Ab initio study of the structural, electronic and elastic properties of anti-fluorite Li2X (X = S and Te) compounds under pressure effect

Computational Materials Science

Volumn 86, Issue , 2014, Pages 49-56

  Bahloul, B ^a   Amirouche, L ^a   Dekhira, A ^a   Bentabet, A ^b  

^a UNIVERSITY OF SCIENCES AND TECHNOLOGY HOUARI BOUMEDIENE   (Algeria)

^b UNIVERSITY OF BORDJ BOU ARRERIDJ   (Algeria)

Author keywords

Ab initio calculations; Anti fluorite; Elastic properties; Electronic properties; Structural properties

Indexed keywords

AB INITIO CALCULATIONS; ANTI-FLUORITE; ELASTIC PROPERTIES; ELECTRONIC BAND STRUCTURE CALCULATION; ELECTRONIC CONTRIBUTIONS; GENERALIZED GRADIENT APPROXIMATIONS; PARTIAL DENSITY OF STATE; THEORETICAL CALCULATIONS;

ELASTIC MODULI; ELECTRONIC PROPERTIES; FLUORSPAR; LITHIUM; STRUCTURAL PROPERTIES;

ELASTICITY;

EID: 84893859098     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2014.01.033     Document Type: Article

References (35)

1. D. Bisero, A. di Bona, P. Paradisi, and S. Valeri J. Appl. Phys. 87 2000 543
2. A. Piccioli, R. Pegna, I. Fedorko, M. Giunta, N. Malakhov, A. Menzione, F. Raffaelli, A. Braem, E. Chesi, C. Joram, J. Seguinol, G. artorl, and P. Weilhammer Nucl. Instrum. Meth. Phys. Res. Sect. A 518 2004 602
3. C. Joram Nucl. Phys. B 78 1999 407
4. W. Bührer, and H. Bill Helv. Phys. Acta 50 1977 431
5. W. Bührer, F. Altorfer, J. Mesot, H. Bill, P. Carron, and H.J. Smith J. Phys. Condens. Matter. 3 1991 1055
6. H. Khachai, R. Khenata, A. Bouhemadou, Ali H. Reshak, A. Haddou, M. Rabah, and B. Soudini Solid State Commun. 147 2008 178 182
7. K. Seifert-Lorenz, and J. Hafner Phys. Rev. B 66 2002 094105
8. S.M. Alay-e-Abbas, and A. Shaukat J. Mater. Sci. 46 2011 1027 1037
9. R.D. Eithiraj, G. Jaiganesh, and G. Kalpana Int. J. Mod. Phys. B 23 2009 5027
10. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
11. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, and D.C. Allan Comput. Mater. Sci. 25 2002 478
12. S. Goedecker Siam. J. Sci. Stat. Comput. 18 1997 1605
13. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos Rev. Mod. Phys. 64 1992 1045
14. X. Gonze Phys. Rev. B 54 1996 4383
15. S. Goedecker, M. Teter, and J. Hutter Phys. Rev. B 54 1996 1703
16. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
17. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5189
18. C.G. Broyden J. Inst. Math. Appl. 6 1970 222
19. R. Fletcher Comput. J. 13 1970 317
20. D. Goldfarb Math. Comput. 24 1970 23
21. D.F. Shanno Math. Comput. 24 1970 647
22. S. Kumar Ravhi, Rekhi Sandeep, A.L. Cornelius, and M.W. Barsoum Appl. Phys. Lett. 86 2005 111904
23. F. Birch, and J. Geo Phys. Res. 83 1978 1257
24. J. Wang, and S. Yip Phys. Rev. Lett. 71 1993 4182
25. A. Bouhemadou Model. Simul. Mater. Sci. Eng. 16 2008 055007
26. M.W. Barsoum, T. El-Raghi, W.D. Porter, H. Wang, and S. Chakraborty J. Appl. Phys. 88 2000 6313
27. S.F. Pugh Philos. Mag. 45 1954 823
28. Z. Sun, D. Music, R. Li, S. Ahuja, and J.M. Schneider Phys. Rev. B 71 2005 193402
29. K. Kim, W.R.L. Lambrecht, and B. Segal Phys. Rev. B 50 1994 1502
30. L. Kleinman Phys. Rev. B 12 1962 2614
31. W.A. Harrison Electronic Structure and Properties of Solids 1989 Dover New York
32. J.R. Christman Fundamentals of Solid State Physics 1988 Wiley New York
33. O.L. Anderson J. Phys. Chem. Solids 24 1963 909
34. E. Screiber, O.L. Anderson, and N. Soga Elastic Constants and their Measurements 1973 McGraw-Hill) New York
35. E. Zintl, A. Harder, and B. Dauth Z. Elektrochem. 40 1934 588