First-principles calculations of MnB2, TcB2, and ReB2 within the ReB2 -type structure

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 13, 2009, Pages

  Aydin, Sezgin ^a   Simsek, Mehmet ^a  

^a GAZI UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70749114025     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.134107     Document Type: Article

References (65)

1. S.-H. Jhi, J. Ihm, S. G. Louie, and M. L. Cohen, Nature (London) 399, 132 (1999). 10.1038/20148
2. J. Haines, J. M. Leger, and G. Bocquillon, Annu. Rev. Mater. Res. 31, 1 (2001). 10.1146/annurev.matsci.31.1.1
3. E. Gregoryanz, C. Sanoup, M. Somayazulu, J. Badro, G. Fiquet, H.-K. Mao, and R. J. Hemley, Nature Mater. 3, 294 (2004). 10.1038/nmat1115
4. R. B. Kaner, J. J. Gilman, and S. H. Tolbert, Science 308, 1268 (2005). 10.1126/science.1109830
5. J. J. Gilman, R. W. Cumberland, and R. B. Kaner, Int. J. Refract. Met. Hard Mater. 24, 1 (2006). 10.1016/j.ijrmhm.2005.05.015
6. R. W. Cumberland, J. Am. Chem. Soc. 127, 7264 (2005). 10.1021/ja043806y
7. H. Y. Gou, L. Hou, J. W. Zhang, H. Li, G. F. Sun, and F. M. Gao, Appl. Phys. Lett. 88, 221904 (2006). 10.1063/1.2208367
8. Z. Y. Chen, H. J. Xiang, J. Yang, J. G. Hou, and Q. S. Zhu, Phys. Rev. B 74, 012102 (2006). 10.1103/PhysRevB.74.012102
9. S. Chiodo, H. J. Gotsis, N. Russo, and E. Sicilia, Chem. Phys. Lett. 425, 311 (2006). 10.1016/j.cplett.2006.05.055
10. U. Lundin, L. Fast, L. Nordstrom, B. Johansson, J. M. Wills, and O. Eriksson, Phys. Rev. B 57, 4979 (1998). 10.1103/PhysRevB.57.4979
11. Z. Wu, X.-J. Chen, V. V. Struzhkin, and R. E. Cohen, Phys. Rev. B 71, 214103 (2005). 10.1103/PhysRevB.71.214103
12. J. S. Tse, D. D. Klug, K. Uehara, Z. Q. Li, J. Haines, and J. M. Leger, Phys. Rev. B 61, 10029 (2000). 10.1103/PhysRevB.61.10029
13. C. Z. Fan, Phys. Rev. B 74, 125118 (2006). 10.1103/PhysRevB.74.125118
14. H. Cynn, J. E. Klepeis, C. S. Yoo, and D. A. Young, Phys. Rev. Lett. 88, 135701 (2002). 10.1103/PhysRevLett.88.135701
15. J. C. Crowhurst, A. F. Goncharov, B. Sadigh, C. L. Evans, P. G. Morrall, J. L. Ferreira, and A. J. Nelson, Science 311, 1275 (2006). 10.1126/science. 1121813
16. A. F. Young, C. Sanloup, E. Gregoryanz, S. Scandolo, R. J. Hemley, and H.-K. Mao, Phys. Rev. Lett. 96, 155501 (2006). 10.1103/PhysRevLett.96.155501
17. H. Y. Chung, M. B. Weinberger, J. B. Levine, A. Kavner, J. M. Yang, S. H. Tolbert, and R. B. Kaner, Science 316, 436 (2007). 10.1126/science.1139322
18. M. Zhang, M. Wang, T. Cui, Y. Ma, Y. Niu, and G. Zou, J. Phys. Chem. Solids 69, 20096 (2008).
19. J. C. Zheng, Phys. Rev. B 72, 052105 (2005). 10.1103/PhysRevB.72.052105
20. Z. W. Chen, Phys. Rev. B 75, 054103 (2007). 10.1103/PhysRevB.75.054103
21. X. Hao, Y. Xu, Z. Wu, D. Zhou, X. Liu, and J. Meng, J. Alloys Compd. 453, 413 (2008). 10.1016/j.jallcom.2006.11.153
22. A. Simunek and J. Vackar, Phys. Rev. Lett. 96, 085501 (2006). 10.1103/PhysRevLett.96.085501
23. N. Dubrovinskaia, L. Dubrovinsky, and V. L. Solozhenko, Science 318, 1550c (2007). 10.1126/science.1147650
24. H. Y. Chung, M. B. Weinberger, J. B. Levine, R. W. Cumberland, A. Kavner, J. M. Yang, S. H. Tolbert, and R. B. Kaner, Science 318, 1550d (2007). 10.1126/science.1147704
25. A. M. Locci, R. Licheri, R. Orru, and G. Cao, Ceram. Int. 35, 397 (2009). 10.1016/j.ceramint.2007.11.012
26. S. Otani, M. M. Korsukova, and T. Aizawa, J. Alloys Compd. 477, L28 (2009). 10.1016/j.jallcom.2008.10.094
27. X.-Q. Chen, C. L. Fu, M. Krcmar, and G. S. Painter, Phys. Rev. Lett. 100, 196403 (2008). 10.1103/PhysRevLett.100.196403
28. Y. X. Wang, Appl. Phys. Lett. 91, 101904 (2007). 10.1063/1.2780077
29. Y. Liang and B. Zhang, Phys. Rev. B 76, 132101 (2007). 10.1103/PhysRevB.76.132101
30. W. Zhou, H. Wu, and T. Yildirim, Phys. Rev. B 76, 184113 (2007). 10.1103/PhysRevB.76.184113
31. X. Hao, Y. Xu, Z. Wu, D. Zhou, X. Liu, X. Cao, and J. Meng, Phys. Rev. B 74, 224112 (2006). 10.1103/PhysRevB.74.224112
32. X. Zhu, D. Li, and X. Cheng, Solid State Commun. 147, 301 (2008). 10.1016/j.ssc.2008.05.038
33. M. Wang, Y. Li, T. Cui, Y. Ma, and G. Zou, Appl. Phys. Lett. 93, 101905 (2008). 10.1063/1.2977760
34. R. Kiessling, Acta Chem. Scand. 4, 146 (1950). 10.3891/acta.chem.scand. 04-0146
35. I. Binder, Acta Crystallogr. 13, 356 (1960). 10.1107/S0365110X60000820
36. L. Andersson, B. Dellby, and H. P. Myers, Solid State Commun. 4, 77 (1966). 10.1016/0038-1098(66)90275-4
37. E. Legrand and S. Neov, Solid State Commun. 10, 883 (1972). 10.1016/0038-1098(72)90213-X
38. A. Cely, L.-E. Tergenius, and T. Lundstrom, J. Less-Common Met. 61, 193 (1978). 10.1016/0022-5088(78)90214-X
39. D. R. Armstrong, Theor. Chim. Acta 64, 137 (1983). 10.1007/BF00550328
40. P. Vajeeston, P. Ravindran, C. Ravi, and R. Asokamani, Phys. Rev. B 63, 045115 (2001). 10.1103/PhysRevB.63.045115
41. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matt. 14, 2717 (2002). 10.1088/0953-8984/14/11/301
42. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
43. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
44. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
45. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). 10.1103/PhysRevLett.45.566
46. S. J. La Placa and B. Post, Acta Crystallogr. 15, 97 (1962). 10.1107/S0365110X62000298
47. S. Khmelevskyi and P. Mohn, Solid State Commun. 113, 509 (2000). 10.1016/S0038-1098(99)00521-9
48. S. Q. Wu, Z. F. Hou, and Z. Z. Zhu, Solid State Commun. 143, 425 (2007). 10.1016/j.ssc.2007.06.007
49. R. Hill, Proc. Phys. Soc. 65, 349 (1952). 10.1088/0370-1298/65/5/307
50. S. G. Roberts, P. D. Warren, and P. B. Hirsch, in Science of Hard Materials-3, Proceedings of the Third International Conference on the Science of Hard Materials, edited by, V. K. Sarin, (Elsevier, London, 1987), p. 19.
51. A. Simunek, Phys. Rev. B 75, 172108 (2007). 10.1103/PhysRevB.75.172108
52. F. Gao, J. He, E. Wu, S. Liu, D. Yu, D. Li, S. Zhang, and Y. Tian, Phys. Rev. Lett. 91, 015502 (2003). 10.1103/PhysRevLett.91.015502
53. F. M. Gao, R. Xu, and K. Liu, Phys. Rev. B 71, 052103 (2005). 10.1103/PhysRevB.71.052103
54. W. B. Pearson, The Crystal Chemistry and Physics of Metals and Alloys (Wiley, NewYork, 1972), p. 151, Table 4.4.
55. P. Ravindran, L. Fast, P. A. Korzhavyi, B. Johnnsson, J. Wills, and O. Eriksson, J. Appl. Phys. 84, 4891 (1998). 10.1063/1.368733
56. D. B. Sirdeshmukh, L. Sirdeshmukh, and K. G. Subhadra, Micro- and Macro-Properties of Solides: Thermal, Mechanical and Dielectric Properties, Springer Series in Material Science (Springer, New York, 2006), Vol. 80, p. 315.
57. S. C. Abrahams and F. S. L. Hsu, J. Chem. Phys. 63, 1162 (1975). 10.1063/1.431443
58. M. D. Segall, R. Shah, C. J. Pickard, and M. C. Payne, Phys. Rev. B 54, 16317 (1996). 10.1103/PhysRevB.54.16317
59. M. C. Cadeville, J. Chem. Solids 27, 667 (1966). 10.1016/0022-3697(66) 90217-4
60. M. Kasaya and T. Hihara, J. Phys. Soc. Jpn. 29, 336 (1970). 10.1143/JPSJ.29.336
61. J.-H. Xu, T. Oguchi, and A. J. Freeman, Phys. Rev. B 35, 6940 (1987). 10.1103/PhysRevB.35.6940
62. J.-H. Xu and A. J. Freeman, Phys. Rev. B 40, 11927 (1989). 10.1103/PhysRevB.40.11927
63. C. A. Brookes and E. J. Brookes, Diamond Relat. Mater. 1, 13 (1991). 10.1016/0925-9635(91)90006-V
64. M. Born, Proc. Cambridge Philos. Soc. 36, 160 (1940). 10.1017/S0305004100017138
65. J.-Y. Wang and Y.-C. Zhou, Phys. Rev. B 69, 144108 (2004). 10.1103/PhysRevB.69.144108