First-principles study of the dielectric properties of Ba (Zn 1/3Nb2/3)O3 and Ba (Mg1/3Nb 2/3)O3

Journal of Applied Physics

Volumn 105, Issue 3, 2009, Pages

  Dai, Yadong ^a   Zhao, Guanghui ^a   Liu, Hanxing ^a  

^a WUHAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BARIUM; CERAMIC CAPACITORS; CERAMIC MATERIALS; DIELECTRIC PROPERTIES; NIOBIUM; SEMICONDUCTING BISMUTH COMPOUNDS; SOLID STATE PHYSICS; ZINC;

COVALENT BONDINGS; DIPOLE INTERACTIONS; EFFECTIVE CHARGES; EXACT RELATIONS; EXPERIMENTAL VALUES; FIRST-PRINCIPLES CALCULATIONS; FIRST-PRINCIPLES STUDIES; INTRINSIC LOSS; LOWER FREQUENCIES; MICROWAVE DIELECTRIC CERAMICS; NORMAL MODES; RAMAN SPECTRUM; STATIC PERMITTIVITIES;

PERMITTIVITY;

EID: 60449097406     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3077191     Document Type: Article

References (32)

1. S. Kawashima, M. Nishida, I. Ueda, and H. Ouchi, J. Am. Ceram. Soc. 0002-7820 10.1111/j.1151-2916.1983.tb10074.x 66, 421 (1983).
2. K. Matsumoto, T. Hiuga, K. Takada, and H. Ichimura, Proceedings of Sixth IEEE international Symposium on Application of Ferroelectrics, 1986 (unpublished), p. 118.
3. I. M. Reaney and D. Iddles, J. Am. Ceram. Soc. 89, 2063 (2006). 0002-7820
4. P. K. Davies and J. Z. Tong, J. Am. Ceram. Soc. 80, 1727 (1997). 0002-7820
5. C. T. Lee, Y. C. Lin, and C. Y. Huang, J. Am. Ceram. Soc. 0002-7820 10.1111/j.1551-2916.2006.01432.x 90, 483 (2007).
6. I. Qazi, I. M. Reaney, and W. E. Lee, J. Eur. Ceram. Soc. 21, 2613 (2001). 0955-2219
7. T. Takahashi, Jpn. J. Appl. Phys., Part 1 0021-4922 10.1143/JJAP.39.5637 39, 5637 (2000).
8. L. Bellaiche and D. Vanderbilt, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.81.1318 81, 1318 (1998).
9. L. Bellaiche, J. Padilla, and D. Vanderbilt, Phys. Rev. B 0163-1829 10.1103/PhysRevB.59.1834 59, 1834 (1999).
10. R. D. Shannon, J. Appl. Phys. 0021-8979 10.1063/1.353856 73, 348 (1993).
11. M. W. Lufaso, Chem. Mater. 0897-4756 10.1021/cm049831k 16, 2148 (2004).
12. S. Kamba, H. Hughes, D. Noujni, S. Surendran, R. C. Pullar, P. Samoukhina, J. Petzelt, R. Freer, N. M. Alford, and D. M. Iddles, J. Phys. D 0022-3727 10.1088/0022-3727/37/14/014 37, 1980 (2004).
13. Y. C. Chen, H. F. Cheng, H. L. Liu, and C. T. Chia, J. Appl. Phys. 0021-8979 10.1063/1.1597969 94, 3365 (2003).
14. C. T. Chia, Y. C. Chen, and H. F. Cheng, J. Appl. Phys. 0021-8979 10.1063/1.1597968 94, 3360 (2003).
15. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/14/11/301 14, 2717 (2002).
16. M. Bieringer, S. M. Moussa, L. D. Noailles, and A. Burrows, Chem. Mater. 0897-4756 10.1021/cm020461e 15, 586 (2003).
17. B. G. Pfrommer, M. Cote, S. G. Louie, and M. L. Cohen, J. Comput. Phys. 0021-9991 10.1006/jcph.1996.5612 131, 233 (1997).
18. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
19. http://opium.sourceforge.net.
20. E. Cockayne and B. P. Burton, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62. 3735 62, 3735 (2000).
21. E. Cockayne, Phys. Rev. B 0163-1829 10.1103/PhysRevB.75.094103 75, 094103 (2007).
22. N. McN. Alford, J. Breeze, X. Wang, S. J. Penn, S. Dalla, S. J. Webb, N. Ljepojevic, and X. Aupi, J. Eur. Ceram. Soc. 0955-2219 10.1016/S0955-2219(01) 00324-7 21, 2605 (2001).
23. P. D. Ewald, Naturwiss. 0028-1042 10.1007/BF01565398 10, 1057 (1922).
24. V. L. Gurevich and A. K. Tagantsev, Adv. Phys. 0001-8732 10.1080/00018739100101552 40, 719 (1991).
25. A. K. Tagantsev, V. O. Sherman, K. F. Astafiev, J. Venkatesh, and N. Setter, J. Electroceram. 1385-3449 10.1023/B:JECR.0000015661.81386.e6 11, 5 (2003).
26. J. Petzelt and N. Setter, Ferroelectrics 0015-0193 10.1080/ 00150199308008697 150, 89 (1993).
27. R. Zurmühlen, J. Petzelt, S. Kamba, G. Kozlov, B. Volkov, B. Gorshunov, D. C. Dube, A. Tagentsev, and N. Setter, J. Appl. Phys. 0021-8979 10.1063/1.359290 77, 5351 (1995).
28. I. G. Siny, R. Tao, R. S. Katiyar, R. Guo, and A. S. Bhalla, J. Phys. Chem. Solids 0022-3697 10.1016/S0022-3697(97)00154-6 59, 181 (1998).
29. C. T. Lee, Y. Lin, and C. Huang, J. Am. Ceram. Soc. 0002-7820 10.1111/j.1551-2916.2006.01432.x 90, 483 (2007).
30. R. L. Moreira and F. M. Matinaga, Appl. Phys. Lett. 0003-6951 10.1063/1.1339254 78, 428 (2001).
31. R. L. Moreira and A. Dias, J. Eur. Ceram. Soc. 25, 2843 (2005). 0955-2219
32. S. Massidda, R. Resta, M. Posternak, and A. Baldereschi, Phys. Rev. B 0163-1829 10.1103/PhysRevB.52.R16977 52, R16977 (1995).