First-principles study of structural, elastic, electronic, and thermal properties of SrTiO3 perovskite cubic

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 373, Issue 8-9, 2009, Pages 879-884

  Boudali, A ^a   Khodja, M Driss ^a   Amrani, B ^b   Bourbie, D ^c   Amara, K ^a   Abada, A ^a  

^a UNIVERSITY OF SAIDA   (Algeria)

^b UNIVERSITÉ DE MASCARA   (Algeria)

^c UNIVERSITY OF ORAN   (Algeria)

Author keywords

FP LAPW; Quasi harmonic Debye model; Thermodynamic properties

Indexed keywords

ELASTIC WAVES; ELECTRONIC PROPERTIES; GROUND STATE; LATTICE CONSTANTS; PEROVSKITE; STRONTIUM TITANATES; THERMAL EXPANSION; WAVE PROPAGATION;

ELASTIC AND ELECTRONIC PROPERTIES; FIRST-PRINCIPLES STUDY; FP-LAPW; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; FUNDAMENTAL CHARACTERISTICS; GENERALIZED GRADIENT APPROXIMATIONS; QUASI-HARMONIC DEBYE MODEL; THERMAL EXPANSION COEFFICIENTS;

THERMODYNAMIC PROPERTIES;

EID: 59349108836     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2008.12.017     Document Type: Article

References (42)

1. Jona F., and Shirane G. Ferroelectric Crystals (1993), Dover Publications, New York
2. Shirane G., and Yamada Y. Phys. Rev. 177 (1969) 858
3. Shapiro S.M., Axe J.D., and Shirane G. Phys. Rev. B 6 (1972) 4332
4. Müller K.A., and Berlinger W. Phys. Rev. Lett. 26 (1971) 13
5. Cowley R.A., Buyers W.J.L., and Dolling G. Solid State Commun. 7 (1969) 181
6. Sakudo T., and Unoki H. Phys. Rev. Lett. 26 (1971) 851
7. Stirling W.G. J. Phys. C: Solid State Phys. 5 (1972) 2711
8. Heifers E., Kotomin E., and Trepakov V.A. J. Phys.: Condens. Matter 18 (2006) 4845-4851
9. Lytle F.W. J. Appl. Phys. 35 (1964) 2212
10. Katsumata T., Inaguma Y., Itoh M., and Kawamura K. Solid State Ionics 108 (1998) 175
11. Wyckoff R.W.G. Crystal Structure, vol. 2. second ed. (1964), John Wiley and Sons, New York
12. Nomura M., Ichinose N., Yamaji K., Haneda H., and Tanaka J. J. Electroceram. 4 Suppl. 1 (1999) 91
13. Rijnders G., Curra's S., Huijben M., Blank D., and Rogalla H. Appl. Phys. Lett. 84 (2004) 1150
14. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Vienna, Austria, 2001
15. K. Schwarz, P. Blaha, in: Quantum Mechanical Computations at the Atomic Scale for Material Sciences, WCCM V, 7-12 July 2002, Vienna, Austria
16. Schwarz K., and Blaha P. Comput. Mat. Sci. 28 (2003) 259
17. http://www.wien2k.at
18. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys.: Condens. Matter 14 (2002) 2717
19. Perdew J.P., Burke S., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
20. Klienman L., and Bylander D.M. Phys. Rev. Lett. 48 (1982) 1425
21. Monkhorst H.J., and Park J.D. Phys. Rev. B 13 (1976) 5188
22. Blanco M.A., Francisco E., and Luaña V. Comput. Phys. Commun. 158 (2004) 57
23. Blanco M.A., Martín Pendás A., Francisco E., Recio J.M., and Franco R. J. Mol. Struct. (Theochem.) 368 (1996) 245
24. Flórez M., Recio J.M., Francisco E., Blanco M.A., and Martín Pendás A. Phys. Rev. B 66 (2002) 144112
25. Francisco E., Recio J.M., Blanco M.A., and Martín Pendás A. J. Phys. Chem. 102 (1998) 1595
26. Francisco E., Blanco M.A., and Sanjurjo G. Phys. Rev. B 63 (2001) 094107
27. Poirier J.P. Introduction to the Physics of the Earth's Interior (2000), Cambridge Univ. Press, Cambridge
28. Hill R. Proc. Phys. Soc. London A 65 (1952) 349
29. Iles N., Kellou A., Driss Khodja K., Amrani B., Lemoigno F., Bourbie D., and Aourag H. Comput. Mater. Sci. 39 (2007) 896
30. Murnaghan F.D. Proc. Natl. Acad. Sci. USA 30 (1944) 5390
31. Mete E., Shaltaf R., and Ellialti{dotless}oglu S. Phys. Rev. B 68 (2003) 035119
32. Robertson J., Xiong K., and Clark S.J. Thin Solid Films 496 (2006) 1
33. Mete E., Shaltaf R., and Ellialti{dotless}oglu S. Phys. Rev. B 68 (2003) 035119
34. Einstein A. Ann. Phys. 22 (1907) 180
35. Nernst W., Lindemann A.F., and Elektrochem Z. Angew. Phys. Chem. 17 (1977) 817
36. Debye P. Ann. Phys. 39 (1912) 789
37. Petit A.T., and Dulong P.L. Ann. Chim. Phys. 10 (1819) 395
38. Piskunov S., Heifets E., Eglitis R.I., and Borstel G. Comput. Mater. Sci. 29 (2004) 165
39. Bell R.O., and Rupprecht G. Phys. Rev. 129 (1963) 90
40. Piskunov S., Heifets E., Eglitis R.I., and Borstel G. Comput. Mater. Sci. 29 (2004) 165
41. Lytle F.W. J. Appl. Phys. 35 (1964) 2212
42. Heifets E., Kotomin E., and Trepakov V.A. J. Phys.: Condens. Matter 18 (2006) 4845