Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields

Physical Review B - Condensed Matter and Materials Physics

Volumn 63, Issue 20, 2001, Pages

  Meyer, B ^a   Vanderbilt, David ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BARIUM; LEAD; OXYGEN; TITANIUM;

ARTICLE; DIPOLE; ELECTRIC FIELD; MOLECULAR DYNAMICS; POLARIZATION; QUANTUM THEORY; VACUUM;

EID: 0034894812     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.63.205426     Document Type: Article

References (24)

1. T. Maruyama, M. Saitoh, I. Sakai, T. Hidaka, Y. Yano, and T. Noguchi, Appl. Phys. Lett. 73, 3524 (1998), and references therein.
2. T. Tybell, C. Ahn, and J.-M. Triscone, Appl. Phys. Lett. 75, 856 (1999).
3. J. Padilla and D. Vanderbilt, Phys. Rev. B 56, 1625 (1997).
4. B. Meyer, J. Padilla, and D. Vanderbilt, Faraday Discuss. 114, 395 (1999).
5. R. E. Cohen, J. Phys. Chem. Solids 57, 1393 (1996);
6. R. E. Cohen, Ferroelectrics 194, 323 (1997).
7. L. Fu, W. Yaschenko, L. Resca, and R. Resta, Phys. Rev. B 60, 2697 (1999).
8. Ph. Ghosez and K. M. Rabe, Appl. Phys. Lett. 76, 2767 (2000).
9. J. Padilla and D. Vanderbilt, Surf. Sci. 418, 64 (1998).
10. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964);
11. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
12. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
13. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 49, 5828 (1994).
14. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980);
15. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
16. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes (Cambridge University Press, New York, 1986).
17. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
18. M. E. Lines and A. M. Glass, Principles and Applications of Ferroelectrics and Related Materials (Clarendon Press, Oxford, 1977).
19. W. Zhong, R. D. King-Smith, and D. Vanderbilt, Phys. Rev. Lett. 72, 3618 (1994).
20. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
21. L. Bengtsson, Phys. Rev. B 59, 12 301 (1999).
22. J. Neugebauer and M. Scheffler, Surf. Sci. 287/288, 572 (1993).
23. U. V. Waghmare and K. M. Rabe, Phys. Rev. B 55, 6161 (1997);
24. Ph. Ghosez, E. Cockayne, U. V. Waghmare, and K. M. Rabe, 60, 836 (1999).