CASTEP 发表论文.docx

1、CASTEP 发表论文CASTEP Scientific References - 2007 1. Chris J. Pickard and Richard J. Needs, Structure of phase III of solid hydrogen, Nature Physics 3 (2007) 473476 ( abstract ) 2. Angelos Michaelides and Karina Morgenstern, Ice nanoclusters at hydrophobic metal surfaces, Nature Materials 6 (2007) 5976

2、01 ( abstract ) 3. Andras Kis et al., Nanomechanical Investigation of Mo6S9-xIx Nanowire Bundles, Small 9 (2007) 15441548 ( abstract ) 4. Jing Lu et al., Why Semiconducting Single-Walled Carbon Nanotubes are Separated from their Metallic Counterparts, Small 9 (2007) 15661576 ( abstract ) 5. Hao Wang

3、 et al., Facet Stability in Oxygen-Induced Nanofaceting of Re(1231), ACS Nano 1 (2007) 449455 ( 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 stud

4、y 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., D

5、ensity 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, App

6、lied 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

7、, 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 Youngs modulus of CuO nanowires, Applied Physics Letters 90 (2007) 163112 ( abstract ) 14. Lan Mi, Peng Xu

8、, 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 nanoparticles, A

9、pplied Physics Letters 90 (2007) 183118 ( abstract ) 16. Huiyang Gou, Li Hou, Jingwu Zhang, Zhibin Wang, Lihua Gao, and Faming Gao, Cubic -Be3N2: A superhard semiconductor predicted from first principles, Applied Physics Letters 90 (2007) 191905 ( abstract ) 17. S. C. Ray et al., Electronic structur

10、es 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

11、 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

12、. 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-functi

13、onal-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, A

14、pplied 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

15、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 Na

16、1xLaxTa1xCoxO3 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-Ju

17、n 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-xM

18、gxO 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

19、 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, J

20、ournal of Applied Physics 101 (2007) 063549 ( abstract ) 33. Xiaoguang Luo et al., Ground-state properties and hardness of high density BC6N phases originating from diamond structure, Journal of Applied Physics 101 (2007) 083505 ( abstract ) 34. Q. W. Yao et al., Band structures, and magnetic and tr

21、ansport 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.

22、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 Appli

23、ed 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 struc

24、tural 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 o

25、f 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, Jour

26、nal 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, Ele

27、ctronic 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.

28、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 D

29、evices, 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 pr

30、operties 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 R

31、eview 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

32、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