Structural phase transition, electronic and elastic properties in TlX (X = N, P, As) compounds: Pressure-induced effects

Computational Materials Science

Volumn 50, Issue 1, 2010, Pages 203-210

  Shi, Liwei ^a   Duan, Yifeng ^a   Qin, Lixia ^a  

^a CHINA UNIVERSITY OF MINING AND TECHNOLOGY   (China)

Author keywords

Elastic property; Electronic property; High pressure effect; Structural phase transition

Indexed keywords

BULK MODULUS; CRYSTALLOGRAPHIC STRUCTURE; ELASTIC PROPERTIES; ELASTIC WAVE VELOCITY; ELECTRONIC BAND STRUCTURE; EXCHANGE-CORRELATION POTENTIAL; FIRST-PRINCIPLES; GENERALIZED GRADIENT APPROXIMATIONS; MELTING TEMPERATURES; PLANE WAVE; ROCKSALT STRUCTURE; STRUCTURAL PHASE TRANSITION; VOLUME COLLAPSE; ZINC-BLENDE;

DEBYE TEMPERATURE; ELASTICITY; ELECTRONIC PROPERTIES; HIGH PRESSURE EFFECTS; HYDRAULICS; HYDRODYNAMICS; HYDROSTATIC PRESSURE; PHASE TRANSITIONS; SINGLE CRYSTALS;

STRUCTURAL PROPERTIES;

EID: 77957932329     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.07.027     Document Type: Article

References (40)

1. R.K. Singh, and S. Singh Phys. Rev. B 39 1989 671
2. D.C. Gupta, and S. Kulshrestha Phase Transit. 82 2009 850
3. L.W. Shi, Y.F. Duan, and L.X. Qin Chin. Phys. Lett. 27 2010 080505
4. D. Varshney, G. Joshi, M. Varshney, and S. Shriya J. Alloy. Comp. 495 2010 23
5. A. Bouhemadou, R. Khenata, M. Kharoubi, T. Seddik, A.H. Reshak, and Y. Al-Douri Comput. Mater. Sci. 45 2009 474
6. N.S. Dantas, J.S. de Almeida, R. Ahuja, C. Persson, and A.F. da Silva Appl. Phys. Lett. 92 2008 121914
7. N.S. Houat, A. Zaoui, A. Belabbes, and M. Ferhat Mater. Sci. Eng. B 162 2009 26
8. S. Mankefors, and S.P. Svensson J. Phys.: Condens. Matter 12 2000 1223
9. Y. Kajikawa, H. Kubota, S. Asahina, and N. Kanayama J. Cryst. Growth 237-239 2002 1495
10. S.S. Chandvankar, T.K. Sharma, A.P. Shah, K.S. Chandrasekaran, B.M. Arora, A.K. Kapoor, D. Verma, and B.B. Sharma J. Cryst. Growth. 213 2000 250
11. M. van Schilfgaarde, An-Ban Chen, S. Krishnamurthy, and Arden Sher Appl. Phys. Lett. 65 1994 2714
12. S.Q. Wang, and H.Q. Ye Phys. Rev. B 66 2002 235111
13. A. Zaoui Mater. Sci. Eng. B. 103 2003 258
14. S.Q. Wang, and H.Q. Ye Phys. Stat. Sol. (b) 240 2003 45
15. A.F. da Silva, N.S. Dantas, J.S. de Almeida, R. Ahuja, and C. Persson J. Cryst. Growth 281 2005 151
16. M. Ferhat, and A. Zaoui Appl. Phys. Lett. 88 2006 161902
17. N.S. Houat, A. Zaoui, and M. Ferhat J. Phys.: Condens. Matter 19 2007 106221
18. Y.O. Ciftci, K. Colakoglu, and E. Deligoz Cent. Eur. J. Phys. 6 2008 802
19. A. Muñoz, and K. Kunc Phys. Rev. B 44 1991 10372
20. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045
21. D.R. Hamann Phys. Rev. Lett. 76 1996 660
22. A. Zupan, P. Blaha, K. Schwarz, and J.P. Perdew Phys. Rev. B 58 1998 11266
23. J.E. Jaffe, J.A. Snyder, Z. Lin, and A.C. Hess Phys. Rev. B 62 2000 1660
24. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
25. J.S. Lin, A. Qteish, M.C. Payne, and V. Heine Phys. Rev. B 47 1993 4174
26. M.H. Lee, PhD Thesis, Cambridge University, 1996.
27. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188
28. J. Wang, S. Yip, S.R. Phillpot, and D. Wolf Phys. Rev. B 52 1995 12627
29. D.C. Wallace Thermodynamics of Crystals 1972 Wiley NewYork
30. B.B. Karki, G.J. Ackland, and J. Crain J. Phys.: Condens. Matter 9 1997 8579
31. T.H.K. Barron, and M.L. Klein Proc. Phys. Soc. 85 1965 523
32. F.D. Murnaghan Proc. Natl. Acad. Sci. USA 30 1944 244
33. L. Louail, D. Maouche, and A. Hachemi Mater. Lett. 60 2006 3269
34. J.A. Van Vechten Phys. Rev. B 7 1973 1479
35. C. Persson, and A. Zunger Phys. Rev. B 68 2003 073205
36. Y. Duan, L. Qin, G. Tang, and L. Shi Eur. Phys. J. B 66 2008 201
37. G.V. Sin'ko, and N.A. Smirnov J. Phys.: Condens. Matter 14 2002 6989
38. P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johnnsson, J. Wills, and O. Eriksson J. Appl. Phys. 84 1998 4891
39. O.L. Anderson J. Phys. Chen. Solid. 24 1963 909
40. M.E. Fine, L.D. Brown, and H.L. Marcus Scripta Metall. 18 1984 951