展 、 目、 动 或 事件 ， 展 示科 学 技 术 无 尽 前 沿 的 发 展 动 态和 － ￣ 多彩 的 历 史 场 景 。 项 活 以 ＝ Ｆ －
CASTEP计算理论总结+实例分析
CASTE计算理论总结XBAPRSCASTEP寺点是适合于计算周期性结构，对于非周期性结构一般要将特定的部分作为周期性结构，建立单位晶胞后方可进行计算。
CASTER算步骤可以概括为三步：首先建立周期性的目标物质的晶体；其次对建立的结构进行优化，这包括体系电子能量的最小化和几何结构稳定化。
最后是计算要求的性质，如电子密度分布(Electron density distribution) ，能带结构(Band structure)、状态密度分布(Densityof states)、声子能谱(Pho non spectrum)、声子状态密度分布(DOS of pho non)，轨道群分布(Orbital populations) 以及光学性质(Optical properties) 等。
本文主要将就各个步骤中的计算原理进行阐述，并结合作者对计算实践经验，在文章最后给出了几个计算事例，以备参考。
CASTEP十算总体上是基于DFT,但实现运算具体理论有：离子实与价电子之间相互作用采用赝势来表示；超晶胞的周期性边界条件；平面波基组描述体系电子波函数；广泛采用快速fast Fourier tran sform (FFT) 对体系哈密顿量进行数值化计算；体系电子自恰能量最小化采用迭带计算的方式；采用最普遍使用的交换-相关泛函实现DFT的计算，泛函含概了精确形式和屏蔽形式。
一，CASTEF中周期性结构计算优点与MS中其他计算包不同，非周期性结构在CASTEF中不能进行计算。
将晶面或非周期性结构置于一个有限长度空间方盒中，按照周期性结构来处理，周期性空间方盒形状没有限制。
之所以采用周期性结构原因在于：依据Bloch定理，周期性结构中每个电子波函数可以表示为一个波函数与晶体周期部分乘积的形式。
他们可以用以晶体倒易点阵矢量为波矢一系列分离平面波函数来展开。
这样每个电子波函数就是平面波和，但最主要的是可以极大简化Kohn-Sham方程。
金红石型二氧化钒的电子结构及光电性质的计算
[文章编号] 10012246X (2008)0320365208[收稿日期]2007-01-26;[修回日期]2007-06-27[基金项目]国家自然科学基金(10475058)资助项目[作者简介]宋婷婷(1983-),女,四川成都,硕士生,从事固体材料计算研究.3通讯作者金红石型二氧化钒的电子结构及光电性质的计算宋婷婷, 何 捷3, 孟庆凯, 孙 鹏, 张 雷, 林理彬(四川大学物理系辐射物理及技术教育部重点实验室,四川成都 610064)[摘 要] 采用原子簇嵌入模式的电荷自洽离散变分法(SCC 2DV 2X α2EC M ),对金红石型二氧化钒(VO 2)的电子结构、介电常数、吸收系数、折射率、电导率等光电性质进行计算.得到O 的2p 能态与V 的3d 能态杂化形成一个宽带,费米能级在此带内上部.在费米能级下的能级上都占据有电子,此带中有大量电子都可参与导电,因此金红石型VO 2呈现金属性质.介电常数虚部随入射光频率的变化,反映了在018eV 能量附近,电子激发以带内跃迁为主,在5～7eV 能量范围,电子激发以带间跃迁为主.折射率和消光系数与已报道的实验结果符合得比较好.并将所得结果与C ASTEP 软件计算结果对比及分析讨论.[关键词] VO 2;SCC 2DV 2X α2EC M ;电子结构;光电性质[中图分类号] O73;O614151+1[文献标识码] A0 引言VO 2是一种具有广泛应用前景的热致相变材料,相变温度点是68℃[1],在半导体(单斜结构)到金属(金红石结构)的相变过程中,存在光学特性的突变,可用于光学存储材料、光学开关元件、灵巧窗以及红外探测器的激光防护材料等方面[2,3].国内外关于VO 2晶体材料方面的实验研究已有很多,结合实验结果也进行了一些讨论[4,5],但在理论计算方面还未见报道.自洽场离散变分法[6]可广泛用于分子和固体的电子结构计算,本文采用基于密度泛函理论中原子簇嵌入模式的电荷自洽离散变分法(SCC 2DV 2X α2EC M )对金红石型VO 2进行了理论计算.选择合乎描述物理化学性质要求的有代表性的较小原子簇,嵌入到足以反映晶体性质的的微晶中.嵌入的步骤和方法必须考虑晶体的周期性、对称性和晶体势场的影响,以使计算结果接近于实际的晶体性质.本文计算了金红石型二氧化钒的电子结构及光学和电学性质.并与C ASTEP (Cambridge Serial T otal Energy Package )软件计算的结果对比,讨论了两种方法在计算这种材料上的一致和分歧.还对金红石结构二氧化钒的系统总能进行计算和分析,以便应用于相变研究.1 计算方法和结构模型111 基本理论本文使用密度泛函理论的Hartree 2F ock 2Slater 方法进行计算.在Born 2Oppenheimer 近似(绝热近似)下,进一步假设电子是在原子核和其它电子所形成的平均场中运动(单电子近似)[8],得到-12Δ21 -∑n α=1Z αr α1φk (r 1)+∑n k =1∫φk (r 1)2d r 2r 12φk (r 1)-∑n k =1φ3k ′(r 2)φ3k ′(r 1)φk ′(r 2)φk ′(r 1)d r 2φ3k (r 1)φk (r 1)r 12φk (r 1)=E k φk (r 1).(1) 第一项是单电子在核势场中的哈密顿量,第二项是所有电子作用于r 1处电子的库仑势,第三项为交换关联势.在此基础上,Slater 进一步假定,以自由电子气体的均匀电荷密度,作为平均交换电荷密度的近似.之后,H ohenberg 2K ohn 2Sham 理论又给以修正.得到交换关联势为第25卷第3期2008年5月计 算 物 理 CHI NESE JOURNA L OF C OMPUT ATI ONA L PHY SICS V ol.25,N o.3M ay ,2008V xc (ρ(r ))=-3α38πρ(r 1)1Π3, 23≤α≤1,(2)α是常数,其取值可调,与材料有关.相应的Schr dinger 方程为-12V 21-∑n α=1Z αr α1+∑n k ′=1∫φk ′(r 21)2d r 2r 12-3α38πρ(r 1)1Π3φk (r 1)=E k φk (r 1).(3) 为了求解Schr dinger 方程,我们采用原子簇嵌入模式的电荷自洽离散变分法(SCC 2DV 2X α2EC M ),既可以提高计算效率,也可以得到较好的计算精度.在我们所用程序中,α为可调的参数.总能也由求解Schr dinger 方程而得,-12Δ2-∑N α=1Z αr αi +12∫ρ(r ′)|r -r ′|d r ′+V xc [ρ(r )]<i =E i <i .(4) 在得到波函数<i 的同时也可得到能量本征值E i ,但对能量本征值求和(∑i E i )的结果并不等于系统的总能量,因为在计算中对库仑能和交换能均多计算了一遍,于是系统的总能量值应为E tot =∑iE i -12κd r d r ′ρ(r )ρ(r ′)|r -r ′|2+12∫d r V xc (r )ρ(r ).(5)112 光学性质的理论计算公式从跃迁几率的定义可推导出晶体复介电常数虚部[9]为ε2(ω)=C ω2∑c ,v ∫B Z 2(2π)3M c ,v (K )2δ(E c (K )-E v (K )- ω)d 3K ,(6)其中c ,v 分别表示导带和价带,B Z 为第一布里渊区,K 为倒格矢,M c ,v (K )为动量矩阵元,|M c ,v (K )|2是K的渐变函数,它随K 的变化可忽略,因而可近似地作为常数提到积分号外面来;C 为常数,ω为圆频率,E c (K )和E v (K )分别为导带和价带上的能量值.ε2(ω)可由联合态密度求解得到,ε2(ω)∝1ω2M v ,c 2avg J v ,c ,(7)J v ,c =∫B Z 2(2π)3δE c (K )-E v (K )- ωd 3K .(8) 由K 2K (K ramers 2K r ning )关系式,可通过ε2计算其它光学常数.如折射率n (ω),吸收系数α(ω)以及光电导率σ(ω)等.介电常数实部ε1(ω)-1=2πp ∫∞0ε2(ω′)ω′ω′2-ω2d ω′,(9)吸收系数α(ω)=ωε2(ω)nc ,(10)光电导率σ(ω)=ε2ωε0,(11)折射率n (ω)=12(ε21+ε22)1Π2+ε11Π2,(12)消光系数k (ω)=12(ε21+ε22)1Π2-ε11Π2.(13)113 晶体结构及参数设置663计 算 物 理第25卷 图1 金红石型VO 2晶体的结构示意图Fig 11 Schematic crystal structure of VO2 本文计算的金红石结构二氧化钒,其空间群为P42Πmnm (136),对称性为D 144h ,晶格常数为a =b =41530!,c =21869!,α=β=γ=90°,每个原胞包含2个V 4+离子和4个O 2-离子.体心和顶角由V4+离子占据,每个V 4+离子由位于略微变形的正八面体的顶点上的6个O 2-离子包围,O 2-离子位于V 4+离子围成的近似等边三角形的中心.对该结构,V 4+离子的配位数是6,O 2-离子的配位数是3.最近邻的钒离子间的距离为287pm.最近邻钒和氧离子间的距离为19015pm (图1).本计算使用的初始原子团簇为V 1O 4O 2V 4V 4.即与一个原胞重合,此原子团簇包括了9个V 4+离子和6个O 2-离子,共15个离子,中心及顶角位置是V 4+离子.取体心的V 4+离子为原点,对称性为D2H.再将此团簇嵌入到数百个原子构成的微晶中.计算中所需要的初始单原子波函数通过解HFS 方程求得.对V 4+离子和O2-离子,计算中分别冻结了内层的1s 22s 22p 6,1s 2轨道,交换系数α=01666.图2 V 原子核外电子云Fig 12 E lectron cloud of V2 结果与讨论211 电子结构及总能为后文计算方便,首先分别计算V 4+和O 2-的电荷密度.图2为钒的电荷密度值的电子云截面图,中心位置的浓度最深,显示其密度最大,原子核外电子云电荷分布是球形、各向同性的.原子核外电荷密度值随着与核的距离的增大而减小.氧原子核外电子云也类似,只是电荷密度值小一些,图略.然后计算金红石型VO 2的电荷密度分布.其立体图及其平面图如图3所示.图3(a ),(b ),(c )分别为z =1,015,0时的三个截面.立体图纵坐标表示电荷密度大小.分析该图所示电荷分布,,VO 2四方结构体心正交平行六面体中,各晶格点处形成高密度电荷分布,原子间距离远近、相互影响强弱直接影响其畸变程度.在晶胞的表面(z =1)(图3(a )),顶角的钒与两个近邻的氧有较强的相互作用,在截面(z =0)(图3(c ))上,两个氧也与近邻中心钒同样,有较强的相互作用.图3(b )在上述两图3 电子密度分布立体图及其平面图Fig 13 Ichnography and tridimensional graph of charge density763 第3期宋婷婷等:金红石型二氧化钒的电子结构及光电性质的计算个特殊截面的中间,各离子间距离比较接近,相互间作用也很显著.计算得到的电荷密度值代入上述计算总能式(5)后,积分求得系统总能E tot =-470313eV.212 能态密度利用具有代表性初始原子团簇,以原子嵌入模式的电荷自洽离散变分法计算得到VO 2晶体的总态密度(T DOS ),O 2-(2p )和V 4+(3d )分态密度(PDOS )(图4(a )).图中所示价带主要由O2p 带构成,导带主要由V3d 带构成.费米能级在-4152eV ,费米能级进入导带.O2p 在-6～-12eV ,是价带的主要组成部分.V3d 在4～8eV 构成导带,V3d 和O2p 在此宽能带区域重叠,表明O2p 带和V3d 带杂化,V -O 键相互作用强烈,由电子密度图也可看出这一点.钒原子中,d 电子为所有的金属原子所共有,因此VO 2具有导电性,这与其金属性质相符.大部分学者认为,使用LDA 计算的价带部分,结果相当准确,导带部分会有低估的情形,因此会导致能带间隙被低估,这对本文的计算影响不大.图4(b )为C ASTEP 软件计算得到的能态分布图.C ASTEP 软件计算晶体电子结构也是由第一性原理所根据的密度泛函理论处理波函数的.波函数利用无限平面波展开,使用赝势重置真实原子势能,不考虑内层电子效应,只处理价电子部分.可利用局域密度近似,也可利用广义梯度近似(G eneralized G radient Approximation ,GG A )处理多电子间的交换相关能.在这里用来对比的是用广义梯度近似(GG A )计算得到的能态结构,其费米能级为0eV.同样,价带主要由O2p 和V3d 构成,导带主要由V3d 构成,费米能级进入导带.即V3d 电子在所有V -V 键中运动,并且与O2p 杂化.图4 VO 2晶体总态密度和分态密度图Fig 14 T otal and partial density of states of VO 2 DV 2Xα方法与C ASTEP 计算都是以第一性原理密度泛函理论为基础,在理论上是较为完备严密的,只是具体对波函数和势的选择各有侧重.我们采用轨道波函数组合成波函数及由H ohenberg 2K ohn 2Sham 理论修正的交换关联势,C ASTEP 的波函数利用平面波展开,由广义梯度近似处理交换相关能.可以看到,两种计算都很清晰地反映了VO 2晶体导带价带的组成及其导电的特性.DV 2Xα方法用离散求和技术代替连续积分.为了减少计算量,本文计算时,V 的波函数取到4s 态就终止,精度受到一定的限制.213 光电性质21311 复介电函数虚部介电函数虚部ε2反映电子跃迁的微观过程与固体电子结构,ε2与动量跃迁矩阵元及联合态密度成正比.本文由能态密度计算联合态密度并由联合态密度积分得到介电函数虚部ε2,计算结果如图5(a ).为了求解联合态密度,本文用导带态密度和价带态密度表示联合态密度,J (ω)=∑c ∑vD c ,v ( ω),(14)D ci ,vj ( ω)=∫∞-∞d ci (λ)d vj ( ω+λ)d λ,(15)d ci (λ)=r Ππ(λ-E ci )2+r 2,(16)863计 算 物 理第25卷 图5 复介电常数虚部Fig 15 Imaginary part of dielectric constantd vj ( ω+λ)=r Ππ( ω+λ-E vj )2+r 2,(17)式中r 是与能量有效宽度有关的小于1的数,在洛伦兹经典模型[10]中与阻尼系数有关.图5(a )为由式(14)～(17)通过把积分化为求和求解联合态密度所做出的ε2(ω)与能量的相关曲线.ε2(ω)在低能量处有显著的峰,对应能量值018eV.随着能量增大,ε2(ω)陡降,在415eV 处又有峰出现,能量增大到715eV 后,几乎没有起伏,单调平缓下降,如不考虑更深的满带,则在更大能量范围内不再有显著的吸收峰出现,这是因为费米能级进入导带,费米能级以下的能级上都有电子占据,电子可由导带底部跃迁到导带上部,因此在能量很小的时候就开始跃迁,为带内跃迁.能量较大时出现的波峰则是由更低层的满带跃迁所致.这与前面所计算的能态结构相符.图5(b )是由C ASTEP 软件计算作图得到的.可以看到,两种结果在低能量处非常吻合,但后者在能量值为318eV 和715eV 处有两个吸收峰,可以把这解释为是两个更远能带间的跃迁.C ASTEP 计算复介电常数虚部的公式为ε2(q →o u , ω)=2e 2πΩε0∑k ,v ,c〈φc k |ur |φv k 〉2δ(E c k -E v k -E ),(18)其中u 定义为入射电场偏极化向量.式(18)计算所设定的相关参数是针对半导体材料或非金属性的氧化物,而我们的计算没有包含这种限制.求得介电常数虚部ε2后,再由K-K 关系,推导出复介电常数实部、吸收系数、光电导率、折射率和消光系数.21312 复介电函数实部介电函数的实部是由虚部的微分在一个相当宽的频率区间内积分得到,因此,实部在虚部的上升和下降的斜率最大处分别出现极大和极小.所得结果如图6(a ).计算中把积分近似的化为求和形式,同时又在一定 图6 复介电常数实部Fig 16 Real part of dielectric constant963 第3期宋婷婷等:金红石型二氧化钒的电子结构及光电性质的计算精度范围内避开了ω′2=ω2即频率相等的奇点.如在求和近似中,我们取ω′2-ω2>0.08Π ,这样就避开了可能出现的极值.图6(b )为C ASTEP 软件计算的结果.两种计算在低频段符合得很好.21313 吸收系数因为本文所计算的介电损耗起源于光吸收过程,吸收光谱与介电函数虚部的吸收峰所对应的跃迁机制是一致的.图7(a )显示,计算得到低能量范围红外有较高的吸收,这是杂化形成的宽带内的电子跃迁所引起的,与前面计算的能带结构符合很好.在3～515eV 附近的峰是下一个满带跃迁到导带形成的.分析图7(b )C ASTEP 的计算结果,在低频处的吸收峰与本文计算得到的比较吻合,但是在紫外和更高频处有很显著的吸收峰,应是更下面的满带与导带间的跃迁引起.图7 吸收系数Fig 17 Abs orption coefficients21314 光电导率图8为光电导率的实部和虚部,光电导率在低频部分以自由载流子的带内跃迁为主,与一般金属体系相似.在可见光范围内光电导率增长.根据能带结构和电子态密度分布知道,大量的钒的3d 电子对导电有贡献,激发的3d 电子越多,其导电性越强,如纵坐标所示,电导率很大,这与实际现象符合,而且曲线在很大范围内呈上升趋势,直到更高频率再考虑下个满带与宽带的带间跃迁时才有所下降.图8 光电导率实部和虚部Fig 18 Real and imaginary parts of conductance21315 折射率和消光系数折射率和消光系数分别构成复折射率的实部(n )和虚部(k ),折射率的值在2eV 附近有峰,可能是带间跃迁引起的,折射率在可见光范围内是2～315.消光系数波形与ε1相似,在较低频率1eV 处峰为导带内的带内跃迁,在近紫外及远紫外的较平缓的峰是各价带跃迁到导带的带间跃迁所引起的.为了与实验数据[11]中金属相二氧化钒在近红外区域折射率与消光系数相比较,特意将本文所得计算结果横坐标也取在015～215μm ,同时放大纵坐标,使二者能在同一个尺度上对比.图10(a )为实验结果,图10(b )为计算结果.从图中可以看到,折射率和消光系数随波长的变化趋势一致.因为拉长了横坐标,所以折射率在2eV 附近的峰在图10(b )中并不显著.消光系数在0148μm 的近红外值为2105,而实验结果是0.这种差073计 算 物 理第25卷 图9 折射率和消光系数Fig 19 Refractive index and extinction coefficients异,一方面是因为计算中引入近似带来误差,另一方面是因为实验中所用VO 2样品不可能为单一的金属相,导致结构不理想等因素引起误差.图10 折射率与消光系数的实验结果与计算结果Fig 110 Experimental and computational refractive index and extinction coefficients3 结论1)计算得到本为价带的O 的2p 能态与本为导带的V 的3d 能态杂化形成了一个宽带,费米能级在此带内上部.在费米能级以下的能级上,都占据有电子并可参与导电,因此金红石型VO 2呈现金属性质.2)介电常数虚部随入射光频率的变化,反映了在018eV 能量范围电子激发以带内跃迁为主,而在5～7eV 能量范围,电子激发以带间跃迁为主.3)由介电常数虚部出发,计算得到的吸收系数、电导率、折射率与金属的特征相符,其中折射率和消光系数与实验数据的变化趋势也符合得较好.[参 考 文 献][1] Chain E.Characterization of vanadium oxide optical thin films by X 2ray diffractometry[J ].Applied Optics ,1989,28:713-7161[2] 焦强,卢克成.用于导弹试验的红外光学调制器[J ].光电子技术与信息,1999,12(3):16-18.[3] Smith A M.Optical storage in VO 2films[J ].Appl Phys Lett ,1975,23(8):437-438.[4] Zhan Jin feng ,Wang G uangmin ,Pi Defu.Development of the uncooled in frared focal plane array micronanoelectronic technology[J ].1997,34(6):29-32.[5] 卢勇.电子束在VO 2薄膜中引起的价态、相结构和光学性能的改变[J ].强激光与粒子束,2001,13(6):707.[6] X iao Shenxiu ,et al.Discrete variational calculus and computing program quantum chemistry [M ].Chengdu :S ichuan UniversityPress ,1984:184.173 第3期宋婷婷等:金红石型二氧化钒的电子结构及光电性质的计算[7] 谢希德,陆栋.固体能带理论[M].上海:复旦大学出版社,1998:1-23.[8] 陈军.离子晶体MgO ,T iO 2,BaF 2辐照效应的理论研究[D].成都:四川大学物理学院,1999:25-37.[9] Shen Xuechu.Optical property of semiconducter[M].Beijing :Science Press ,1992:76-94.[10] 莫党.固体光谱学[M].北京:高等教育出版社,1996:38-42.[11] X iao D ,K im K W ,Z avada J M.E lectrically programmable photonic crystal slab based on the metal 2insulator transition in VO 2[J].Journal of Applied Physics ,2005,97:106102.E lectronic Structure and Photoelectric Properties of Rutile VO 2S ONG T ingting , HE Jie , ME NG Qingkai , S UN Peng , ZH ANGLei , LI N Libin(K ey Laboratory for Radiation Physics and Technology o f Ministry o f Education ,Department o f Physics ,Sichuan Univer sity ,Chengdu 610064,China )Abstract : E lectronic structure and photoelectrical properties of VO 2,such as dielectric constant ,abs orption constant ,refractive index ,andconductance are studied with SCC 2DV 2X α2EC M method.A broad band ,in the upper part of which Fermi energy level is located ,is formed bycombination of 2p energy band of O and 3d energy band of V.VO 2exhibits metal characteristics.The peak around 0.8eV is dominated by electronic intraband transition and the peak between 5～7eV is mainly dominated by electronic band 2to 2band transition.The refractive index and extinction coefficients calculated consist with experimental results.K ey w ords : VO 2;SCC 2DV 2X α2EC M ;electronic structure ;photoelectric propertiesR eceived d ate : 2007-01-26;R evised d ate : 2007-06-27273计 算 物 理第25卷 。
CASTEP期刊索引
CASTEP期刊索引CASTEP Scientific References （2007~2012）Thermal conductivity1.Ziqian Wang et al.,Thermal Transport in Suspended and Supported Few-Layer Graphene,Nano Letters11 (2011) 113–118 ( abstract )2.Jing Feng et al.,Calculation of the thermal conductivity of L2SrAl2O7 (L= La, Nd, Sm, Eu, Gd, Dy),Physical Review B84 (2011) 024302 ( abstract )3.J. Feng et al.,Electronic structure, mechanical properties and thermal conductivity ofLn2Zr2O7 (Ln = La, Pr, Nd, Sm, Eu and Gd) pyrochlore,Acta Materialia59 (2011) 1742–1760 ( abstract )4.Gao Xue, Zhang Yue and Shang Jia-Xiang,Effect of Interface Structure on Thermal Boundary Conductance by usingFirst-principles Density Functional Perturbation Theory,Chinese Physics Letters28 (2011) 110502 ( abstract )5.J. C. Li et al.,Vibrational and thermal properties of small diameter silicon nanowires,Journal of Applied Physics108 (2010) 063702 ( abstract )6. B. Liu, J.Y. Wang, F.Z. Li, Y.C. Zhou,Theoretical elastic stiffness, structural stability and thermal conductivity ofLa2T2O7 (T = Ge, Ti, Sn, Zr, Hf) pyrochlore,Acta Materialia58 (2010) 4369–4377 ( abstract )7.Zhi-Guo Li et al.,First-principles investigations on elastic, phonon and thermodynamicproperties of SrB6 under pressure,Physica B: Condensed Matter407 (2012) 361–367 ( abstract )8.Fan Qunbo, Zhang Feng, Wang Fuchi, Zhang Huiling,Prediction of the intrinsic thermal conductivity of phonons in dielectric andsemiconductor materials based on the density of the lattice vibration energy,Molecular Simulation34 (2008) 1129–1132 ( abstract )9. B. Liu, J.Y. Wang, Y.C. Zhou, T. Liao and F.Z. Li,Theoretical elastic stiffness, structure stability and thermal conductivity ofLa2Zr2O7 pyrochlore,Acta Materialia55 (2007) 2949–2957 ( abstract )Al2O310.Chunli Li and Phillip Choi,Molecular Dynamics Study of the Adsorption Behavior of Normal Alkanes ona Relaxed α-Al2O3 (0001) Surface,J. Phys. Chem. C111 (2007) 1747–1753 ( abstract )11.Y Long and N X Chen,Pair potential approach for metal/Al2O3 interface,J. Phys.: Condens. Matter19 (2007) 196216 ( abstract )12.Raquel Lizarraga, Erik Holmstrom, Stephen C. Parker, and Corinne Arrouvel,Structural characterization of amorphous alumina and its polymorphs fromfirst-principles XPS and NMR calculations,Physical Review B83 (2011) 094201 ( abstract )13.Hai-You Huang, Ming Wu,First principles calculations of hydrogen-induced decrease in the cohesive strength of α-Al2O3 single crystals,Computational Materials Science54 (2012) 81–83 ( abstract ) 其他14.Z. J. Chen and D. B. Tian,First-principles calculations of electronic, optical, and thermodynamicproperties of SrSi2,Journal of Applied Physics109 (2011) 033506 ( abstract )15.Xinyu Zhang et al.,Structural, elastic, and thermal properties of Laves phase ZrV2 under pressure, Journal of Applied Physics109 (2011) 113523 ( abstract )16.Mingjun Pang, Yongzhong Zhan, Haizhou Wang, Wenping Jiang, and YongDu,Ab initio investigation of structural, electronic, mechanical, andthermodynamic properties of AlSc2 intermetallic compound under pressure,Journal of Applied Physics110 (2011) 033533 ( abstract )17.18.Fang Wang, Hongchen Du, Jianying Zhang, and Xuedong Gong,Computational Studies on the Crystal Structure, Thermodynamic Properties,Detonation Performance, and Pyrolysis Mechanism of2,4,6,8-Tetranitro-1,3,5,7-tetraazacubane as a Novel High Energy DensityMaterial,J. Phys. Chem. A115 (2011) 11788–11795 ( abstract )19.Iker del Rosal, Lionel Truflandier, Romuald Poteau, and Iann C. Gerber,A Density Functional Theory Study of Spectroscopic and ThermodynamicProperties of Surfacic Hydrides on Ru (0001) Model Surface: The Influence of the Coordination Modes and the Coverage, J. Phys. Chem. C115 (2011) 2169–2178 ( abstract )20.Y. Y. Cui, T. L. Wang, J. H. Li, Y. Dai and B. X. Liu,Thermodynamic calculation and interatomic potential to predict the favored composition region for the Cu-Zr-Al metallic glass formation,Physical Chemistry Chemical Physics13 (2011) 4103–4108 ( abstract )21.B. Winkler et al.,Influence of deuteration on lithium acetate dihydrate studied by inelastic X-ray scattering, density functional theory, thermal expansion, elastic andthermodynamic measurements,Dalton Transactions40 (2011) 1737–1742 ( abstract )22.Hui Li et al.,First-principles study of the structural, vibrational, phonon andthermodynamic properties of transition metal carbides TMC (TM = Ti, Zr and Hf),Solid State Communications151 (2011) 61–66 ( abstract )23.Zuocai Huang, Jing Feng, Wei Pan,First-principles calculations of structural and thermodynamic properties of Y3Al5O12,Solid State Communications151 (2011) 1559–1563 ( abstract )24.Zuocai Huang, Jing Feng, Wei Pan,First-principles calculations of mechanical and thermodynamic properties of YAlO3,Computational Materials Science50 (2011) 3056–3062 ( abstract )25.P. Poopanya, A. Yangthaisong, C. Rattanapun and A. Wichainchai,Theoretical Study of Electronic Structure and Thermoelectric Properties of Doped CuAlO2,Journal of Electronic Materials40 (2011) 987–991 ( abstract )26.27.Yang Li et al.,Thermal phase transformation of In2Se3 nanowires studied by in situsynchrotron radiation X-ray diffraction,Journal of Materials Chemistry21 (2011) 6944–6947 ( abstract )28.J. Feng et al.,Stability, thermal and mechanical properties of Pt x Al y compounds,Materials & Design32 (2011) 3231–3239 ( abstract )。
改变世界的10篇网络论文
译文前言在挑选这10篇论文时，我着重关注其改变网络世界的影响。
当然，许多商用系统的影响就是改变了网络世界，因此我还要求每篇文章有一个令人难忘的创意。
最后，我还注意到文章是否写得好，其写作风格和创意都经得起时间的考验。
我依照（网络结构）自底向上的顺序将文章分类。
由于此论文名单跨越从数据链路层到应用层的各个层次，我也希望这些论文能成为刚入门的学生把握网络系统的一个便捷且有启发性的综述。
数据链路协议这篇关于以太网的开创性论文有很多美妙的想法并产生了深远影响。
最初提出以太网时，人们并不信任随机算法，认为令牌环更可靠而且更具确定性。
该文提出了一系列精妙的想法。
例如，关于冲突检测的一个浅显描述——两个人在同一时刻说话就会产生冲突。
事实上，冲突检测是在特定的空间和时间点上进行的。
因此，不同站点将在不同的时间（爱因斯坦的幽灵）检测到冲突，因此需要确保冲突的普遍性（如果一个站点检测到冲突，所有站点也能检测到）。
“回退算法”已经成为我们的新术语，文中甚至还包括了“性能分析”。
虽然被称为千兆以太网的技术只是套用同样的名称，但足见早期版本的以太网（10M 和100M ）确实对网络技术产生了巨大的影响。
尽管有些早期文章中说以太网是不可靠的，效能不佳（事实并非如此），以太网还是引领了风骚。
在转向光纤传输的过渡期间，光纤不能像以太网所需的那样搭接，所以人们很自然考虑使用点对点连接的环。
但是环有一个致命的改变世界的10篇网络论文*作者：乔治·瓦基斯译者：蔡志平通用术语：算法，设计，网络协议，计算机系统关键词：计算机网络，联网历史，网络文献*译自ACM SIGCOMM Computer Communication Review 2007年第5期 “10 Network Papers that Changed the World”一文缺陷——单点失效会导致整个环失效。
在这篇极富洞察力的论文中，作者提出将逻辑拓扑（环）与物理拓扑（一个采用中央集线器来绕过失效节点的星型环）分离。
2012 CASTEP文章汇总
/products/materials-studio/publication-references/castep-references/index.ht ml20121.Jian Sun, Miguel Martinez-Canales, Dennis D. Klug, Chris J. Pickard, and Richard J.Needs,Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures,Physical Review Letters108 (2012) 045503 ( abstract )2.Miguel Martinez-Canales, Chris J. Pickard, Richard J. Needs,Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures,Physical Review Letters108 (2012) 045704 ( abstract )3. A. Chroneos and A. Dimoulas,Defect configurations of high-k cations in germanium,Journal of Applied Physics111 (2012) 023714 ( abstract )4. D. M. Song, J. C. Li and Q.Jiang,Visible light photocatalysis of single-walled (Zn4/6Cu2/6O)3/(Zn5/6Cu1/6O)3superlatticenanotube for redox reaction of water calculated by generalized gradient approximations with the Hubbard U model,Journal of Applied Physics111 (2012) 034318 ( abstract )5.Roland Gillen and John Robertson,Hybrid functional calculations of the Al impurity in α quartz: Hole localization andelectron paramagnetic resonance parameters,Physical Review B85 (2012) 014117 ( abstract )6. A. Bhattacharya, S. Bhattacharya, and G. P. Das,Band gap engineering by functionalization of BN sheet,Physical Review B85 (2012) 035415 ( abstract )7.L. Fishwick, M. Walker, M. K. Bradley, D. P. Woodruff, and C. F. McConville,Surface structure of GaP(110): Ion scattering and density functional theory study,Physical Review B85 (2012) 045322 ( abstract )8.Takatsugu Endo, Scarlett Widgeon, Ping Yu, SabyasachiSen, and Keiko Nishikawa,Cation and anion dynamics in supercooled and glassy states of the ionic liquid1-butyl-3-methylimidazolium hexafluorophosphate: Results from 13C, 31P, and 19F NMR spectroscopy,Physical Review B85 (2012) 054307 ( abstract )9.James D. Aldous et al.,Cubic MnSb: Epitaxial growth of a predicted room temperature half-metal,Physical Review B85 (2012) 060403 ( abstract )10.N. D. Drummond, V. Zolyomi, and V. I. Fal'ko,Electrically tunable band gap in silicene,Physical Review B85 (2012) 075423 ( abstract )11.Philip W. Avraam, Nicholas D. M. Hine, Paul Tangney, and Peter D. Haynes,Fermi-level pinning can determine polarity in semiconductor nanorods,Physical Review B85 (2012) 115404 ( abstract )12.B. Huang and J. Robertson,Nature of defects and gap states in GeTe model phase change materialss,Physical Review B85 (2012) 125305 ( abstract )13.Naoki Imamura, Hiroshi Mizoguchi, and Hideo Hosono,Superconductivity in LaT M BN and La3T M2B2N3 (T M = Transition Metal) Synthesized under High Pressure,J. Am. Chem. Soc.134 (2012) 2516–2519 ( abstract )14.Alex Rojas, Luis Gomez-Hortiguela, and Miguel A. Camblor,Zeolite Structure Direction by Simple Bis(methylimidazolium) Cations: The Effect of the Spacer Length on Structure Direction and of the Imidazolium Ring Orientation on the 19F NMR Resonances,J. Am. Chem. Soc.134 (2012) 3845–3856 ( abstract )15.Jakub S. Jirkovsky, ItaiPanas, Simon Romani, ElisabetAhlberg, and David J. Schiffrin,Potential-Dependent Structural Memory Effects in Au-PdNanoalloys,J. Phys. Chem. Lett.3 (2012) 315–321 ( abstract )16.Martin Dracinsky, Milos Budesinsky, BeataWarzajtis, and UrszulaRychlewska,Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods,J. Phys. Chem. A116 (2012) 680–688 ( abstract )17.Luke A. O'Dell, Christopher I. Ratcliffe, Xianqi Kong, and Gang Wu,Multinuclear Solid-State Nuclear Magnetic Resonance and Density Functional Theory Characterization of Interaction Tensors in Taurine,J. Phys. Chem. A116 (2012) 1008–1014 ( abstract )18.Yutaka Natsume et al.,Chemical-State Analysis of Organic Semiconductors Using Soft X-ray Absorption Spectroscopy Combined with First-Principles Calculation,J. Phys. Chem. A116 (2012) 1527–1531 ( abstract )19.Tingting Lin, Xiang-Yang Liu, and Chaobin He,Calculation of Infrared/Raman Spectra and Dielectric Properties of Various Crystalline Poly(lactic acid)s by Density Functional Perturbation Theory (DFPT) Method,J. Phys. Chem. B116 (2012) 1524–1535 ( abstract )20.Marco Delgado et al.,Evolution of Structure and of Grafting Properties of γ-Alumina with PretreatmentTemperature,J. Phys. Chem. C116 (2012) 834–843 ( abstract )ardo Cuervo Reyes, Adam Slabon-Turski, Christian Mensing, and ReinhardNesper,Spin-Glass Behavior and Electronic Structure of LiEu2Si3,J. Phys. Chem. C116 (2012) 1158–1164 ( abstract )22.Daejin Kim et al.,Pillared Covalent Organic Frameworks with Balanced Volumetric and GravimetricHydrogen Uptake,J. Phys. Chem. C116 (2012) 1479–1484 ( abstract )ardo Cuervo Reyes and ReinhardNesper,Electronic Structure and Properties of the Alkaline Earth Monosilicides,J. Phys. Chem. C116 (2012) 2536–2542 ( abstract )24.Martin R. Mitchell, Diego Carnevale, Robin Orr, Karl R. Whittle and Sharon E.Ashbrook,Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder inCeramics: 89Y MAS NMR and First-Principles Calculations,J. Phys. Chem. C116 (2012) 4273–4286 ( abstract )25.Tianfu Zhang, Marco Sacchi, David A. King, and Stephen M. Driver,Coverage-Dependent Structural Evolution in the Interaction of NO2 with Au{111},J. Phys. Chem. C116 (2012) 5637–5645 ( abstract )26.Fang Wang, Hongchen Du, Jianying Zhang, and Xuedong Gong,First-Principle Study on High-Pressure Behavior of Crystalline Polyazido-1,3,5-triazine, J. Phys. Chem. C116 (2012) 6745–6753 ( abstract )27.Jung-Il Hong et al.,Magnetism in Dopant-Free ZnONanoplates,Nano Letters12 (2012) 576–581 ( abstract )28.Nan Gao, Wei Tao Zheng and Qing Jiang,Density functional theory calculations for two-dimensional silicene with halogenfunctionalization,Physical Chemistry Chemical Physics14 (2012) 257–261 ( abstract )29.Marco Sacchi, Martin C. E. Galbraith and Stephen J. Jenkins,The interaction of iron pyrite with oxygen, nitrogen and nitrogen oxides: afirst-principles study,Physical Chemistry Chemical Physics14 (2012) 3627–3633 ( abstract )30.Zhi Yang et al.,Density functional theory studies of Nb-benzene and Nb-borazine sandwich clusters and molecular wires,Journal of Physics B45 (2012) 025102 ( abstract )31.P Pluengphon, T Bovornratanaraks, S Vannarat and U Pinsook,The effects of Na on high pressure phases of CuIn0.5Ga0.5Se2 from ab initio calculation, Journal of Physics: Condensed Matter24 (2012) 095802 ( abstract )32.Ran He, Z S Lin, Tao Zheng, He Huang and C T Chen,Energy band gap engineering in borate ultraviolet nonlinear optical crystals: ab initio studies,Journal of Physics: Condensed Matter24 (2012) 145503 ( abstract )33.SimaAminorroaya-Yamini, Chao Zhang, Xiaolin Wang and Ivan Nevirkovets,Crystal structure, electronic structure and thermoelectric properties of n-type BiSbSTe2, Journal of Physics D: Applied Physics45 (2012) 125301 ( abstract )34.M. G. Brik,First-principles calculations of electronic, optical and elastic properties of Ba2MgWO6 double perovskite,Journal of Physics and Chemistry of Solids73 (2012) 252–256 ( abstract )35.Y. H. Liu et al.,Study on the transformation from NaCl-type Na2TiO3 to layered titanate,Journal of Physics and Chemistry of Solids73 (2012) 402–406 ( abstract )36.Dan Li, Furi Ling, Zhenye Zhu, Huayu Zhang, Xinghong Zhang,First-principles studies on the electronic and optical properties of CuAlSe2 andCuAl5Se8,Journal of Physics and Chemistry of Solids73 (2012) 617–621 ( abstract )37.Elena Bichoutskaia et al.,High-precision imaging of an encapsulated Lindqvist ion and correlation of its structure and symmetry with quantum chemical calculations,Nanoscale4 (2012) 1190–1199 ( abstract )38.Pan Li et al.,Effects of surface chemistry on the morphology transformation of ZnWO4nanocrystals:investigated from experiment and theoretical calculations,CrystEngComm14 (2012) 920–928 ( abstract )39.Zhonghua Li et al.,Single crystal titanate-zirconatenanoleaf: Synthesis, growth mechanism and enhanced photocatalytic hydrogen evolution properties,CrystEngComm14 (2012) 1874–1880 ( abstract )40.Yonggang Wang et al.,Hydrothermal growths, optical features and first-principles calculations of sillenite-type crystals comprising discrete MO4tetrahedra,CrystEngComm14 (2012) 1063–1068 ( abstract )41.Dajiang Mei et al.,LiGaGe2Se6: A New IR Nonlinear Optical Material with Low Melting Point,Inorganic Chemistry51 (2012) 1035–1040 ( abstract )42.Kai Feng et al.,NaGe3P3: a new ternary germanium phosphide featuring an unusual [Ge3P7] ring,Dalton Transactions41 (2012) 484–489 ( abstract )43.Su-Yun Zhang, Chun-Li Hu and Jiang-Gao Mao,New mixed metal selenites and tellurites containing Pd2+ ions in a square planargeometry,Dalton Transactions41 (2012) 2011–2017 ( abstract )44.John P. S. Mowat et al.,A novel structural form of MIL-53 observed for the scandium analogue and its responseto temperature variation and CO2 adsorption,Dalton Transactions41 (2012) 3937–3941 ( abstract )45.Robert J. Attrell, Cory M. Widdifield, Ilia Korobkov, and David L. Bryce,Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly viaChlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy,Crystal Growth & Design12 (2012) 1641–1653 ( abstract )46.CaixiaXu, Qian Li, Yunqing Liu, Jinping Wang, and HaoranGeng,Hierarchical NanoporousPtFe Alloy with Multimodal Size Distributions and ItsCatalytic Performance toward Methanol Electrooxidation,Langmuir28 (2012) 1886–1892 ( abstract )47.Linjuan Zhang et al.,Lattice distortion and its role in the magnetic behavior of the Mn-doped ZnO system, New Journal of Physics14 (2012) 013033 ( abstract )48.ItziarGoikoetxea et al.,Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? Afirst-principles divide and conquer study,New Journal of Physics14 (2012) 013050 ( abstract )49.Yongjun Zhou et al.,First-principles study on the catalytic role of Ag in the oxygen adsorption of LaMnO3(00 1) surface,Applied Surface Science258 (2012) 2602–2606 ( abstract )50.Jun Zhou et al.,Density functional theory study on oxygen adsorption in LaSrCoO4: An extendedcathode material for solid oxide fuel cells,Applied Surface Science258 (2012) 3133–3138 ( abstract )51.Hui Zhao, Na Qin,The stability boundary of group-III transition metal diboride ScB2 (0 0 0 1) surfaces, Applied Surface Science258 (2012) 3328–3330 ( abstract )52.Qi-Jun Liu et al.,Structural and electronic properties of cubic SrHfO3 surface: First-principlescalculations,Applied Surface Science258 (2012) 3455–3461 ( abstract )53.Baojun Wang, Luzhi Song, Riguang Zhang,The dehydrogenation of CH4 on Rh(1 1 1), Rh(1 1 0) and Rh(1 0 0) surfaces: A density functional theory study,Applied Surface Science258 (2012) 3714–3722 ( abstract )54.Kai Bi, Jun Liu, Qixun Dai,First-principles study of boron, carbon and nitrogen adsorption on WC(1 0 0) surface, Applied Surface Science258 (2012) 4581–4587 ( abstract )55.Li-Ming Yang, PonniahRavindran, PonniahVajeeston and Mats Tilset,Ab initio investigations on the crystal structure, formation enthalpy, electronic structure, chemical bonding, and optical properties of experimentally synthesized isoreticularmetal-organic framework-10 and its analogues: M-IRMOF-10 (M = Zn, Cd, Be, Mg, Ca, Sr and Ba),RSC Advances2 (2012) 1618–1631 ( abstract )56.Zhuan-Ping Zheng, Wen-Hui Fan, Hui Yan,Terahertz absorption spectra of benzene-1,2-diol, benzene-1,3-diol andbenzene-1,4-diol,Chemical Physics Letters525-526 (2012) 140–143 ( abstract )57.Jiri Czernek, Tomasz Pawlak, Marek J. Potrzebowski,Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state, Chemical Physics Letters527 (2012) 31–35 ( abstract )58.Min Li, Junying Zhang, Yue Zhang,First-principles calculation of compensated (2N, W) codoping impacts on band gap engineering in anatase TiO2,Chemical Physics Letters528 (2012) 63–66 ( abstract )59.X. P. Yang et al.,Preparation and XRD analyses of Na-doped ZnOnanorod arrays based on experiment and theory,Chemical Physics Letters528 (2012) 16–20 ( abstract )60.Y.F. Chen, Q.G. Song, H.Y. Yan,The electronic structures and magnetic properties of N-doped ZnO with and without Zn vacancy,Computational and Theoretical Chemistry983 (2012) 65–68 ( abstract )61.Feng Yuan et al.,Structure and hydrogen storage properties of the first rare-earth metal borohydrideammoniate: Y(BH4)3.4NH3,Journal of Materials Chemistry22 (2012) 1061–1068 ( abstract )62.Jiang Xu, Daohui Lai, ZongHanXie, Paul Munroe and Zhong-Tao Jiang,A critical role for Al in regulating the corrosion resistance of nanocrystallineMo(Si1-x Al x)2 films,Journal of Materials Chemistry22 (2012) 2596–2606 ( abstract )63.Ziwei Tang, Yingbin Tan, QinfenGu and Xuebin Yu ,A novel aided-cation strategy to advance the dehydrogenation of calciumborohydridemonoammoniate,Journal of Materials Chemistry22 (2012) 5312–5318 ( abstract )64.Yuji Ikeda, NorifumiOhmori, Noriaki Maida, Masato Senami, and Akitomo Tachibana ,Theoretical Study of Gallium Nitride Crystal Growth Reaction Mechanism,Japanese Journal of Applied Physics50 (2012) 125601 ( abstract )65.Tae Hoon Noh et al.,Photophysical and Photocatalytic Properties of Zn3M2O8 (M = Nb, Ta),Journal of the American Ceramic Society95 (2012) 227–231 ( abstract )66.Y. H. Duan et al.,Elastic constants of AlB2-type compounds from first-principles calculations,Computational Materials Science51 (2012) 112–116 ( abstract )67.Bengt E. Tegner, Graeme J. Ackland,Pseudopotential errors in titanium,Computational Materials Science52 (2012) 2 6 ( abstract )68.D. Sen, R. Thapa, K. Bhattacharjee, K.K. Chattopadhyay,Site dependent metal adsorption on (3 ×3) h-BN monolayer: Stability, magnetic and optical properties,Computational Materials Science51 (2012) 165–171 ( abstract )69.M. G. Brik, C.-G. Ma,First-principles studies of the electronic and elastic properties of metal nitrides XN (X = Sc, Ti, V, Cr, Zr, Nb),Computational Materials Science51 (2012) 380–388 ( abstract )70.Mingjun Pang et al.,First-principles calculations on the crystal, electronic structures and elastic properties of Ag-rich γ' phase approximates in Al-Ag alloys,Computational Materials Science51 (2012) 415–421 ( abstract )71.SourayaGoumri-Said, NawelKanoun-Bouayed, Ali H. Reshak, MohammedBenaliKanoun,On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT,Computational Materials Science53 (2012) 158–168 ( abstract )72.K. Haddadi, A. Bouhemadou, S. Bin-Omran,Structural, elastic, electronic, chemical bonding and thermodynamic properties ofCaMg2N2 and SrMg2N2: First-principles calculations,Computational Materials Science53 (2012) 204–213 ( abstract )73.Huiyang Gou et al.,Origin of the rigidity in tetragonal MB (M = Cr, Mo and W) and softening of defective WB: First-principles investigations,Computational Materials Science53 (2012) 460–463 ( abstract )74.Haizhou Wang, Yongzhong Zhan, Mingjun Pang,The structure, elastic, electronic properties and Debye temperature of M2AlC (M=V, Nb and Ta) under pressure from first-principles,Computational Materials Science54 (2012) 16–22 ( abstract )75.Hai-You Huang, Ming Wu,First principles calculations of hydrogen-induced decrease in the cohesive strength of α-Al2O3 single crystals,Computational Materials Science54 (2012) 81–83 ( abstract )76.Xinrui Cao, Yunsong Li, Xuan Cheng, Ying Zhang,First-principles studies of structural, electronic and optical properties of AB2 (A = Si, Ge and B = O, S) nanotubes,Computational Materials Science54 (2012) 84–90 ( abstract )77.Wei Zhou, Lijuan Liu, Mengying Yuan, Qinggong Song, Ping Wu,Electronic and optical properties of W-doped SnO2 from first-principles calculations, Computational Materials Science54 (2012) 109–114 ( abstract )78.A. Bouhemadou et al.,Theory study of structural parameters, elastic stiffness, electronic structures and lattice dynamics of RBRh3 (R = Sc, Y, La and Lu),Computational Materials Science54 (2012) 336–344 ( abstract )79.M. Romero, R. Escamilla,First-principles calculations of structural, elastic and electronic properties of Nb2SnC under pressure,Computational Materials Science55 (2012) 142–146 ( abstract )80.BenhuaLuo, Xueye Wang, Yu Zhang, Yong Xia,First principle calculations for pressure induced structural phase transitions of Fe doped in SrMnO3,Computational Materials Science55 (2012) 199–204 ( abstract )81.Fanjie Kong, Yanhua Liu, Baolin Wang, Yanzong Wang, Lili Wang,Lattice dynamics of PbTe polymorphs from first principles,Computational Materials Science56 (2012) 18–24 ( abstract )82.Yong-Hui Zhang et al.,Tuning the magnetic and transport property of graphene with Ti atom and cluster,Computational Materials Science56 (2012) 95–99 ( abstract )83.Ch. Bheema Lingam, K. Ramesh Babu, Surya P. Tewari, G. Vaitheeswaran,Density functional study of electronic,bonding, and vibrational properties ofCa(NH2BH3)2,Journal of Computational Chemistry33 (2012) 987–997 ( abstract )84.Zhiwei Cui, FengGao, Zhihua Cui and JianminQu,Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium,Modelling and Simulation in Materials Science and Engineering20 (2012) 015014( abstract )85.Brian S. Luisi, Ales Medek, Zhouyuan Liu, Praveen Mudunuri, Brian Moulton,Milling-induced disorder of pharmaceuticals: One-phase or two-phase system?Journal of Pharmaceutical Sciences101 (2012) 1475–1485 ( abstract )86.Alexei Bosak et al.,New insights into the lattice dynamics of α-quartz,Zeitschrift fur Kristallographie227 (2012) 84–91 ( abstract )87.Zuocai Huang, Jing Feng, Wei Pan,Theoretical investigations of the physical properties of zircon-type YVO4,Journal of Solid State Chemistry185 (2012) 42–48 ( abstract )88.Dajiang Mei et al.,Synthesis, structure, and electronic structure of CsAgGa2Se4,Journal of Solid State Chemistry186 (2012) 54–57 ( abstract )89.V.V. Atuchin et al.,Exploration on anion ordering, optical properties and electronic structure inK3WO3F3elpasolite,Journal of Solid State Chemistry187 (2012) 159–164 ( abstract )90.E Moreira et al.,Structural and electronic properties of Sr x Ba1-x SnO3 from first principles calculations, Journal of Solid State Chemistry187 (2012) 186–194 ( abstract )91.Yi Zhou, Bin Wen, Yunqing Ma, Roderick Melnik, Xingjun Liu,First-principles studies of Ni-Ta intermetallic compounds,Journal of Solid State Chemistry187 (2012) 211–218 ( abstract )92.Haimin Ding, Jinfeng Wang, Chunyan Li, JinfengNie, Xiangfa Liu,Study of the surface segregation of carbon vacancies in TiC x,Solid State Communications152 (2012) 185–188 ( abstract )93.Mei Xia Xiao, Yong Fu Zhu, Qing Jiang,Improved electromigration reliability of Cu films by doping and interface engineering, Solid State Communications152 (2012) 210–214 ( abstract )94.R. Escamilla, M. Romero, F. Morales,Elastic properties, Debye temperature, density of states and electron-phonon coupling of ZrB12 under pressure,Solid State Communications152 (2012) 249–252 ( abstract )95.Yan Wang, Xi Zhang, YanguangNie, Chang Q. Sun,Under-coordinated atoms induced local strain, quantum trap depression and valence charge polarization at W stepped surfaces,Physica B: Condensed Matter407 (2012) 49–53 ( abstract )96.Yingce Yan et al.,First-principle calculations of dilute nitride GaP1-x N x alloy in zinc-blende structures, Physica B: Condensed Matter407 (2012) 112–115 ( abstract )97.Zhi-Guo Li et al.,First-principles investigations on elastic, phonon and thermodynamic properties of SrB6 under pressure,Physica B: Condensed Matter407 (2012) 361–367 ( abstract )98.Hai-Jun Hou et al.,The structural, elastic and thermodynamical properties of zinc-blend structure InN from first principles,Physica B: Condensed Matter407 (2012) 408–411 ( abstract )99.Y.F. Chen et al.,Electronic structure and magnetic properties of Cr monodoped and (Cr, Al)codopedZnO,Physica B: Condensed Matter407 (2012) 464–467 ( abstract )100.Yifei Chen, Qinggong Song, Huiyu Yan, Tong Wei, Xiong Yang,Volume dependence of electronic structure and magnetic properties of Fe16N2,Physica B: Condensed Matter407 (2012) 519–522 ( abstract )101.L. He et al.,Effects of the vacancy point-defect on the refractive index and equation of state (EOS) of LiF at high pressure: A first principles investigation,Physica B: Condensed Matter407 (2012) 694–697 ( abstract )102.Qing-Bo Wang, GuangZheng, Qi-Li Chen, Miao Wan, Xi-Cheng Wang, First-principles study of single intrinsic vacancy formation and its effect on theelectronic density states and magnetic moment of V-doped ZnO,Physica B: Condensed Matter407 (2012) 719–723 ( abstract )103.Xiao-Xiao Sun, Yan-Ling Li, Guo-HuaZhong, Hua-Ping Lu, ZhiZeng, The structural, elastic and electronic properties of BiI3: First-principles calculations, Physica B: Condensed Matter407 (2012) 735–739 ( abstract )104.Ming-Bang Lv, Yan Cheng, Yuan-Yuan Qi, Guang-Fu Ji, Chang-GePiao, Elastic properties and phonon dispersions of rhenium in hexagonal-close-packedstructure under pressure from first principles,Physica B: Condensed Matter407 (2012) 778&hdash;783 ( abstract )105.Z.H. Yu, C.Y. Li, H.Z. Liu,Pressure-induced structural phase transition in RbAu,Physica B: Condensed Matter407 (2012) 805–807 ( abstract )106.Jie Liu et al.,Influence of Ni and N on generalized stacking-fault energies in Fe-Cr-Ni alloy: A first principle study,Physica B: Condensed Matter407 (2012) 891–895 ( abstract )107.Wei Su, Shuqin Lou, Wenliang Lu,Theoretical analysis of structure, thermodynamic properties, and optical properties of Ge-doped amorphous SiO2,Physica B: Condensed Matter407 (2012) 953–957 ( abstract )108.FatmaSaadSaoud, Jean Claude Plenet, Mohamed Henini,Structural, electronic and vibrational properties of InN under high pressure,Physica B: Condensed Matter407 (2012) 1008–1013 ( abstract )109.M.A. Ali, A.K.M.A. Islam,Sn1-x Bi x O2 and Sn1-x Ta x O2(0≤x≤0.75): A first-principles study,Physica B: Condensed Matter407 (2012) 1020–1026 ( abstract )110.T. Chihi, M. Fatmi, B. Ghebouli,First-principles prediction of metastable niobium and tantalium nitrides M4N5 and M5N6 stoichiometry,Solid State Sciences14 (2012) 80–83 ( abstract )111.Lizhao Liu et al.,Amorphous structural models for graphene oxides,Carbon50 (2012) 1690–1698 ( abstract )112.Jingying Lu, Shang-PengGao, Jun Yuan,ELNES for boron, carbon, and nitrogen K-edges with different chemical environments in layered materials studied by density functional theory,ultramicroscopy112 (2012) 61–68 ( abstract )113.TianMeng-kui, Shangguan Wen-feng,Photocatalytical water decomposition on visible light-driven solid-solution compounds K4Ce2Ta10-x Nb x O30 (x = 0-10),Materials Chemistry and Physics131 (2012) 569–574 ( abstract )114.M.G. Brik, A.M. Srivastava,First-principles calculations of structural, electronic, and elastic properties ofMgZrSi2O7,Materials Chemistry and Physics132 (2012) 6–9 ( abstract )115.Maochang Liu, Yuanchang Du, Lijng Ma, Dengwei Jing, LiejinGuo, Manganese doped cadmium sulfide nanocrystal for hydrogen production from waterunder visible light,International Journal of Hydrogen Energy37 (2012) 730–736 ( abstract )116.Ying Lv, Zhian Zhang, Yanqing Lai, and Yexiang Liu,Electrodeposition of Porous Mg(OH)2 Thin Films Composed of Single-CrystalNanosheets,Journal of The Electrochemical Society159 (2012) D187–D189 ( abstract )117.Lu Peng-Fei et al.,Electronic Structure and Optical Properties of Antimony-Doped SnO2 fromFirst-Principle Study,Communications in Theoretical Physics57 (2012) 145–150 ( abstract )118.Chuan-Hui Zhang, Qiong Ran, Jiang Shen,Structural stability of silicene-like nanotubes,Computer Physics Communications183 (2012) 30–33 ( abstract )119.A. Gray et al.,Mapping application performance to HPC architecture,Computer Physics Communications183 (2012) 520–529 ( abstract )120.Wei Li Cheah and Michael W. Finnis,Structure of multilayer ZrO2/SrTiO3,Journal of Materials Science47 (2012) 1631–1640 ( abstract )121.Qi-Jun Liu, Zheng-Tang Liu, Qian-QianGao, Li-Ping Feng and HaoTian, The doping effect of N substituting for different atoms in orthorhombic SrHfO3,Journal of Materials Science47 (2012) 3046–3051 ( abstract )122.A. Yangthaisong,Electronic and Lattice Vibrational Properties of Cubic SrHfO3 from First-Principles Calculations,Journal of Electronic Materials41 (2012) 535–539 ( abstract )123.M. J. Phasha, P. E. Ngoepe,An alternative DFT-based model for calculating structural and elastic properties of random binary HCP, FCC and BCC alloys: Mg-Li system as test case,Intermetallics21 (2012) 88–96 ( abstract )124.TeruyasuMizoguchi, KatsuyukiMatsunaga, Eita Tochigi, Yuichi Ikuhara, First principles pseudopotential calculation of electron energy loss near edge structures of lattice imperfections,Micron43 (2012) 37–42 ( abstract )125.D.G. McCulloch, D.W.M. Lau, R.J. Nicholls, J.M. Perkins,The near edge structure of cubic boron nitride,Micron43 (2012) 43–48 ( abstract )126.MasatakaHakamada, FumiHirashima, Kota Kajikawa and Mamoru Mabuchi, Magnetism of fcc/fcc, hcp/hcp twin and fcc/hcp twin-like boundaries in cobalt,Applied Physics A106 (2012) 237–244 ( abstract )127.Xing Ming et al.,First-principles study of pressure-induced magnetic transition in siderite FeCO3,Journal of Alloys and Compounds510 (2012) L1–L4 ( abstract )128.Tingting Tan, Zhengtang Liu, Yanyan Li,First-principles calculations of electronic and optical properties of Ti-doped monoclinic HfO2,Journal of Alloys and Compounds510 (2012) 78–82 ( abstract )129.Hsuan-Chung Wu, Syuan-Wei Lin, Jhao-Sian Wu,Effects of nitrogen concentration on N-doped anatase TiO2: Density functional theory and Hubbard U analysis,Journal of Alloys and Compounds522 (2012) 46–50 ( abstract )130.A. Albinati, D. Colognesi, P.A. Georgiev, C.M. Jensen, A.J. Ramirez-Cuesta, On the effect of thermal treatment and hydrogen vibrational dynamics in sodiumalanates: An inelastic neutron scattering study,Journal of Alloys and Compounds523 (2012) 108–113 ( abstract )131.Yongzhong Zhan, Mingjun Pang, Haizhou Wang, Yong Du,The structural, electronic, elastic and optical properties of AlCu(Se1-x Te x)2 compounds from first-principle calculations,Current Applied Physics12 (2012) 373–379 ( abstract )132.Mingjun Pang, Yongzhong Zhan, Haizhou Wang,Ab initio investigation into the structural, electronic and elastic properties of AlCu2TM (TM = Ti, Zr and Hf) ternary compounds,Current Applied Physics12 (2012) 957–962 ( abstract )133.N. Mazumder, A. Bharati, S. Saha, D. Sen, K.K. Chattopadhyay,Effect of Mg doping on the electrical properties of SnO2 nanoparticles,Current Applied Physics12 (2012) 975–982 ( abstract )134.Hongchen Du, Guixiang Wang, Xuedong Gong, Heming Xiao,Theoretical study on the adduct of chlorine trifluoride oxide and borontrifluoride-molecular and crystal structures, vibrational spectrum, and thermodynamic。
SrTiO3／α-Fe2O3异质结光阳极光电转换性能
短缺 ，成本高。为了降低成本，人们将 目光投 向了 中稳 定 的特性 ，是一 种重要 的光 电极 材料 。但 是 ，
制备工艺简单的光电化学 电池。对该系统 而言， Ｏｔ—Ｆｅ：Ｏ，的光电量子产率很低 Ｊ。一般而 言，低
制备 出在水 溶液 中稳 定 的 、能 吸 收太 阳光 中 可见 的空穴迁移率导致光生 电子空 穴对 的再复合、缺
（ＰＥＣ）作为转 化太 阳能 的载体 。光 伏器 件是 基 于 对太阳能 的吸收效率低。在上述 的光电极材料
无机 固态材料之间形成的固态结 ，以硅为代表 ，这 中，Ｏｔ—Ｆｅ Ｏ，材料的地球储量丰富 、成本低廉 ，并
类器件虽然具有很高的效率，但工艺复杂 ，原材料 具有带 隙窄 （２．１ ｅＶ）、能吸收可见光 、在水溶液
王耀 明 ，罗文俊 ，欧 阳述 昕 ，李朝升 ＇ ，于 涛 ’ ，邹志 刚 ’
（１．南京大学物理 系 环境材料 与再生能源研究 中心 ； ２．南京大学 材料科学 与工程系 ； ３．南京大学 固体微结构物理国家重点 实验室 ，江苏 南京 ２１００９３）
摘 要 ：作为一类重要的光电极材料，仅一Ｆｅ Ｏ 在太阳能转化方面有着潜在的应用前景。但是，光生电子空穴 对的再复合导致 一Ｆｅ Ｏ 的光电量子产率很低 。为了抑制光生 电子空穴 对的再 复合 ，提高 —Ｆｅ Ｏ 的光 电量 子产率 ，采用 Ｓｐｉｎｒｃｏａｔｉｎｇ方法在透 明导 电玻璃 ＦＴＯ（ＳｎＯ ：Ｆ）衬底上制备 了 ＳｒＴｉＯ ／ Ｆｅ Ｏ 异 质结薄膜光 电 极 ，并对该光 电极进行 了 ＸＲＤ、ＳＥＭ、紫外一可见透射光谱 的表征 。在三 电极光 电化 学测试 系统 中对 薄膜的光 电流一电压特性 、入射光子 电流转化效率 （Ｉｎｃｉｄｅｎｔ ｐｈｏｔｏｎ ｔｏ ｃｕｒｒｅｎｔ ｅｆｆｉｃｉｅｎｃｙ，ＩＰＣＥ）对波长 的依赖性 进行 了表 征。在相同的 ｘｅ灯 照 射 条件 下 ，ＳｒＴｉＯ ／ —Ｆｅ Ｏ 异 质 结 光 电极 的 光 电 流及 ＩＰＣＥ值 大 于 单 一 的 ＳｒＴｉＯ 、
CASTEP概述及一详细教程
在Element文本框中键入As。在a, b, c文本框中键入0.25。 按Add按钮。关闭对话框。
原子添加完毕，我们再使用对称操作工具来构建晶体结构当中 剩余的原子。这些原子也显示在邻近的单胞中。当然，我们也可 以通过重新建造晶体结构来移去这些原子。
从菜单栏中选择Build | Crystals | Rebuild Crystal...，按 下Rebuild按钮。在显示出的晶体结构中那些原子就被移走了。
除了总能量之外，在计算之后还可报告作用于原子上的力；也
能创建电荷密度文件；利用材料观测仪(Material Visualizer)允许目测 电荷密度的立体分布；还能报告计算中使用的Monkhorst-Park的k点 的电子能量，因此在CASTEP分析中可生成态密度图。
对于能够得到可靠结构信息的体系的电子性质的研究，能量任
几何优化方法
在缺损条件下，CASTEP使用BFGS几何优化方法。该方法通常 提供了寻找最低能量结构的最快途径，这是支持CASTEP单胞优化 的唯一模式。
衰减分子动力学( Damped molecular dynamics)方法是另一种可以 选择的方法，该方法对具有平滑势能表面的体系如分子晶体或表面 分子与BFGS同样有效。
定义时间步长(timestep ) 在积分算法中重要参数是时间步长。为更好利用计算时间，
应使用大的时间步长。然而，如果时间步长过大，则可导致积分 过程的不稳定和不精确。典型地，这表示为运动常数的系统偏差。
注意：量子力学分子动力学计算要求比力场动力学使用更小的时间步长。
动力学过程的约束 CASTEP支持Langevin NVT或NVE动力学过程的线性约束。然
CASTEP动力学任务
CASTEP动力学任务允许模拟结构中原子在计算力的影响下将 如何移动。
grieneisen et al., 2007)。 -回复
grieneisen et al., 2007）。
-回复[grieneisen et al., 2007）。
]，以中括号内的内容为主题，写一篇1500-2000字文章，一步一步回答文章题目：理解[grieneisen et al., 2007]的研究成果及其对现代科学的影响引言:在现代科学领域中，研究论文的引用是一种常见的做法。
引用能够增强研究的可靠性和重要性，同时也体现了研究者对相关文献的尊重和承认。
在过去的几十年里，许多重要的研究文章因为其发现和见解对整个领域做出了巨大贡献。
在本文中，我们将重点关注[grieneisen et al., 2007]这篇文章，探讨其研究成果以及对现代科学的影响。
第一部分：文章概述开篇，我们将简要介绍[grieneisen et al., 2007]这篇文章的背景和目的。
该研究论文主要关注科学文章的引用网络，并重点讨论引用的模式和趋势。
通过对大量的科学文献进行分析，研究团队试图揭示不同领域之间的关联和相互影响，以及科学研究的发展趋势。
第二部分：研究方法和数据分析接下来，我们将讨论[grieneisen et al., 2007]论文中使用的研究方法和数据分析。
研究团队收集了大量的科学文献，并将其构建为一个引用网络。
通过对这个网络的分析，他们发现了一些有趣的现象，比如科学合作的模式、科学家之间的合作关系、学科之间的联系等。
第三部分：主要研究发现和见解在本节中，我们将详细介绍[grieneisen et al., 2007]文章的主要研究发现和见解。
研究团队发现，科学家和学者之间的合作越来越频繁，尤其是跨学科的合作。
他们还发现了一些核心研究领域，这些领域在整个科学界具有较大的影响力，并且与其他学科之间存在紧密的联系。
此外，该研究还揭示了科学研究的发展趋势，以及某些领域的创新模式和转折点。
第四部分：对现代科学的影响最后，我们将探讨[grieneisen et al., 2007]这篇文章对现代科学的影响。
尼龙-6的溶解
铸型废尼龙6的溶解性能及
白炭黑改性研究
铸型废尼龙6的溶解性能及白炭黑改性研究
摘要本文介绍了目前国内外回收废旧塑料（主要是废旧尼龙6）的主要方法、成效以及发展趋势。本文还研究了溶解温度、溶解时间、溶解剂的用量对废旧尼龙的溶解性能的影响，以及用白炭黑作为增强剂对尼龙的强度的影响。实验结果表明，用冰乙酸作为溶剂，在120℃、用量8ml（尼龙质量为3g）、溶解30min时，所得产品品质最好。不同溶解剂和温度对尼龙6的溶解性能是主要的影响因素，以冰乙酸溶解性能最佳。
总之，未来塑料工业的发展围绕着“塑料与环境”这一中心展开。塑料废弃物的回收与利用的逐步发展，必然将促进工业的科技进步，并将成为进行环境保护提高资源利用率，造福人类的一项事业。
1.4
目前，国外尼龙6采用连续聚合方法生产。尼龙6的聚合过程近年来工艺变化不大，仍然是将己内酰胺与水通过开环、加聚、缩聚反应制成。在新产品方面，最近日本三菱化学开发了一种高刚性半芳香族尼龙树脂，它是由间苯二甲胺和己二酸反应制成的；而日本有关方面新研制出的尼龙9T则可耐290℃的高温，是由对苯二甲酸和壬二胺聚合而成，在电子工业中可作为聚苯硫醚（PPS）的替代物，具有吸水性低、耐化学腐蚀、耐磨性好等特点。在计算机、生物工程和纳米技术三大技术浪潮中，尼龙纳米复合材料是最早实现工业化的产品，具有很高的拉伸模量、拉伸强度和热变温度。采用Nanocor纳米粘土加工而成的尼龙6纳米复合材料制成流延膜，透氧率比普通尼龙少50％。尼龙6的纳米复合材料的纳米添加量只需3％～5％，就可将热变温度提高53％。
目前，我国对聚乙烯和聚丙烯的回收利用方式主要有两种，一种是对加工中的边角料破碎造粒后按15－25%的比例掺入新料中生产制品，另一种是对于较清洁且老化不十分严重的则经破碎和清洗后造粒降级使用。
两院院士评出2007年世界十大科技进展新闻
两院院士评出2007年世界十大科技进展新闻黄安文【期刊名称】《科技创新与品牌》【年(卷),期】2008()4【摘要】1．利用人体皮肤细胞“仿制”出胚胎干细胞美国和日本两个独立研究小组11月20日分别宣布，他们成功地将人体皮肤细胞改造成了几乎可以和胚胎干细胞相媲美的干细胞。
这一成果有望使胚胎干细胞研究避开一直以来面临的伦理争议，从而大大推动与干细胞有关的疾病疗法研究。
美国威斯康星大学麦迪逊分校一个研究小组和日本京都大学一个研究小组都利用了相同的技术——基因重新编排技术，即向皮肤细胞中植入一组4个基因，通过基因重新编排，使皮肤细胞具备胚胎干细胞的功能。
【总页数】3页(P66-68)【关键词】科技进展新闻;两院院士;胚胎干细胞;世界;威斯康星大学;伦理争议;京都大学;皮肤【作者】黄安文【作者单位】【正文语种】中文【中图分类】G526.6;G219.2【相关文献】1.中共中央国务院举行国家科学技术奖励大会/两院院士评选出2000年中国和世界十大科技进展新闻/中国科学院举行奖学金奖教金颁发仪式/中国科学院召开2001年工作会议/中国科学院体制创新的重大突破/《院士科普书系》第二辑出版/曙光3000超级服务器通过鉴定/周光召考察中国科学院基因组信息中心/中国科学院发布2001年"科学与社会"系列报告/中国科学院院士获赠法律服务卡/中国科技大学纳米研究获重要进展/我国人类遗传病基因克隆研究获重大进展/杨福家院士任英国诺丁汉大学校长/中国科学院等单位组织"科技下乡西部行"活动 [J],2.2002年公众关注的中国十大科技事件评选揭晓/两院院士评出2002年中国十大科技进展新闻/两院院士评选出2002年世界十大科技进展新闻/我国国际竞争力仍受科技竞争力不足制约/科技使上海人生活越来越时尚/中国科学家研制出对付草原首害疯草的"克星" [J],3.中国两院院士评出2014年中国、世界十大科技进展新闻 [J], ;4.两院院士评出2015年中国和世界十大科技进展新闻 [J],5.两院院士评出2007年中国和世界十大科技进展新闻 [J],因版权原因，仅展示原文概要，查看原文内容请购买。
- 1、下载文档前请自行甄别文档内容的完整性，平台不提供额外的编辑、内容补充、找答案等附加服务。
- 2、"仅部分预览"的文档,不可在线预览部分如存在完整性等问题,可反馈申请退款(可完整预览的文档不适用该条件!)。
- 3、如文档侵犯您的权益，请联系客服反馈,我们会尽快为您处理(人工客服工作时间：9:00-18:30)。
CASTEP发表文章汇总－2007年CASTEP Scientific References - 20071.Chris J. Pickard and Richard J. Needs,Structure of phase III of solid hydrogen,Nature Physics 3 (2007) 473–476 ( abstract )2.Angelos Michaelides and Karina Morgenstern,Ice nanoclusters at hydrophobic metal surfaces,Nature Materials 6 (2007) 597–601 ( abstract )3.Andras Kis et al.,Nanomechanical Investigation of Mo6S9-xIx Nanowire Bundles,Small 9 (2007) 1544–1548 ( abstract )4.Jing Lu et al.,Why Semiconducting Single-Walled Carbon Nanotubes are Separated from their Metallic Counterparts,Small 9 (2007) 1566–1576 ( abstract )5.Hao Wang et al.,Facet Stability in Oxygen-Induced Nanofaceting of Re(1231),ACS Nano 1 (2007) 449–455 ( abstract )6.Z X Guo, J W Ding, Y Xiao and D Y Xing,Raman frequency shift in oxygen-functionalized carbon nanotubes,Nanotechnology 18 (2007) 465706 ( abstract )7.Ming Ni et al.,First-principles study of hydrogen-passivated single-crystalline silicon nanotubes: electronic and opticalproperties,Nanotechnology 18 (2007) 505707 ( abstract )8.Hung-Jen Chen et al.,Silicon doping induced bending in aluminum nanowires,Applied Physics Letters 90 (2007) 023111 ( abstract )9.S.-P. Huang et al.,Density functional theoretical determinations of electronic and optical properties of nanowires and bulksfor CdS and CdSe,Applied Physics Letters 90 (2007) 031904 ( abstract )10. D. Liu, K. Tse, and J. Robertson,Electronic structure and defects of high dielectric constant gate oxide La2Hf2O2,Applied Physics Letters 90 (2007) 062901 ( abstract )11.X. D. Dai, J. H. Li, and B. X. Liu,Molecular statics calculation of the formation enthalpy for ternary metal systems based on the long-range empirical interatomic potentials,Applied Physics Letters 90 (2007) 131904 ( abstract )12.S. J. Clark, J. Robertson,Band gap and Schottky barrier heights of multiferroic BiFeO3,Applied Physics Letters 90 (2007) 132903 ( abstract )13. E. P. S. Tan et al.,Crystallinity and surface effects on Young's modulus of CuO nanowires,Applied Physics Letters 90 (2007) 163112 ( abstract )n Mi, Peng Xu, Hong Shen, Pei-Nan Wang, Weidian Shen,First-principles calculation of N:H codoping effect on energy gap narrowing of TiO2,Applied Physics Letters 90 (2007) 171909 ( abstract )15.X. Y. Chen, H. Cui, P. Liu, and G. W. Yang,Shape-induced ultraviolet absorption of CuO shuttlelike nanopar ticles,Applied Physics Letters 90 (2007) 183118 ( abstract )16.Huiyang Gou, Li Hou, Jingwu Zhang, Zhibin Wang, Lihua Gao, and Faming Gao,Cubic γ-Be3N2: A superhard semiconductor predicted from first principles,Applied Physics Letters 90 (2007) 191905 ( abstract )17.S. C. Ray et al.,Electronic structures and bonding properties of chlorine-treated nitrogenated carbon nanotubes: X-ray absorption and scanning photoelectron microscopy studies,Applied Physics Letters 90 (2007) 192107 ( abstract )18.Xiao-Jun Wang, Mei-Bo Tang, Jing-Tai Zhao, Hao-Hong Chen, and Xin-Xin Yang,Thermoelectric properties and electronic structure of Zintl compound BaZn2Sb2,Applied Physics Letters 90 (2007) 232107 ( abstract )19.Zhijian Wu and Jian Meng,Elastic and electronic properties of CoFe3N, RhFe3N, and IrFe3N from first principles,Applied Physics Letters 90 (2007) 241901 ( abstract )20.H. P. Xiang, X. J. Liu, E. J. Zhao, J. Meng and Z. J. Wu,Ferrimagnetic and half-metallic CaCu3Fe4O12: Prediction from first principles investigation,Applied Physics Letters 91 (2007) 011903 ( abstract )21.Qing-Qing Sun et al.,Effects of chlorine residue in atomic layer deposition hafnium oxide: A density-functional-theory study, Applied Physics Letters 91 (2007) 022901 ( abstract )22.X. L. Wang, E. Takayama-Muromachi, S. X. Dou and Z. X. Cheng,Band structures, magnetic properties, and enhanced magnetoresistance in the high pressure phase of Gd and Y doped two-dimensional perovskite Sr2CoO4 compounds,Applied Physics Letters 91 (2007) 062501 ( abstract )23.R. Z. Zhang et al.,Dopant position in Ti-doped high-temperature phase Ta2O5: First principles study,Applied Physics Letters 91 (2007) 092909 ( abstract )24.Yupeng Yuan et al.,Large impact of strontium substitution on photocatalytic water splitting activity of BaSnO3,Applied Physics Letters 91 (2007) 094107 ( abstract )25. A. Chroneos, R. W. Grimes, B. P. Uberuaga, S. Brotzmann and H. Bracht,Vacancy-arsenic clusters in germanium,Applied Physics Letters 91 (2007) 192106 ( abstract )26.Z. G. Yi and J. H. Ye,Band gap tuning of Na1−x La x Ta1−x Co x O3 solid solutions for visible light photocatalysis,Applied Physics Letters 91 (2007) 254108 ( abstract )27.K. Xiong, Y. Du, K. Tse and J. Robertson,Defect states in the high-dielectric-constant gate oxide HfSiO4,Journal of Applied Physics 101 (2007) 024101 ( abstract )28.Cheng-Jun Duan, Xiao-Jun Wang, and Jing-Tai Zhao,Luminescent properties and electronic structures of rare earth and alkaline earth borates of REBa3B9O18 (RE=Lu,Y),Journal of Applied Physics 101 (2007) 023501 ( abstract )29.Yu-Sheng Chang et al.,Structural and optical properties of single crystal Zn1-xMgxO nanorods - Experimental and theoretical studies,Journal of Applied Physics 101 (2007) 033502 ( abstract )30.Carey M. Tanner, Jongwoo Choi, and Jane P. Chang,Electronic structure and band alignment at the HfO2/4H-SiC interface,Journal of Applied Physics 101 (2007) 034108 ( abstract )31.Jan Vanhellemont, P. Spiewak, K. Sueoka,On the solubility and diffusivity of the intrinsic point defects in germanium,Journal of Applied Physics 101 (2007) 036103 ( abstract )32.Hiroyasu Shimizu et al.,Raman and x-ray diffraction studies of Ba doped germanium clathrate Ba8Ge43 at high pressures,Journal of Applied Physics 101 (2007) 063549 ( abstract )33.Xiaoguang Luo et al.,Ground-state properties and hardness of high density BC6N phases originating fr om diamond structure, Journal of Applied Physics 101 (2007) 083505 ( abstract )34.Q. W. Yao et al.,Band structures, and magnetic and transport properties of La doped two dimensional Sr2CoO4,Journal of Applied Physics 101 (2007) 09N515 ( abstract )35.Wei Jia et al.,Electronic structure and ferromagnetic properties of Cu-doped AlN from first principles,Journal of Applied Physics 101 (2007) 113918 ( abstract )36.M. Yang, S. J. Wang, Y. P. Feng, G. W. Peng, and Y. Y. Sun,Electronic structure of germanium nitride considered for gate dielectrics,Journal of Applied Physics 102 (2007) 013507 ( abstract )37.Jian Zhang et al.,First principles calculations of mechanical properties of the YVO4 single crystal,Journal of Applied Physics 102 (2007) 023516 ( abstract )38. E. W. S. Caetano et al.,Si-SiO2-Si and Si-CaCO3-Si core-double-shell nanoparticles: Tuning light emission from infrared to ultraviolet,Journal of Applied Physics 102 (2007) 023712 ( abstract )39. A. Bouhemadou and R. Khenata,Prediction study of structural and elastic properties under the pressure effect of M2GaC (M=Ti,V,Nb,Ta), Journal of Applied Physics 102 (2007) 043528 ( abstract )40.L. F. He, J. Y. Wang, Y. W. Bao, and Y. C. Zhou,Elastic and thermal properties of Zr2Al3C4: Experimental investigations and ab initio calculations, Journal of Applied Physics 102 (2007) 043531 ( abstract )41. A. Chroneos, B. P. Uberuaga, R. W. Grimes,Carbon, dopant, and vacancy interactions in germanium,Journal of Applied Physics 102 (2007) 083707 ( abstract )42.K. Xiong, J. Robertson, S. J. Clark,Behavior of hydrogen in wide band gap oxides,Journal of Applied Physics 102 (2007) 083710 ( abstract )43.Zheshuai Lin and Paul D. Bristowe,A density functional study of the effect of hydrogen on the strength of an epitaxial Ag/ZnO interface,Journal of Applied Physics 102 (2007) 103513 ( abstract )44.Barbara Falabretti and John Robertson,Electronic structures and doping of SnO2, CuAlO2, and CuInO2,Journal of Applied Physics 102 (2007) 123703 ( abstract )45.Hiroshi Yamada and Chao-Nan Xu,Ab initio calculations of the mechanical properties of SrAl2O4 stuffed tridymite,Journal of Applied Physics 102 (2007) 126103 ( abstract )46. A. N. Chaika et al.,Atomic Row Doubling in the STM Images of Cu(014)-O Obtained with MnNi Tips,Physical Review Letters 98 (2007) 206101 ( abstract )47.Koon-Yiu Tse and John Robertson,Control of Schottky Barrier Heights on High-K Gate Dielectrics for Future Complementary Metal-Oxide Semiconductor Devices,Physical Review Letters 99 (2007) 086805 ( abstract )48.Z. W. Chen et al.,Crystal structure and physical properties of OsN2 and PtN2 in the marcasite phase,Physical Review B 75 (2007) 054103 ( abstract )49.Zhijian Wu, Xianfeng Hao, Xiaojuan Liu, and Jian Meng,Structures and elastic properties of OsN2 investigated via first-principles density functional calculations, Physical Review B 75 (2007) 054115 ( abstract )50.Zu-Fei Huang, Fei Du, Chun-Zhong Wang, Deng-Pan Wang, and Gang Chen,Low-spin Mn3+ ion in rhombohedral LiMnO2 predicted by first-principles calculations,Physical Review B 75 (2007) 054411 ( abstract )51.S. Ostanin and P. Zeller,Ab initio study of uranyl peroxides: Electronic factors behind the phase stability,Physical Review B 75 (2007) 073101 ( abstract )52.Gabor Csanyi, Chris J. Pickard, B. D. Simons, and R. J. Needs,Graphite intercalation compounds under pressure: A first-principles density functional theory study, Physical Review B 75 (2007) 085432 ( abstract )53.J. M. Lu et al.,Point defects and their interaction in TiNi from first-principles calculations,Physical Review B 75 (2007) 094108 ( abstract )54.X. D. Dai, Y. Kong, J. H. Li,Long-range empirical potential model: Application to fcc transition metals and alloys,Physical Review B 75 (2007) 104101 ( abstract )55.Jingyun Zhang et al.,Phonon and elastic instabilities in rocksalt alkali hydrides under pressure: First-principles study, Physical Review B 75 (2007) 104115 ( abstract )56.Lijun Zhang et al.,CaCl2-type high-pressure phase of magnesium hydride predicted by ab initio phonon calculations, Physical Review B 75 (2007) 144109 ( abstract )57.Jorge O. Sofo, Ajay S. Chaudhari and Greg D. Barber,Graphane: A two-dimensional hydrocarbon,Physical Review B 75 (2007) 153401 ( abstract )58.K. Radican, N. Berdunov, G. Manai, and I. V. Shvets,Epitaxial molybdenum oxide grown on Mo(110): LEED, STM, and density functional theory calculations, Physical Review B 75 (2007) 155434 ( abstract )rs Hultman et al.,Interface structure in superhard TiN-SiN nanolaminates and nanocomposites: Film growth experiments and ab initio calculations,Physical Review B 75 (2007) 155437 ( abstract )60.X. H. Yan et al.,Density functional calculations of carbon nanotubes: Behavior of double-walled nanotubes compared to classical cylindrical capacitors,Physical Review B 75 (2007) 195442 ( abstract )61. C. Eames, M. I. J. Probert, and S. P. Tear,Quantitative LEED I-V and ab initio study of the Si(111)-3x2-Sm surface structure and the missing half-order spots in the 3x1 diffraction pattern,Physical Review B 75 (2007) 205420 ( abstract )62.Zheshuai Lin and Paul D. Bristowe,Microscopic characteristics of the Ag(111)/ZnO(0001) interface present in optical coatings,Physical Review B 75 (2007) 205423 ( abstract )63. C. H. Hu, D. M. Chen, Y. M. Wang, D. S. Xu, and K. Yang,Structural transition of Li2BeH4 under high pressure: A first-principles study,Physical Review B 75 (2007) 224108 ( abstract )64.W. Liu, W. T. Zheng, and Q. Jiang,First-principles study of the surface energy and work function of III-V semiconductor compounds, Physical Review B 75 (2007) 235322 ( abstract )65.Lionel Truflandier, Michael Paris, and Florent Boucher,Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systemsusing the gauge-including projector augmented-wave method,Physical Review B 76 (2007) 035102 ( abstract )66.Zhi-jian Wu et al.,Crystal structures and elastic properties of superhard IrN2 and IrN3 from first principles,Physical Review B 76 (2007) 054115 ( abstract )67.Y. J. Li et al.,Interaction between hydrogen and the alloying atom in palladium,Physical Review B 76 (2007) 064110 ( abstract )68.Bo Li, Angelos Michaelides, and Matthias Scheffler,Density functional theory study of flat and stepped NaCl(001),Physical Review B 76 (2007) 075401 ( abstract )69.Dominik B. Jochym and Stewart J. Clark,Exchange-correlation holes in metal surfaces using nonlocal density-functional theory,Physical Review B 76 (2007) 075411 ( abstract )70.Xiaoguang Luo et al.,First-principles study of wurtzite BC2N,Physical Review B 76 (2007) 092107 ( abstract )71.Xiaoguang Luo et al.,Body-centered superhard BC2N phases from first principles,Physical Review B 76 (2007) 094103 ( abstract )72.Xiang-Feng Zhou et al.,Most likely phase of superhard BC2N by ab initio calculations,Physical Review B 76 (2007) 100101 ( abstract )73.Defang Duan et al.,Ab initio studies of solid bromine under high pressure,Physical Review B 76 (2007) 104113 ( abstract )74.Jian-Min Zhang, Jie Cui, Ke-Wei Xu, Vincent Ji, and Zhen-Yong Man,Ab initio modeling of CaTiO3 (110) polar surfaces,Physical Review B 76 (2007) 115426 ( abstract )75.Fernando Alvarez-Ramirez,Ab initio simulation of the structural and electronic properties of aluminosilicate and aluminogermanate natotubes with imogolite-like structure,Physical Review B 76 (2007) 125421 ( abstract )76. C. H. Hu, Y. M. Wang, D. M. Chen, D. S. Xu, and K. Yang,First-principles calculations of structural, electronic, and thermodynamic properties of Na2BeH4, Physical Review B 76 (2007) 144104 ( abstract )77.Chris J. Pickard and R. J. Needs,Metallization of aluminum hydride at high pressures: A first-principles study,Physical Review B 76 (2007) 144114 ( abstract )78.Hongping Xiang, Xiaojuan Liu, Erjun Zhao, Jian Meng, and Zhijian Wu,First-principles study on the conducting mechanism of the heavy-fermion system CaCu3Ru4O12,Physical Review B 76 (2007) 155103 ( abstract )79.Yue Chen, Jia-Xiang Shang, and Yue Zhang,Bonding characteristics and site occupancies of alloying elements in different Nb5Si3 phases f rom first principles,Physical Review B 76 (2007) 184204 ( abstract )80.S. Murphy et al.,Asymmetry effects in atomically resolved STM images of Cu(014)-O and W(100)-O surfaces measured with MnNi tips,Physical Review B 76 (2007) 245423 ( abstract )81.P. Kaghazchi and T. Jacob,First-principles studies on clean and oxygen-adsorbed Ir(110) surfaces,Physical Review B 76 (2007) 245425 ( abstract )82.Run Long, Ying Dai, Lin Yu, Meng Guo, and Baibiao Huang,Structural, Electronic, and Optical Properties of Oxygen Defects in Zn3N2,J. Phys. Chem. B 111 (2007) 3379–3383 ( abstract )83.Haruhiko Kadowaki et al.,Overall Splitting of Water by RuO2-Loaded PbWO4 Photocatalyst with d10s2-d0 Configuration,J. Phys. Chem. C 111 (2007) 439–444 ( abstract )84.Run Long, Ying Dai, and Lin Yu,Structural and Electronic Properties of Oxygen-Adsorbed Diamond (100) Surface,J. Phys. Chem. C 111 (2007) 855–859 ( abstract )85.Yungi Lee et al.,Zinc Germanium Oxynitride as a Photocatalyst for Overall Water Splitting under Visible Light,J. Phys. Chem. C 111 (2007) 1042–1048 ( abstract )86.Yu Chen, Jing Lu, and Zhengxiang Gao,Structural and Electronic Study of Nanoscrolls Rolled up by a Single Graphene Sheet,J. Phys. Chem. C 111 (2007) 1625–1630 ( abstract )87.Chunli Li and Phillip Choi,Molecular Dynamics Study of the Adsorption Behavior of Normal Alkanes on a Relaxed α-Al2O3 (0001) Surface, J. Phys. Chem. C 111 (2007) 1747–1753 ( abstract )88.Lu Wang et al.,Static and Optical Transverse and Longitudinal Screened Polarizabilities of Boron Nitride Nanotubes, J. Phys. Chem. C 111 (2007) 3285–3289 ( abstract )89.Cuikun Lin, Cuimiao Zhang, and Jun Lin,Phase Transformation and Photoluminescence Properties of Nanocrystalline ZrO2 Powders Prepared via the Pechini-type Sol-Gel Process,J. Phys. Chem. C 111 (2007) 3300–3307 ( abstract )90.Wen-Dung Hsu, Sanja Tepavcevic, Luke Hanley, and Susan B. Sinnott,Mechanistic Studies of Surface Polymerization by Ion-Assisted Deposition,J. Phys. Chem. C 111 (2007) 4199–4208 ( abstract )91.Kian Soon Yong, Yong Ping Zhang, Shuo Wang Yang, Ping Wu, and Guo Qin Xu,Chemisorption of Pentacene on Si(111)-7x7 Studied via Scanning Tunneling Microscopy and Density Functional Theory,J. Phys. Chem. C 111 (2007) 4285–4293 ( abstract )92.Zhong-Yun Ma, Chun-Fang Huo, Xiao-Yuan Liao, Yong-Wang Li, Jianguo Wang, and Haijun Jiao,Density Functional Theory Study of CO and Hydrogen Co-adsorption on the Fe(111) Surface,J. Phys. Chem. C 111 (2007) 4305–4314 ( abstract )93.Qin Han et al.,Growth and Properties of Single-Crystalline γ-Fe2O3 Nanowires,J. Phys. Chem. C 111 (2007) 5034–5038 ( abstract )94.Sheng-Guang Wang et al.,Formation of Carbon Species on Ni(111): Structure and Stability,J. Phys. Chem. C 111 (2007) 10894–10903 ( abstract )95.Colin L. Freeman et al.,New Forcefields for Modeling Biomineralization Processes,J. Phys. Chem. C 111 (2007) 11943–11951 ( abstract )96.You Han, Chang-jun Liu, and Qingfeng Ge,Effect of Surface Oxygen Vacancy on Pt Cluster Adsorption and Growth on the Defective Anatase TiO2(101) Surface,J. Phys. Chem. C 111 (2007) 16397–16404 ( abstract )97.Sheng-Guang Wang et al.,Factors Controlling the Interaction of CO2 with Transition Metal Surfaces,J. Phys. Chem. C 111 (2007) 16934–16940 ( abstract )98.Fook Chiong Cheong et al.,WO3-x Nanorods Synthesized on a Thermal Hot Plate,J. Phys. Chem. C 111 (2007) 17193–17199 ( abstract ) Lu Wang et al.,Optical Absorption Spectra and Polarizabilities of Silicon Carbide Nanotubes: A First Principles Study, J. Phys. Chem. C 111 (2007) 18864–18870 ( abstract )99. A. T. Anghel, D. J. Wales, S. J. Jenkins, and D. A. King,Theory of C2Hx species on Pt{110} (1x2): Reaction pathways for dehydrogenation,The Journal of Chemical Physics 126 (2007) 044710 ( abstract )100.Jing Ning et al.,Effect of the continuity of the π-conjugation on the conductance of ruthenium-octene-ruthenium molecular junctions,The Journal of Chemical Physics 126 (2007) 174706 ( abstract )101.Paul Crawford and P. Hu,Trends in C-O and C-N bond formations over transition metal surfaces: An insight into kinetic sensitivity in catalytic reactions,The Journal of Chemical Physics 126 (2007) 194706 ( abstract )102.Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Francesco Mauri,A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems,The Journal of Chemical Physics 127 (2007) 204107 ( abstract )103.Weidong Dou et al.,Study on the interaction between tetracene and Cu(110) surface,The Journal of Chemical Physics 127 (2007) 224709 ( abstract )104.Chris J. Pickard and R. J. Needs,When is H2O not water?The Journal of Chemical Physics 127 (2007) 244503 ( abstract )105.Oliver R. Inderwildi, Stephen J. Jenkins, and David A. King,An Unexpected Pathway for the Catalytic Oxidation of Methylidyne on Rh{111} as a Route to Syngas, J. Am. Chem. Soc. 129 (2007) 1751–1759 ( abstract )106.Eva Zurek, Chris J. Pickard, and Jochen Autschbach,A Density Functional Study of the 13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes,J. Am. Chem. Soc. 129 (2007) 4430–4439 ( abstract )107.Chris J. Pickard, Elodie Salager, Guido Pintacuda, Benedicte Elena and Lyndon Emsley, Resolving Structures from Powders by NMR Crystallography Using Combined Proton Spin Diffusion and Plane Wave DFT Calculations,J. Am. Chem. Soc. 129 (2007) 8932–8933 ( abstract )108.Sang-Eun Bae, Karen L. Stewart, and Andrew A. Gewirth,Nitrate Adsorption and Reduction on Cu(100) in Acidic Solution,J. Am. Chem. Soc. 129 (2007) 10171–10180 ( abstract )109.Toshitaka Kubo, Hideo Orita, and Hisakazu Nozoye,Surface Structures of Rutile TiO2 (011),J. Am. Chem. Soc. 129 (2007) 10474–10478 ( abstract )110.Sharon E. Ashbrook et al.,17O and 29Si NMR Parameters of MgSiO3 Phases from High-Resolution Solid-State NMR Spectroscopy and First-Principles Calculations,J. Am. Chem. Soc. 129 (2007) 13213–13224 ( abstract )111.Yue Chen, Jia-Xiang Shang and Yue Zhang,Effects of alloying element Ti on α-Nb5Si3 and Nb3Al from first principles,J. Phys.: Condens. Matter 19 (2007) 016215 ( abstract )112. E A Kotomin, R W Grimes, Y Mastrikov and N J Ashley,Atomic scale DFT simulations of point defects in uranium nitride,J. Phys.: Condens. Matter 19 (2007) 106208 ( abstract )113.J M Henriques, E W S Caetano, V N Freire, J A P da Costa and E L Albuquerque,Structural, electronic, and optical absorption properties of orthorhombic CaSnO3 through ab initio calculations,J. Phys.: Condens. Matter 19 (2007) 106214 ( abstract )114.Jerzy Romiszewski et al.,Pressure-induced transformations of AgIIF2- towards an 'infinite layer' d9 material,J. Phys.: Condens. Matter 19 (2007) 116206 ( abstract )115.Pavel Goudochnikov and Andrew J Bell,Correlations between transition temperature, tolerance factor and cohesive energy in 2+:4+ perovskit es, J. Phys.: Condens. Matter 19 (2007) 176201 ( abstract )116. C H Hu, D M Chen, Y M Wang, D S Xu and K Yang,First-principles investigations of the pressure-induced structural transitions in Mg(AlH4)2,J. Phys.: Condens. Matter 19 (2007) 176205 ( abstract )117.Xianfeng Hao et al.,Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations,J. Phys.: Condens. Matter 19 (2007) 196212 ( abstract )118.Y Long and N X Chen,Pair potential approach for metal/Al2O3 interface,J. Phys.: Condens. Matter 19 (2007) 196216 ( abstract )119. D Lahav and T Kluner,A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111),J. Phys.: Condens. Matter 19 (2007) 226001 ( abstract )120.K Knorr, L Peters, B Winkler, V Milman and A G Castellanos-Guzman,Correlation between composition and structure in boracites,J. Phys.: Condens. Matter 19 (2007) 275207 ( abstract )121. E Regalado and R Escamilla,Elastic properties of superconducting NbB2+x obtained from first-principles calculations,J. Phys.: Condens. Matter 19 (2007) 376209 ( abstract )122.Rodolfo Cisneros, Carlos Ramirez and Chumin Wang,Ellipsometry and ab initio approaches to the refractive index of porous silicon,J. Phys.: Condens. Matter 19 (2007) 395010 ( abstract )123.Y. Li et al.,First-principles studies of phonon softening in rocksalt AgF under pressure,J. Phys.: Condens. Matter 19 (2007) 425217 ( abstract )124.Q. Li et al.,The effects of pressure on the electronic, transport and dynamical properties of AuX2 (X = Al, Ga and In), J. Phys.: Condens. Matter 19 (2007) 425224 ( abstract )125.Y. H. Liu et al.,Phase transition and optical properties of CaCl2 under high pressure by ab initio pseudopotential plane-wave calculations,J. Phys.: Condens. Matter 19 (2007) 425225 ( abstract )126.X. L. Wang et al.,Prediction of a new layered phase of nitrogen from first-principles simulations,J. Phys.: Condens. Matter 19 (2007) 425226 ( abstract )127.Y. W. Li et al.,The pressure-induced phase transition in SnO: a first-principles study,J. Phys.: Condens. Matter 19 (2007) 425230 ( abstract )128.Xinyu Zhang et al.,Electronic and optical properties of rock-salt aluminum nitride obtained from first principles,J. Phys.: Condens. Matter 19 (2007) 425231 ( abstract )129.Liancheng Wang et al.,Structural and dynamical properties of H2S under high pressure: ab initio molecular dynamics studies, J. Phys.: Condens. Matter 19 (2007) 425232 ( abstract )130.Jian-Ming Hu, Shu-Ping Huang, Zhi Xie, Hui Hu and Wen-Dan Cheng,First-principles study of the elastic and optical properties of the pseudocubic Si3As4, Ge3As4 and Sn3As4, J. Phys.: Condens. Matter 19 (2007) 496215 ( abstract )131.Ying Xie, Hong-gang Fu, Hai-tao Yu, Guo-xu Zhang and Jia-zhong Sun,A first-principles investigation into the ferroelectric and antiferrodistortive instabilities of cubicSrTiO3,J. Phys.: Condens. Matter 19 (2007) 506213 ( abstract )132.Yaoming Wang et al.,Enhancement of photoelectric conversion properties of SrTiO3/α-Fe2O3 heterojunction photoanode, J. Phys. D: Appl. Phys. 40 (2007) 3925–3930 ( abstract )133.S K Medeiros, E L Albuquerque, F F Maia Jr, E W S Caetano and V N Freire,Electronic and optical properties of CaCO3 calcite, and excitons in Si@CaCO3 and CaCO3@SiO2 core-shell quantum dots,J. Phys. D: Appl. Phys. 40 (2007) 5747–5752 ( abstract )134.Keith Niedfeldt, Peter Nordlander and Emily A. Carter,Prediction of structure-dependent charge transfer rates for a Li atom outside a Si(001) surface, Surface Science 601 (2007) L29–L33 ( abstract )135.Sheng-Guang Wang et al.,Kinetic aspect of CO2 reforming of CH4 on Ni(111): A density functional theory calculation,Surface Science 601 (2007) 1271–1284 ( abstract )136.M.F. Luo, G.R. Hu and M.H. Lee,Surface structures of atomic hydrogen adsorbed on Cu(111) surface studied by density-functional-theory calculations,Surface Science 601 (2007) 1461–1466 ( abstract )137.I.V. Shvets, S. Murphy and V. Kalinin,Nanowedge island formation on Mo(1 1 0),Surface Science 601 (2007) 3169–3178 ( abstract )138.Kai Tian, Xue-Yan Tu and Shu-Shan Dai,NO dissociation pathways on Rh(1 0 0), (1 1 0), and (1 1 1) surfaces: A comparative density functional theory study,Surface Science 601 (2007) 3186–3195 ( abstract )139.O.R. Inderwildi, S.J. Jenkina and D.A. King,When adding an unreactive metal enhances catalytic activity: NOx decomposition over silver-rhodium bimetallic surfaces,Surface Science 601 (2007) L103 L108 ( abstract )140.Daniel J. Cole, Mike C. Payne and Lucio Colombi Ciacchi,Stress development and impurity segregation during oxidation of the Si(100) surface,Surface Science 601 (2007) 4888–4898 ( abstract )141.Xiao Liang Hu, Angelos Michaelides,Ice formation on kaolinite: Lattice match or amphoterism?Surface Science 601 (2007) 5378–5381 ( abstract )142.G.U. von Oertzen, W.M. Skinner, H.W. Nesbitt, A.R. Pratt and A.N. Buckley,Cu adsorption on pyrite (1 0 0): Ab initio and spectroscopic studies,Surface Science 601 (2007) 5794–5799 ( abstract )143.H.J. Zhang, G. Chen and Z.H. Li,First principle study of SrTiO3 (0 0 1) surface and adsorption of NO on SrTiO3 (0 0 1),Applied Surface Science 253 (2007) 8345–8351 ( abstract )144.Pepa Cabrera-Sanfelix, Stephen Holloway and George R. Darling,Monolayer adsorption of water on NaCl(1 0 0),Applied Surface Science 254 (2007) 87–91 ( abstract )145.X.L. Han, Q. Wang, D.L. Sun and H.X. Zhang,First-principles study of the effect of hydrogen on the Ti self-diffusion characteristics in the alpha Ti-H system,Scripta Materialia 56 (2007) 77–80 ( abstract )146.X.D. Dai, J.H. Li and B.X. Liu,The metallic glass-forming region of a ternary metal system predicted by interatomic potential through molecular dynamics simulation,Scripta Materialia 56 (2007) 161–164 ( abstract )147.Changlong Tan, Wei Cai and Xiaohua Tian,Structural, electronic and elastic properties of NbRu high-temperature shape memory alloys,Scripta Materialia 56 (2007) 625–628 ( abstract )148.Mohamed Abdel-Hady et al.,Phase stability change with Zr content in β-type Ti-Nb alloys,Scripta Materialia 56 (2007) 1000–1003 ( abstract )149.Shigenori Matsushima et al.,First-principles energy band calculation for undoped and S-doped TiO2 with anatase structure,Journal of Physics and Chemistry of Solids 68 (2007) 206–210 ( abstract )150. A. Bouhemadou and R. Khenata,First-principles studies of pressure dependence of elastic and electronic properties in filled tetrahedral semiconductors LiMgX (X=N, P, and As),Journal of Physics and Chemistry of Solids 68 (2007) 549–555 ( abstract )151.Gunhild U. von Oertzen and Andrea R. Gerson,The effects of O deficiency on the electronic structure of rutile TiO2,Journal of Physics and Chemistry of Solids 68 (2007) 324–330 ( abstract )152. B. Andriyevsky et al.,Band structure and optical spectra of RbNH4SO4 crystals,Journal of Physics and Chemistry of Solids 68 (2007) 1892–1896 ( abstract )。