Structural dependence of electric field gradients in Pb (Zr1-x Tix) O3 from first principles

Physical Review B - Condensed Matter and Materials Physics

Volumn 76, Issue 1, 2007, Pages

  Mao, Dandan ^a   Walter, Eric J ^a   Krakauer, Henry ^a   Wu, Zhigang ^b  

^a The College of William and Mary   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34447515683     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.014105     Document Type: Article

References (50)

1. K. Uchino, Piezoelectric Actuators and Ultrasonic Motors (Kluwer Academic, Dordrecht, 1996).
2. L. E. Cross, Ferroelectrics FEROA8 0015-0193 151, 305 (1994).
3. R. E. Newnham, NIST Spec. Publ. NSPUE2 1048-776X 804, 39 (1996).
4. S.-E. Park and T. R. Shrout, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.365983 82, 1804 (1997).
5. G. A. Samara, Solid State Phys. SSPHAE 0081-1947 56, 239 (2001).
6. G. A. Samara, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/9/202 15, R367 (2003).
7. W. Dmowski, T. Egami, L. Farber, and P. K. Davies, in Fundamental Physics of Ferroelectrics, edited by, H. Krakauer,, AIP Conf. Proc. No. 582 (AIP, New York, 2001), p. 33. We are grateful to W. Dmowski for making available numerical data corresponding to Figs. 4 5 in this paper.
8. G. L. Hoatson, D. H. Zhou, F. Fayon, D. Massiot, and R. L. Vold, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.224103 66, 224103 (2002).
9. B. Zalar, V. V. Laguta, and R. Blinc, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.037601 90, 037601 (2003).
10. J. F. Baugher, P. C. Taylor, T. Oja, and P. J. Bray, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1670988 50, 4914 (1969).
11. P. Blaha, K. Schwarz, and P. Herzig, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.54.1192 54, 1192 (1985).
12. Y. P. Blaha, K. Schwarz, and P. H. Dederichs, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.2792 37, 2792 (1988).
13. P. Blaha, K. Schwarz, W. Faber, and J. Luitz, Hyperfine Interact. HYINDN 0304-3843 10.1023/A:1012614510955 126, 389 (2000).
14. P. Blaha, J. Phys.: Condens. Matter JCOMEL 0953-8984 3, 9381 (1991).
15. K. Schwarz, C. Ambrosch-Draxl, and P. Blaha, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.2051 42, 2051 (1990).
16. D. J. Singh, Ferroelectrics FEROA8 0015-0193 153, 183 (1994).
17. M. D. Johannes and D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.212101 71, 212101 (2005).
18. H. M. Petrilli, P. E. Blochl, P. Blaha, and K. Schwarz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.14690 57, 14690 (1998).
19. B. Noheda, D. E. Cox, G. Sharing, J. A. Gonzalo, L. E. Cross, and S.-E. Park, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.123756 74, 2059 (1999).
20. H. Fu and R. Cohen, Nature (London) NATUAS 0028-0836 10.1038/35002022 403, 281 (2000).
21. L. Bellaiche, A. Garcia, and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.5427 84, 5427 (2000).
22. Z. Wu and H. Krakauer, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68. 014112 68, 014112 (2003).
23. B. Noheda, D. E. Cox, G. Sharing, S.-E. Park, L. E. Cross, and Z. Zhong, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.3891 86, 3891 (2001).
24. D. Vanderbilt and M. H. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.094108 63, 094108 (2001).
25. A. Baldwin, P. A. Thomas, and R. Dupree, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/44/009 17, 7159 (2005).
26. D. Singh, Planewaves, Pseudopotentials and the LAPW Method (Kluwer Academic, Dordrecht, 1994).
27. L. Hedin and B. I. Lundqvist, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/4/14/022 4, 2064 (1971).
28. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
29. J. Ehmann and M. Fahnle, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.7478 55, 7478 (1997).
30. R. Sternheimer, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.84.244 84, 244 (1951).
31. M. H. Cohen and F. Reif, Solid State Phys. SSPHAE 0081-1947 5, 321 (1957).
32. B. Noheda, J. A. Gonzalo, L. E. Cross, R. Guo, S.-E. Park, D. E. Cox, and G. Sharing, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.8687 61, 8687 (2000).
33. T. Proffen and S. J. L. Billinge, J. Appl. Crystallogr. JACGAR 0021-8898 10.1107/S0021889899003532 32, 572 (1999).
34. R. K. Harris, E. D. Becker, S. D. Menezes, R. Goodfellow, and P. Granger, Pure Appl. Chem. PACHAS 0033-4545 73, 1795 (2001).
35. D. Padro, A. P. Howes, M. E. Smith, and R. Dupree, Solid State Nucl. Magn. Reson. SSNRE4 0926-2040 15, 231 (2000).
36. P. Herzog, B. Klemme, and G. Schaefer, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01668692 269, 265 (1974).
37. ISOLDE Collaboration, W. Troeger, Z. Naturforsch., A: Phys. Sci. ZNASEI 0932-0784 57a, 586 (2002).
38. S. Friedemann, F. Heinrich, H. Haas, and W. Troeger, Hyperfine Interact. HYINDN 0304-3843 10.1007/s10751-005-9121-4 159, 313 (2004).
39. R. B. Firestone, V. S. Shirley, S. Y. F. C. C. M. Baglin, and J. Zipkin, Table of Isotopes, 8th ed. (Wiley, New York, 1999).
40. M. Dietrich (private communication);
41. talk presented at the ISOLDE/CERN Physics Workshop, Geneva, Switzerland, 15-17 December 2003 (unpublished);
42. http://isolde.web.cern.ch/ISOLDE/Workshop2003/workshop2003.htm;
43. νQ in this reference is equal to CQ defined in Appendix A.
44. S. Wei and A. Zunger, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474544 107, 1931 (1997).
45. D. J. Payne, R. G. Egdell, A. Walsh, G. W. Watson, J. Guo, P. A. Glans, T. Learmonth, and K. E. Smith, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.157403 96, 157403 (2006).
46. D. Padro, V. Jennings, M. E. Smith, R. Hoppe, P. A. Thomas, and R. Dupree, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp021583x 106, 13176 (2002).
47. G. Sharing and R. Pepinsky, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.97.1179 97, 1179 (1955).
48. A. M. Glazer and S. A. Mabud, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 10.1107/S0567740878004938 34, 1065 (1978).
49. W. H. Baur, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 10.1107/S0567740874004560 30, 1195 (1974).
50. B. Zalar, A. Lebar, J. Seliger, R. Blinc, V. V. Laguta, and M. Itoh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.064107 71, 064107 (2005).