Refined geometry and frozen phonons in KNbO3

Ferroelectrics

Volumn 194, Issue 1-4, 1997, Pages 69-81

  Postnikov, A V ^a   Borstel, G ^a  

^a UNIVERSITY OF OSNABRÜCK   (Germany)

Author keywords

Density functional theory; Ferroelectric instability; Frozen phonons; KNbO3: LMTO; Total energy

Indexed keywords

BRILLOUIN SCATTERING; FERROELECTRIC MATERIALS; PHONONS; PROBABILITY DENSITY FUNCTION; NIOBIUM COMPOUNDS; OXIDES;

FROZEN PHONONS; DENSITY FUNCTIONAL THEORY; POTASSIUM NIOBATE;

POTASSIUM COMPOUNDS; FERROELECTRIC MATERIALS;

EID: 0030609268     PISSN: 00150193     EISSN: None     Source Type: Journal    
DOI: 10.1080/00150199708016083     Document Type: Article

References (29)

1. Fontana, M. D., Métrat, G., Servoin, J. L. and Gervais, F. (1984). J. Phys. C, 17, 483.
2. Fontana, M. D., Ridah, A., Kugel, G. E. and Carabatos-Nedelec, C. (1988). J. Phys. C, 21, 5853.
3. Sokoloff, J. P., Chase, L. L. and Rytz, D. (1988). Phys. Rev. B, 38, 597.
4. Fontana, M. D., Kugel, G. E. and Carabatos-Nedelec, C. (1989). Phys. Rev. B, 40, 786.
5. Sokoloff, J. P., Chase, L. L. and Rytz, D. (1989). Phys. Rev. B, 40, 788.
6. Jona, F. and Shirane, G. (1962). "Ferroelectric Crystals," (Pergamon, New York).
7. Fontana, M. D., Kugel, G. E., Metrat, G. and Carabatos, C. (1981). Phys. Status Solidi (b), 103, 211.
8. Dougherty, T. P., Wiederrecht, G. P., Nelson, K. A., Garret, M. H., Jensen, H. P. and Warde, C. (1992). Science, 258, 770.
9. Dougherty, T. P., Wiederrecht, G. P and Nelson, K. A. (1995). Ferroelectrics, 164, 253.
10. Dougherty, T. P., Wiederrecht, G. P., Nelson, K. A., Garrett, M. H., Jenssen, H. P. and Warde, C. (1994). Phys. Rev. B, 50, 8996.
11. [11 Postnikov, A. V., Neumann, T. and Borstel, G. (1995). Ferroelectrics, 164, 101.
12. Singh, D. J. and Boyer, L L. (1992). Ferroelectrics, 136, 95.
13. Postnikov, A. V., Neumann, T., Borstel, G. and Methfessel, M. (1993). Phys. Rev. B, 48, 5910.
14. King-Smith, R. D. and Vanderbilt, D. (1994). Phys. Rev. B, 49, 5828.
15. Postnikov, A. V., Neumann, T. and Borstel, G. (1994). Phys. Rev. B, 50, 758.
16. Postnikov, A. V. and Borstel, G. (1994). Phys. Rev. B, 50, 16403.
17. Zhong, W., King-Smith, R. D. and Vanderbilt, D. (1994). Phys. Rev. Lett., 72, 3618.
18. Comes, R., Lambert, M. and Guinier, A. (1968). Solid State Commun., 6, 715.
19. Holma, M., Takesue, N. and Chen, H. (1995). Ferroelectrics, 164, 237.
20. Rici Yu and Krakauer, H. (1995). Phys. Rev. Lett., 74, 4067.
21. Methfessel, M. (1988). Phys. Rev. B, 38, 1537.
22. Methfessel, M., Rodriguez, C. O. and Andersen. O. K. (1989). Phys. Rev. B, 40, 2009.
23. Hewat, A. W. (1973). J. Phys. C, 6, 2559.
24. Bozinis, D. G. and Hurrell, J. P. (1976). Phys. Rev. B, 13, 3109.
25. Wei, S. and Chou, M. Y. (1992). Phys. Rev. Lett., 69, 2799.
26. Stokes, H. T. (1995). Ferroelectrics, 164, 183.
27. Obviously enough, the rhombohedral phase with all chains, say, in "up" configuration must have lower total energy as a result of optimization in volume along with all coordinate and strain variables. The structure compatible with the Y phonon comes out as the most stable one in our calculation under the constraint of fixed orthorhombic lattice parameters.
28. Resta, R., Posternak, M. and Baldereschi, A. (1993). Phys. Rev. Lett., 70, 1010.
29. Pick, R. M., Cohen, M. H. and Martin, R. M. (1970). Phys. Rev. B, 1, 910.