First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3

Acta Materialia

Volumn 55, Issue 19, 2007, Pages 6535-6540

  Lee, Hak Sung ^a,b   Mizoguchi, Teruyasu ^a   Yamamoto, Takahisa ^a   Kang, Suk Joong L ^b   Ikuhara, Yuichi ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b Korea Advanced Institute of Science and Technology (KAIST)   (South Korea)

Author keywords

BaTiO3; Defect; First principles calculation; Grain growth; SrTiO3

Indexed keywords

CHEMICAL POTENTIAL; GRAIN GROWTH; OXYGEN; STRONTIUM COMPOUNDS; STRUCTURAL RELAXATION;

ATOMIC RELAXATIONS; FIRST-PRINCIPLES CALCULATION; FORMATION ENERGIES; PSEUDOPOTENTIAL CALCULATION;

BARIUM COMPOUNDS;

EID: 35348902134     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2007.07.054     Document Type: Article

References (31)

1. Hennings D. Sci Ceram 12 (1984) 405
2. Yamamoto T., and Sakuma T. J Am Ceram Soc 77 (1994) 1107
3. Yamamoto T., and Sakuma T. Eur J Solid State Inorg Chem 32 (1995) 731
4. Yamamoto T., and Sakuma T. Mater Sci Forum 204 (1996) 491
5. Rios P.R., Yamamoto T., Kondo T., and Sakuma T. Acta Metall Mater 46 (1998) 1617
6. Matsuo Y., and Sasaki H. J Am Ceram Soc 54 (1971) 471
7. Lee B.K., Chung S.Y., and Kang S.J.L. Acta Mater 48 (2000) 1575
8. Chung S.Y., Yoon D.Y., and Kang S.J.L. Acta Mater 50 (2002) 3361
9. Chung S.Y., and Kang S.J.L. Acta Mater 51 (2003) 2345
10. Choi S.Y., and Kang S.J.L. Acta Mater 52 (2004) 2937
11. Jung Y.I., Choi S.Y., and Kang S.J.L. Acta Mater 54 (2006) 2849
12. Tanaka T., Matsunaga K., Ikuhara Y., and Yamamoto T. Phys Rev B 68 (2003) 205213
13. Lewis G.V., and Catlow C.R.A. J Phys Chem Solids 47 (1986) 89
14. Moriwake H. Int J Quantum Chem 99 (2004) 824
15. Kresse G. Ph.D. thesis. Technische Universitat, Wien; 1993.
16. Kresse G., and Furthmüller J. Comput Mater Sci 6 (1996) 15
17. Mitsui T, et al. Landolt-Bornstein numerical data and functional relationships in science and technology. NS, III/16.
18. Monkhorst H.J., and Pack J.D. Phys Rev B 13 (1976) 5188
19. Hellwege KH, et al. Ferroelectrics and related substances. New series, vol. 3.
20. Khenata R., Sahnoun M., Baltache H., Rérat M., Rashek A.H., Illes H., et al. Solid State Commun 136 (2005) 120
21. Piskunov S., Heifets E., Eglitis R.I., and Borstel G. Comput Mater Sci 29 (2004) 165
22. Tinte S., and Stachiotti M.G. Phys Rev B 58 (1998) 11959
23. Padilla J., and Vanderbilt D. Phys Rev B 56 (1997) 1625
24. Xue X.Y., Wang C.L., and Zhong W.L. Surf Sci 550 (2004) 73
25. Khenata R., Sahnoun M., Baltache H., Rérat M., Rashek A.H., Illes N., et al. Solid State Commun 136 (2005) 120
26. Zhang S.B., Wei S.H., Zunger A., and Katayama-Yoshida H. Phys Rev B 57 (1998) 9642
27. Laks D.B., Van de Walle C.G., Blöchl G.F., and Pantelides S.T. Phys Rev B 45 (1992) 10965
28. Garcia A., and Northrup J.E. Phys Rev Lett 74 (1995) 1131
29. Pöykkö S., Puska M.J., and Nieminen R.M. Phys Rev B 53 (1996) 3813
30. Mattila T., and Zunger A. Phys Rev B 58 (1998) 1367
31. Mallard WG, Linstrom PJ, editors. NIST chemistry webbook. NIST standard reference database no. 69. Gaithersburg (MD): National Institute of Standards and Technology; 2003.