Elastic and electronic properties of Pbca-BN: First-principles calculations

Computational Materials Science

Volumn 85, Issue , 2014, Pages 80-87

  Fan, Qingyang ^a   Wei, Qun ^a   Yan, Haiyan ^b   Zhang, Meiguang ^b   Zhang, Zixia ^a   Zhang, Junqin ^a   Zhang, Dongyun ^c  

^a XIDIAN UNIVERSITY   (China)

^b BAOJI UNIVERSITY OF ARTS AND SCIENCES   (China)

^c HARBIN INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Boron nitride; Elastic properties; Electronic structures; First principles calculations

Indexed keywords

DENSITY FUNCTIONAL THEORY METHODS; ELASTIC AND ELECTRONIC PROPERTIES; ELASTIC PROPERTIES; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; MECHANICALLY STABLE; ORTHORHOMBIC STRUCTURES; ULTRASOFT PSEUDOPOTENTIALS;

BORON NITRIDE; ELASTIC MODULI; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; INDUSTRIAL APPLICATIONS; LOCAL DENSITY APPROXIMATION;

CALCULATIONS;

EID: 84892602135     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2013.12.045     Document Type: Article

References (45)

1. R.H. Wentorf J. Chem. Phys. 26 1957 956
2. R.T. Paine, and C.K. Narula Chem. Rev. 90 1990 73
3. N.G. Chopra, R.J. Luyken, K. Cherrey, V.H. Crespi, M.L. Cohen, S.G. Louie, and A. Zettl Science 269 1995 966
4. R.H. Wentorf J. Chem. Phys. 34 1961 809
5. F.P. Bundy, H.T. Hall, H.M. Strong, and R.H. Wentore Nature 176 1955 51
6. B. Wen, J. Zhao, R. Melnik, and Y. Tian Phys. Chem. Chem. Phys. 13 2011 14565
7. L. Hromadová, and R. Martoňák Phys. Rev. B 84 2011 224108
8. Z. Li, and F. Gao Phys. Chem. Chem. Phys. 14 2012 869
9. K. Umemoto, R.M. Wentzcovitch, S. Saito, and T. Miyake Phys. Rev. Lett. 104 2010 125504
10. X.F. Zhou, G.R. Qian, X. Dong, L. Zhang, Y. Tian, and H.T. Wang Phys. Rev. B 82 2010 134126
11. Y. Meng, H.K. Mao, P.J. Eng, T.P. Trainor, M. Newville, M.Y. Hu, C.C. Kao, J.F. Shu, D. Hausermann, and R.J. Hemley Nat. Mater. 3 2004 111
12. J.W. Yang, X.R. Chen, F. Luo, and G.F. Ji Physica B 404 2009 3608
13. Q. Huang, D. Yu, Z. Zhao, S. Fu, M. Xiong, Q. Wang, Y. Gao, K. Luo, J. He, and Y. Tian J. Appl. Phys. 112 2012 053518
14. X. Jiang, J.J. Zhao, and R. Ahuja J. Phys-Condens. Mat. 25 2013 122204
15. L. Liu, Y. Feng, and Z. Shen Phys. Rev. B 68 2003 104102
16. X. Zhang, Y. Wang, J. Lv, C. Zhu, Q. Li, M. Zhang, Q. Li, and Y. Ma J. Chem. Phys. 138 2013 114101
17. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864
18. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
19. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
20. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
21. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
22. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I.J. Probert, K. Refson, and M.C. Payne Z. Kristallogr. 220 2005 567
23. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
24. B.G. Pfrommer, M. Côté, S.G. Louie, and M.L. Cohen J. Comput. Phys. 131 1997 233
25. F.P. Bundy, and R.H. Wentorf J. Chem. Phys. 38 1963 1144
26. S.P. Gao, J. Zhu, and J. Yuan Chem. Phys. Lett. 400 2004 413
27. C.Z. Fan, S.Y. Zeng, L.X. Li, Z.J. Zhan, R.P. Liu, W.K. Wang, P. Zhang, and Y.G. Yao Phys. Rev. B 74 2006 125118
28. F. Gao, J. He, E. Wu, S. Liu, D. Yu, D. Li, S. Zhang, and Y. Tian Phys. Rev. Lett. 91 2003 015502
29. A. Šimůnek, and J. Vackář Phys. Rev. Lett. 96 2006 085501
30. J.F. Nye Physical Properties of Crystals 1985 Oxford University Press
31. W. Voigt Lehrburch der Kristallphysik 1928 Teubner Leipzig
32. A. Reuss, and Z. Angew Math. Mech. 9 1929 49
33. R. Hill Proc. Phys. Soc. London 65 1952 349
34. A. Šimůnek Phys. Rev. B 75 2007 172108
35. H. Sachdev, R. Haubner, H. Nöth, and B. Lux Diamond Relat. Mater. 6 1997 286
36. Z.J. Wu, E.J. Zhao, H.P. Xiang, X.F. Hao, X.J. Liu, and J. Meng Phys. Rev. B 76 2007 054115
37. S.F. Pugh Philos. Mag. 45 1954 823
38. H.J. McSkimin J. Appl. Phys. 43 1972 2944
39. D. Connétable, and O. Thomas Phys. Rev. B 79 2009 094101
40. P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson J. Appl. Phys. 84 1998 4891
41. Y.J. Hao, X.R. Chen, H.L. Cui, and Y.L. Bai Physica B 382 2006 118
42. O.L. Anderson J. Phys. Chem. Solids 24 1963 909
43. K.B. Panda, and K.S. Ravi Comput. Mater. Sci. 35 2006 134
44. R. Ahmed, F.E. Aleem, S.J. Hashemifar, and H. Akbarzadeh Physica B 400 2007 297
45. K. Shimada, T. Sota, and K. Suzuki J Appl. Phys. 84 1998 4951