Study of B1 (NaCl-type) to B2 (CsCl-type) pressure-induced structural phase transition in BaS, BaSe and BaTe using ab initio computations

Journal of Physics Condensed Matter

Volumn 25, Issue 7, 2013, Pages

  Zhou, X ^a   Roehl, J L ^a   Lind, C ^a   Khare, S V ^a  

^a UNIVERSITY OF TOLEDO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO COMPUTATIONS; AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); CONFIGURATION SPACE; PRESSURE-INDUCED PHASE TRANSITION; STRUCTURAL PHASE TRANSITION; TRANSITION PRESSURE;

CESIUM ALLOYS; ENTHALPY; LOCAL DENSITY APPROXIMATION; WAVE FUNCTIONS;

SODIUM CHLORIDE;

BARIUM DERIVATIVE; CESIUM; CESIUM CHLORIDE; CHLORIDE; SODIUM CHLORIDE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; PHASE TRANSITION; PRESSURE;

BARIUM COMPOUNDS; CESIUM; CHLORIDES; COMPUTER SIMULATION; MODELS, CHEMICAL; MODELS, MOLECULAR; PHASE TRANSITION; PRESSURE; SODIUM CHLORIDE;

MLCS; MLOWN;

EID: 84873285604     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/25/7/075401     Document Type: Article

References (34)

1. Buerger M 1948 Phase Transformations in Solids ed R Smoluchowski, J E Mayers and W A Weyl (New York: Wiley) p 183
2. Watanabe M, Tokonami M and Morimoto N 1977 Acta Crystallogr. A 33 294
3. Stokes H T and Hatch D M 2002 Phys. Rev. B 65 144114
4. Onodera A, Kawano S, Nakai Y and Achiwa N 1992 Physica B 180 279
5. Pendas A M, Luana V, Recio J M, Florez M, Francisco E, Blanco M A and Kantorovich L N 1994 Phys. Rev. B 49 3066
6. Sims C E, Barrera G D, Allan N L and Mackrodt W C 1998 Phys. Rev. B 57 11164
7. Catti M 2004 J. Phys.: Condens. Matter 16 3909
8. Mota R C, Branicio P S and Rino J P 2006 Europhys. Lett. 76 836 (Pubitemid 44877365)
9. Toledano P, Knorr K, Ehm L and Depmeier W 2003 Phys. Rev. B 67 144106
10. Stokes H T, Hatch D M, Dong J and Lewis J P 2004 Phys. Rev. B 69 174111
11. Bouhemadou A, Khenata R, Zegrar F, Sahnoun M, Baltache H and Reshak A H 2006 Comput. Mater. Sci. 38 263 (Pubitemid 44754812)
12. Yamaoka S, Shimomura O, Nakazawa H and Fukunaga O 1980 Solid State Commun. 33 87 (Pubitemid 10468242)
13. Grzybowski T A and Ruoff A L 1983 Phys. Rev. B 27 6502
14. Grzybowski T A and Ruoff A L 1984 Phys. Rev. Lett. 53 489
15. Ruoff A L and Grzybowski T A 1985 Solid State Physics Under Pressure ed S Minomura (Tokyo: Terra Scientific)
16. Weir S T, Vohra Y K and Ruoff A L 1987 Phys. Rev. B 35 874
17. Jha P K, Sakalle U K and Sanyal S P 1998 J. Phys. Chem. Solids 59 1633
18. Durandurdu M 2010 Chem. Phys. 367 80
19. Potzel O and Taubmann G 2011 J. Solid State Chem. 184 1079
20. Kalpana G, Palanivel B and Rajagopalan M 1994 Phys. Rev. B 50 12318
21. Lin G Q, Gong H and Wu P 2005 Phys. Rev. B 71 085203 (Pubitemid 40470940)
22. Zahn D and Leoni S 2004 Phys. Rev. Lett. 92 250201
23. Zahn D, Hochrein O and Leoni S 2005 Phys. Rev. B 72 094106 (Pubitemid 43022471)
24. Kresse G 1993 Ab initio molekular dynamik für füssige metalle PhD Dissertation Technische Universiät Wien
25. Kresse G and Hafner J 1993 Phys. Rev. B 47 558
26. Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15 (Pubitemid 126412269)
27. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
28. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
29. Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
30. Vanderbilt D 1990 Phys. Rev. B 41 7892
31. Kresse G and Hafner J 1994 J. Phys.: Condens. Matter 6 8245
32. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
33. Cai J and Chen N X 2007 J. Phys.: Condens. Matter 19 266207 (Pubitemid 46961321)
34. Weir S T, Vohra Y K and Ruoff A L 1986 Phys. Rev. B 33 4221