Ab initio calculations of BaTi O3 and PbTi O3 (001) and (011) surface structures

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 15, 2007, Pages

  Eglitis, R I ^a   Vanderbilt, David ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 35748964733     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.155439     Document Type: Article

References (40)

1. J. F. Scott, Ferroelectric Memories (Springer, Berlin, 2000).
2. M. E. Lines and A. M. Glass, Principles and Applications of Ferroelectrics and Related Materials (Clarendon, Oxford, 1977).
3. C. Noguera, Physics and Chemistry at Oxide Surfaces (Cambridge University Press, New York, 1996).
4. J. Padilla and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.1625 56, 1625 (1997).
5. B. Meyer, J. Padilla, and D. Vanderbilt, Faraday Discuss. FDISE6 0301-7249 10.1039/a903029h 114, 395 (1999).
6. F. Cora and C. R. A. Catlow, Faraday Discuss. FDISE6 0301-7249 10.1039/a904517a 114, 421 (1999).
7. L. Fu, E. Yaschenko, L. Resca, and R. Resta, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.2697 60, 2697 (1999).
8. C. Cheng, K. Kunc, and M. H. Lee, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.10409 62, 10409 (2000).
9. B. Meyer and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.205426 63, 205426 (2001).
10. C. Bungaro and K. M. Rabe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.035420 71, 035420 (2005).
11. M. Krcmar and C. L. Fu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.115404 68, 115404 (2003).
12. Y. Umeno, T. Shimada, T. Kitamura, and C. Elsasser, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.174111 74, 174111 (2006).
13. B. K. Lai, I. Ponomareva, I. A. Kornev, L. Bellaiche, and G. J. Salamo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.085412 75, 085412 (2007).
14. E. Heifets, S. Dorfman, D. Fuks, E. Kotomin, and A. Gordon, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/10/21/003 10, L347 (1998).
15. S. Tinte and M. G. Stachiotti, in Fundamental Physics of Ferroelectrics 2000, edited by, Ronald E. Cohen,, AIP Conf. Proc. No. 535 (AIP, Melville, NY, 2000), p. 273.
16. E. Heifets, E. Kotomin, and J. Maier, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(00)00603-8 462, 19 (2000).
17. E. Heifets, R. I. Eglitis, E. A. Kotomin, J. Maier, and G. Borstel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.235417 64, 235417 (2001).
18. E. Heifets, R. I. Eglitis, E. A. Kotomin, J. Maier, and G. Borstel, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(02)01730-2 513, 211 (2002).
19. N. Bickel, G. Schmidt, K. Heinz, and K. Muller, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.2009 62, 2009 (1989).
20. T. Hikita, T. Hanada, M. Kudo, and M. Kawai, Surf. Sci. SUSCAS 0039-6028 287-288, 377 (1993).
21. A. Ikeda, T. Nishimura, T. Morishita, and Y. Kido, Surf. Sci. SUSCAS 0039-6028 433-435, 520 (1999).
22. G. Charlton, S. Brennan, C. A. Muryn, R. McGrath, D. Norman, T. S. Turner, and G. Thorthon, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(00) 00403-9 457, L376 (2000).
23. P. A. W. van der Heide, Q. D. Jiang, Y. S. Kim, and J. W. Rabalais, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(00)00954-7 473, 59 (2001).
24. W. Maus-Friedrichs, M. Frerichs, A. Gunhold, S. Krischok, V. Kempter, and G. Bihlmayer, Surf. Sci. SUSCAS 0039-6028 515, 499 (2002).
25. K. Szot and W. Speier, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60. 5909 60, 5909 (1999).
26. J. Brunen and J. Zegenhagen, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(97)00450-0 389, 349 (1997).
27. F. Bottin, F. Finocchi, and C. Noguera, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.035418 68, 035418 (2003).
28. E. Heifets, W. A. Goddard III, E. A. Kotomin, R. I. Eglitis, and G. Borstel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.035408 69, 035408 (2004).
29. E. Heifets, J. Ho, and B. Merinov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.155431 75, 155431 (2007).
30. V. R. Saunders, R. Dovesi, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, and C. M. Zicovich-Wilson, CRYSTAL2003 Users Manual (University of Torino, Torino, 2003).
31. R. E. Cohen, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(96) 00003-0 57, 1393 (1996).
32. R. E. Cohen, Ferroelectrics FEROA8 0015-0193 194, 323 (1997).
33. S. Piskunov, E. Heifets, R. I. Eglitis, and G. Borstel, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2003.08.036 29, 165 (2004).
34. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
35. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.8800 33, 8800 (1986).
36. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.3399 40, 3399 (1989).
37. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
38. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
39. C. R. A. Catlow and A. M. Stoneham, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/16/22/010 16, 4321 (1983).
40. R. C. Bochiccio and H. F. Reale, J. Phys. B JPAPEH 0953-4075 10.1088/0953-4075/26/24/018 26, 4871 (1993).