Electronic structure and lattice distortions in PbMg1 3 Nb2 3 O3 studied with density functional theory using the linearized augmented plane-wave method

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 22, 2006, Pages

  Suewattana, Malliga ^a,b   Singh, David J ^a  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF TENNESSEE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33744947293     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.224105     Document Type: Article

References (35)

1. G. Burns and F. H. Dacol, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(83)90132-1 48, 853 (1983).
2. J. Kuwata, K. Uchino, and S. Nomura, Jpn. J. Appl. Phys., Part 1 JAPNDE 0021-4922 10.1143/JJAP.21.1298 21, 1298 (1982).
3. S. E. Park and T. R. Shrout, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.365983 82, 1804 (1997).
4. H. Fu and R. E. Cohen, Nature (London) NATUAS 0028-0836 10.1038/35002022 403, 281 (2000).
5. H. B. Krause, J. M. Cowley, and J. Wheatley, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739479002230 35, 1015 (1979).
6. N. Setter and L. E. Cross, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.328296 51, 4356 (1980).
7. V. Westphal, W. Kleemann, and M. D. Glinchuk, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68.847 68, 847 (1992).
8. H. You and Q. M. Zhang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.3950 79, 3950 (1997).
9. R. Blinc, V. Laguta, and B. Zalar, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.247601 91, 247601 (2003).
10. B. P. Burton, E. Cockayne, and U. V. Waghmare, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.064113 72, 064113 (2005).
11. I. Grinberg and A. M. Rappe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.220101 70, 220101 (R) (2004).
12. S. A. Prosandeev, E. Cockayne, B. P. Burton, S. Kamba, J. Petzelt, Y. Yuzyuk, R. S. Katiyar, and S. B. Vakhrushev, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.134110 70, 134110 (2004).
13. N. Choudhury, Z. Wu, E. J. Walter, and R. E. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.125134 71, 125134 (2005).
14. W. Zhong and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.2587 74, 2587 (1995).
15. R. E. Cohen, Nature (London) NATUAS 0028-0836 10.1038/358136a0 358, 136 (1992).
16. G. A. Samara, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.1.3777 1, 3777 (1970).
17. M. Fornari and D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.092101 63, 092101 (2001).
18. M. Ghita, M. Fornari, D. J. Singh, and S. V. Halilov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.054114 72, 054114 (2005).
19. D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.176 53, 176 (1996).
20. D. J. Singh and L. Nordstrom, Planewaves Pseudopotentials and the LAPW Method, 2nd ed. (Springer, Berlin, 2006).
21. D. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.6388 43, 6388 (1991).
22. J. D. Pack and H. J. Monkhorst, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976);
23. J. D. Pack and H. J. Monkhorst, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.16.1748 16, 1748 (1977).
24. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, an Augmented Plane Wave + Local Orbitals Program for calculating crystal properties (Karlheinz Schwarz, Technische Universitat Wien, Austria, 2002).
25. E. Sjostedt, L. Nordstrom, and D. J. Singh, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(99)00577-3 114, 15 (2000).
26. Z. Wu, R. E. Cohen, and D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.104112 70, 104112 (2004).
27. M. D. Johannes and D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.212101 71, 212101 (2005).
28. G. Saghi-Szabo, R. E. Cohen, and H. Krakauer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.4321 80, 4321 (1998).
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
30. P. Bonneau, P. Garnier, G. Calvarin, E. Husson, J. R. Gavarri, A. W. Hewat, and A. Morell, J. Solid State Chem. JSSCBI 0022-4596 10.1016/0022- 4596(91)90090-5 91, 350 (1991).
31. I. Grinberg, V. R. Cooper, and A. M. Rappe, Nature (London) NATUAS 0028-0836 10.1038/nature01115 419, 909 (2002).
32. I. Grinberg, V. R. Cooper, and A. M. Rappe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.144118 69, 144118 (2004).
33. I. D. Brown, Structure and Bonding in Crystals (Academic, New York, 1981).
34. I. Etxebarria, J. M. Perez-Mato, A. Garcia, P. Blaha, K. Schwarz, and J. Rodriguez-Carvajal, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.174108 72, 174108 (2005).
35. D. J. Singh and L. L. Boyer, Ferroelectrics FEROA8 0015-0193 136, 95 (1992).