Atomistic modelling of BaTiO3 based on first-principles calculations

Journal of Physics Condensed Matter

Volumn 11, Issue 48, 1999, Pages 9679-9690

  Tinte, S ^a   Stachiotti, M G ^a   Sepliarsky, M ^a   Migoni, R L ^a   Rodriguez, C O ^b  

^a INSTITUTO DE FÍSICA ROSARIO   (Argentina)

^b Instituto de Fisica de Liquidos y Sistemas Biologicos   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000876081     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/11/48/325     Document Type: Article

References (36)

1. Cohen R and Krakauer H 1990 Phys. Rev. B 42 6416
2. Cohen R 1992 Nature 358 136
3. Resta R, Posternak M and Baldereschi A 1993 Phys. Rev. Lett. 70 1010
4. Ghosez P H, Gonze X and Michenaud J-P 1994 Ferroelectrics 153 91
5. Zhong W, King-Smith R D and Vanderbilt D 1994 Phys. Rev. Lett. 72 3618
6. Posternak M, Resta R and Baldereschi A 1994 Phys. Rev. B 50 8911
7. Singh D 1995 Ferroelectrics 164 143
8. Tinte S, Stachiotti M, Rodriguez C O, Novikov D L and Christensen N E 1998 Phys. Rev. B 58 11 959
9. Zhong W, Vanderbilt D and Rabe K 1994 Phys. Rev. Lett. 73 1861
10. Zhong W, Vanderbilt D and Rabe K 1995 Phys. Rev. B 52 6301
11. Lewis G V and Catlow C R A 1985 J. Phys. C: Solid State Phys. 18 1149
12. Lewis G V and Catlow C R A 1986 J. Phys. Chem. Solids 47 89
13. Donnerberg H and Bartram R 1996 J. Phys.: Condens. Matter 8 1687
14. Heifets E, Dorfman S, Fuks D and Kotomin E 1997 Thin Solid Films 269 76
15. Migoni R, Bilz H and Bäuerle D 1976 Phys. Rev. Lett. 37 1155
16. Perry C, Currat R, Buhay H, Migoni R, Stirling W and Axe J 1989 Phys. Rev. B 39 8666
17. Kugel G E, Fontana M D and Kress W 1987 Phys. Rev. B 35 813
18. Sepliarsky M, Stachiotti M and Migoni R 1995 Phys. Rev. B 52 4044
19. Sepliarsky M, Stachiotti M and Migoni R 1997 Phys. Rev. B 56 566
20. Stachiotti M G, Sepliarsky M, Migoni R L and Rodriguez C O 1998 First-Principles Calculations for Ferroelectrics (AIP Conf. Proc. No 436) ed R E Cohen (Woodbury, NY: AIP) p 274
21. Khatib D, Migoni R, Kugel G and Godefroy 1989 J. Phys.: Condens. Matter 1 9811
22. Blaha P, Schwarz K, Dufek P and Augustyn R 1997 WIEN97 Technical University of Vienna
23. This is an improved and updated Unix version of the original copyrighted WIEN code, which was published by Blaha P, Schwarz K, Sorantin P and Trickey S B 1990 Comput. Phys. Commun. 59 399
24. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
25. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
26. Kay H F and Vousden P 1949 Phil. Mag. 40 1019
27. Kwei G H, Lawson A C, Billinge S J L and Cheong S-W 1993 J. Phys. Chem. 97 2368
28. Ghosez P H, Gonze X and Michenaud J-P 1998 Ferroelectrics 206 205
29. Yu R and Krakauer H 1995 Phys. Rev. Lett. 74 4067
30. Nakamura T 1992 Ferroelectrics 137 65
31. Axe J D 1967 Phys. Rev. 157 429
32. Chen H and Callaway J 1992 Phys. Rev. B 45 2085
33. Lindam P J and Gillan M J 1993 J. Phys.: Condens. Matter 5 1019
34. Mitchell J P and Fincham D 1993 J. Phys.: Condens. Matter 5 1031
35. Mitsui T et al 1981 Landolt-Börnstein New Series Group III, vol 16 (Berlin: Springer)
36. Shirane G and Takeda A 1952 J. Phys. Soc. Japan 7 1