CASTEP发表文章汇总-2007

CASTEP发表文章汇总－2007年

CASTEP Scientific References - 2007

1.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 optical

properties,

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 bulks

for 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 )