First-principles study on structures and energetics of intrinsic vacancies in SrTiO3

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 20, 2003, Pages

  Tanaka, Tomohito ^a   Matsunaga, Katsuyuki ^a   Ikuhara, Yuichi ^a   Yamamoto, Takahisa ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN DERIVATIVE; STRONTIUM; TITANIUM DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL ENVIRONMENT; CHEMICAL REACTION; CHEMICAL STRUCTURE; CONDUCTANCE; ELECTRIC POTENTIAL; ELECTRONICS; ENERGY TRANSFER; EVALUATION;

EID: 84867386746     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.205213     Document Type: Article

References (49)

1. M. Fujimoto and W. D. Kingery, J. Am. Ceram. Soc. 68, 169 (1985).
2. M. Fujimoto, Y.-M. Chiang, A. Roshko, and W. D. Kingery, J. Am. Ceram. Soc. 68, C300 (1985).
3. J. Gerblinger and H. Meixner, J. Appl. Phys. 67, 7453 (1990).
4. T. Bieger, J. Maier, and R. Waser, Solid State Ionics 53–56, 578 (1992).
5. T. Yamamoto, K. Hayashi, Y. Ikuhara, and T. Sakuma, J. Am. Ceram. Soc. 83, 1527 (2000).
6. U. Balachandran and N. G. Eror, J. Electrochem. Soc. 129, 1021 (1982).
7. N-H. Chan, R. K. Sharma, and D. M. Smyth, J. Electrochem. Soc. 128, 1762 (1981).
8. M. B. Park and N. H. Cho, Solid State Ionics 154–155, 175 (2002).
9. H. Yamada and G. R. Miller, J. Solid State Chem. 6, 169 (1973).
10. R. Moos and K. H. Härdtl, J. Am. Ceram. Soc. 80, 2549 (1997).
11. R. Waser, J. Am. Ceram. Soc. 74, 1934 (1991).
12. T. Baiatu, R. Waser, and K. H. Härdtl, J. Am. Ceram. Soc. 73, 1663 (1990).
13. T. Yamamoto and Y. Ikuhara, J. Electron Microsc. 50, 485 (2001).
14. M. J. Akhtar, Z. Akhtar, R. A. Jackson, and C. R. A. Catlow, J. Am. Ceram. Soc. 78, 421 (1995).
15. J. Crawford and P. Jacobs, J. Solid State Chem. 144, 423 (1999).
16. S. Kimura, J. Yamauchi, M. Tsukada, and S. Watanabe, Phys. Rev. B 51, 11 049 (1995).
17. S-D. Mo, W. Y. Ching, M. F. Chisholm, and G. Duscher, Phys. Rev. B 60, 2416 (1999).
18. K. van Benthem, C. Elsässer, and R. H. French, J. Appl. Phys. 90, 6156 (2001).
19. N. Shanthi and D. D. Sarma, Phys. Rev. B 57, 2153 (1998).
20. R. Astala and P. D. Bristowe, Modell. Simul. Mater. Sci. Eng. 9, 415 (2001).
21. G. Kresse, Ph.D. thesis, Technische Universität, Wien, 1993.
22. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
23. I. Štich, R. Car, M. Parrinello, and S. Baroni, Phys. Rev. B 39, 4997 (1989).
24. M. P. Teter, M. C. Payne, and D. C. Allan, Phys. Rev. B 40, 12 255 (1989).
25. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980).
26. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
27. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
28. G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).
29. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
30. F. D. Murnaghan, Proc. Natl. Acad. Sci. U.S.A. 30, 244 (1944).
31. Numerical Data and Functional Relations in Science and Technology—Crystal and Solid State Physics, edited by T. Mitsui and S. Nomura, Landolt-Börnstein, New Series, Group III, Vol. 16, Pt. a (Springer, Berlin, 1982).
32. E. Heifets, R. I. Eglitis, E. A. Kotomin, J. Maier, and G. Borstel, Phys. Rev. B 64, 235417 (2001).
33. S. B. Zhang, S. H. Wei, A. Zunger, and H. Katayama-Yoshida, Phys. Rev. B 57, 9642 (1998).
34. S. B. Zhang and J. E. Northrup, Phys. Rev. Lett. 67, 2339 (1991).
35. D. B. Laks, C. G. Van de Walle, G. F. Blöchl, and S. T. Pantelides, Phys. Rev. B 45, 10 965 (1992).
36. A. García and J. E. Northrup, Phys. Rev. Lett. 74, 1131 (1995).
37. S. Pöykkö, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 53, 3813 (1996).
38. T. Mattila and A. Zunger, Phys. Rev. B 58, 1367 (1998).
39. M. Leslie and M. J. Gillan, J. Phys. C 18, 973 (1985).
40. G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995).
41. F. N. Alidzhanov, A. V. Vakhobov, and T. D. Dushanbe, Russ. Metall. 2, 177 (1978).
42. NIST Chemistry WebBook, NIST Standard Reference Database No. 69, edited by W. G. Mallard and P. J. Linstrom (National Institute of Standards and Technology, Gaithersburg, MD, 2003).
43. T. Higuchi, T. Tsukamoto, K. Kobayashi, S. Yamaguchi, Y. Ishikawa, N. Sata, K. Hiramoto, M. Ishigame, and S. Shin, Phys. Rev. B 65, 033201 (2001).
44. S. Dai, H. Lu, F. Chen, Z. Chen, Z. Y. Ren, and D. H. Ng, Appl. Phys. Lett. 80, 3545 (2002).
45. K. Szot and W. Speier, Phys. Rev. B 60, 5909 (1999).
46. K. Szot, W. Speier, U. Breuer, R. Meyer, J. Szade, and R. Waser, Surf. Sci. 460, 112 (2000).
47. K. L. Kliewer and J. S. Koehler, Phys. Rev. 140, A1226 (1965).
48. J. R. Macdonald, D. R. Franceschetti, and A. P. Lehnen, J. Chem. Phys. 73, 5272 (1980).
49. J. A. S. Ikeda and Y.-M. Chiang, J. Am. Ceram. Soc. 76, 2437 (1993).