Ab initio study of Pb antisite defects in PbZrO3 and Pb(Zr,Ti)O3

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 17, 2008, Pages

  Kagimura, R ^a,b   Singh, D J ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 56349108688     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.174105     Document Type: Article

References (33)

1. B. Jaffe, W. R. Cook, and H. Jaffe, Piezoelectric Ceramics (Academic, New York, 1971).
2. K. Uchino, Piezoelectric Actuators and Ultrasonic Motors (Kluwer, Dordrecht, 1971).
3. E. Cross, Nature (London) 432, 24 (2004). 10.1038/nature03142
4. B. Noheda, Curr. Opin. Solid State Mater. Sci. 6, 27 (2002), and references therein. 10.1016/S1359-0286(02)00015-3
5. D. L. Corker, A. M. Glazer, R. W. Whatmore, A. Stallard, and F. Fauth, J. Phys.: Condens. Matter 10, 6251 (1998). 10.1088/0953-8984/10/28/007
6. E. Takayama-Muromachi and A. Navrotsky, J. Solid State Chem. 72, 244 (1988). 10.1016/0022-4596(88)90028-X
7. M. M. Lencka and R. E. Riman, Thermochim. Acta 256, 193 (1995). 10.1016/0040-6031(94)02189-U
8. W. Zhang, K. Sasaki, and T. Hata, Jpn. J. Appl. Phys., Part 1 35, 1868 (1996). 10.1143/JJAP.35.1868
9. R. W. Whatmore, Z. Huang, and M. Todd, J. Appl. Phys. 82, 5686 (1997). 10.1063/1.366432
10. P. Muralt, S. Hiboux, C. Mueller, T. Maeder, L. Sagalowicz, T. Egami, and N. Setter, Integr. Ferroelectr. 36, 53 (2001). 10.1080/10584580108015527
11. G. Suchaneck, A. Deyneka, L. Jastrabik, M. Savinov, and G. Gerlach, Ferroelectrics 318, 3 (2005). 10.1080/00150190590965901
12. By Zr and Ti sites in an alloy one means sites in Ti and Zr-rich local environments, respectively.
13. S. Hiboux, P. Muralt, and T. Maeder, J. Mater. Res. 14, 4307 (1999). 10.1557/JMR.1999.0584
14. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
15. L. Hedin and B. I. Lundqvist, J. Phys. C 4, 2064 (1971). 10.1088/0022-3719/4/14/022
16. D. J. Singh and L. Nordstrom, Planewaves, Pseudopotentials, and the LAPW Method, 2nd ed. (Springer, New York, 2006).
17. D. J. Singh, Phys. Rev. B 43, 6388 (1991). 10.1103/PhysRevB.43.6388
18. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
19. H. Fujishita, Y. Ishikawa, S. Tanaka, A. Ogawaguchi, and S. Katano, J. Phys. Soc. Jpn. 72, 1426 (2003). 10.1143/JPSJ.72.1426
20. B. Noheda, J. A. Gonzalo, L. E. Cross, R. Guo, S.-E. Park, D. E. Cox, and G. Shirane, Phys. Rev. B 61, 8687 (2000). 10.1103/PhysRevB.61.8687
21. J. Leciejewicz, Acta Crystallogr. 14, 1304 (1961). 10.1107/ S0365110X61003892
22. P. D'Antonio and A. Santoro, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 36, 2394 (1980). 10.1107/S0567740880008813
23. S. C. Abrahams and J. L. Bernstein, J. Chem. Phys. 55, 3206 (1971). 10.1063/1.1676569
24. C. J. Howard, R. J. Hill, and B. E. Reichert, Acta Crystallogr., Sect. B: Struct. Sci. 44, 116 (1988). 10.1107/S0108768187010279
25. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993). 10.1103/PhysRevB.47.1651
26. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
27. X. Gonze, Comput. Mater. Sci. 25, 478 (2002) 10.1016/S0927-0256(02)00325- 7
28. X. Gonze, Z. Kristallogr. 220, 558 (2005). 10.1524/zkri.220.5.558.65066
29. H. Fujishita and S. Katano, J. Phys. Soc. Jpn. 66, 3484 (1997), and references therein. 10.1143/JPSJ.66.3484
30. D. J. Singh, Phys. Rev. B 52, 12559 (1995). 10.1103/PhysRevB.52.12559
31. M. D. Johannes and D. J. Singh, Phys. Rev. B 71, 212101 (2005). 10.1103/PhysRevB.71.212101
32. R. Kagimura and D. J. Singh, Phys. Rev. B 77, 104113 (2008). 10.1103/PhysRevB.77.104113
33. R. D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 32, 751 (1976). 10.1107/S0567739476001551