Charged vacancies in ferroelectric PbTiO3: Formation energies, optimal Fermi region, and influence on local polarization

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 6, 2011, Pages

  Yao, Yanpeng ^a,b   Fu, Huaxiang ^a  

^a UNIVERSITY OF ARKANSAS   (United States)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80052373327     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.064112     Document Type: Article

References (38)

1. M. E. Lines and A. M. Glass, Principles and Applications of Ferroelectrics and Related Materials (Clarendon, Oxford, 1979).
2. O. Auciello, J. F. Scott, and R. Ramesh, Phys. Today PHTOAD 0031-9228 10.1063/1.882324 51 (7), 22 (1998).
3. J. F. Scott, Ferroelectric Memories (Springer, Berlin, 2000).
4. R. E. Cohen, Nature (London) NATUAS 0028-0836 10.1038/358136a0 358, 136 (1992); (Pubitemid 23571205)
5. R. E. Cohen and H. Krakauer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.42.6416 42, 6416 (1990).
6. H. Chen, M. Liu, C. Jia, and Z. Wang, IEEE Trans. Ultrason. Ferroelectr. Freq. Control ITUCER 0885-3010 10.1109/TUFFC.2009.1277 56, 2010 (2009).
7. F. M. Dauchy and R. A. Dorey, Integr. Ferroelectr. IFEREU 1058-4587 10.1080/10584580601099108 90, 42 (2007).
8. V. Lo, W. W. Chung, H. Cao, and X. Dai, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2978376 104, 064105 (2008).
9. W. L. Warren, D. Dimos, and R. M. Waser, MRS Bull. 21 (7), 40 (1996).
10. J. F. Scott and M. Dawber, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.126786 76, 3801 (2000).
11. W. L. Warren, H. N. Al Shareef, D. Dimos, B. A. Tuttle, and G. E. Pike, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.115904 68, 1681 (1996). (Pubitemid 126688353)
12. S. Poykko and D. J. Chadi, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.83.1231 83, 1231 (1999).
13. D. J. Keeble, S. Singh, R. A. Mackie, M. Morozov, S. McGuire, and D. Damjanovic, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.144109 76, 144109 (2007).
14. E. Cockayne and B. P. Burton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.144116 69, 144116 (2004).
15. C. H. Park and D. J. Chadi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.57.R13961 57, 13961 (1998).
16. S. Poykko and D. J. Chadi, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.125800 76, 499 (2000).
17. L. He and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.134103 68, 134103 (2003).
18. Z. Zhang, P. Wu, L. Lu, and C. Shu, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2192623 88, 142902 (2006). (Pubitemid 43731504)
19. T. Tanaka, K. Matsunaga, Y. Ikuhara, and T. Yamamoto, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.205213 68, 205213 (2003).
20. Z. Alahmed and H. Fu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76. 224101 76, 224101 (2007).
21. X. Du and I. W. Chen, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.367953 83, 7789 (1998).
22. G.-X. Qian, R. M. Martin, and D. J. Chadi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.38.7649 38, 7649 (1988).
23. A. Garcia and J. E. Northrup, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.1131 74, 1131 (1995).
24. S.-H. Wei and S. B. Zhang, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.155211 66, 155211 (2002).
25. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964);
26. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
27. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991).
28. H. Fu and O. Gulseren, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66. 214114 66, 214114 (2002);
29. H. Fu, in Fundamental Physics of Ferroelectrics, edited by, R. E. Cohen, (AIP, Melville, NY, 2002), p. 17.
30. Details of pseudopotentials were given in Refs.26 and. A similar method was used to study the polarization structure:
31. Y. Yao and H. Fu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79. 014103 79, 014103 (2009);
32. Y. Yao and H. Fu, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82. 174119 82, 174119 (2010).
33. G. Suchaneck, A. Deyneka, L. Jastrabik, M. Savinov, and G. Gerlach, Ferroelectrics FEROA8 0015-0193 10.1080/00150190590965901 318, 3 (2005). (Pubitemid 44797820)
34. R. Kagimura and D. J. Singh, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.174105 78, 174105 (2008).
35. K. H. Hardtl and D. Henning, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916.1972.tb11267.x 55, 230 (1972).
36. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.1651 47, 1651 (1993).
37. R. Resta, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.66.899 66, 889 (1994). (Pubitemid 24821630)
38. X. Wu, O. Dieguez, K. M. Rabe, and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.107602 97, 107602 (2006). (Pubitemid 44373670)