From the molecular picture to the band structure of cubic and tetragonal barium titanate

Ferroelectrics

Volumn 314, Issue , 2005, Pages 123-134

  Kolezyński, Andrzej ^a   Tkacz Śmiech, Katarzyna ^a  

^a AGH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Poland)

Author keywords

Band structure; Barium titanate; Ferroelectric phase transition; FP LAPW ab initio calculations

Indexed keywords

CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; ENERGY GAP; FERMI LEVEL; FERROELECTRICITY; PHASE TRANSITIONS;

COVALENT INTERACTIONS; ELECTRONIC STATES; FERROELECTRIC PHASE TRANSITION; FP-LAPW AB INITIO CALCULATIONS;

BARIUM TITANATE;

EID: 33751267262     PISSN: 00150193     EISSN: 15635112     Source Type: Conference Proceeding    
DOI: 10.1080/00150190590926300     Document Type: Article

References (37)

1. M. E. Lines and A. M. Glass, Principles and Applications of Ferroelectrics and Related Materials, Clarendon Press, Oxford (1977).
2. J. C. Slater, Phys. Rev. 78, 748 (1950).
3. K. Tkacz-Śmiech, A. Koleżyński, and W. S. Ptak, Solid State Commun. 127, 557 (2003).
4. K. Tkacz-Śmiech, A. Koleżyński, and W. S. Ptak, Ferroelectrics 237, 57 (2000).
5. 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, Techn. Universität Wien, Austria), ISBN 3-9501031-1-2 (2001).
6. R. E. Cohen and H. Krakauer, Phys. Rev. B42, 6416 (1990).
7. R. E. Cohen and H. Krakauer, Ferroelectrics 136, 65 (1992).
8. R. E. Cohen, Nature 358, 136 (1992).
9. K. H. Weyrich, Ferroelectrics 104, 183 (1990).
10. K. H. Weyrich and P. Madenach, Ferroelectrics 111, 9 (1990).
11. R. D. King-Smith and D. Vanderbilt, Ferroelectrics 136, 85 (1992).
12. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B47, 1651 (1993).
13. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B49, 5828 (1994).
14. W. Zhong and D. Vanderbilt, Phys. Rev. Lett. 73, 1861 (1994).
15. W. Zhong and D. Vanderbilt, Phys. Rev. Lett. 74, 2587 (1994).
16. B. T. Cong, P. N. A. Huy, P. K. Schelling, and J. W. Halley, Bull. Mater. Sci. 1, 155 (2003).
17. Z.-X. Chen, Ch.-G. Liu, Y. Chen, and Y.-S. Jiang, Chem. Phys. 270, 253 (2001).
18. L. Pauling, The Nature of the Chemical Bond, Cornell Univ. Press, Ithaca, NY (1960).
19. K. Tkacz-Śmiech, A. Koleżyński, and W. S. Ptak, J. Phys. Chem. Sol. 61, 1847 (2000).
20. R. E. Cohen and H. Krakauer, Ferroelectrics 111, 57 (1990).
21. R. E. Cohen, J. Phys. Chem. Sol. 61, 139 (2000).
22. H. D. Megaw, Acta Cryst. 5, 739 (1952).
23. K. Miura and M. Tanaka, Jpn. J. Phys. 37, 6451 (1998).
24. K. Miura and M. Tanaka, Jpn. J. Phys. 37, 6460 (1998).
25. S. F. A. Kettle, Physical Inorganic Chemistry: a coordination chemistry approach, Oxford University Press (1998).
26. I. B. Bersuker, Phys. Lett. 20, 589 (1966).
27. I. B. Bersuker, The Vibronic Theory of the Ferroelectricity; Interband Model of ferroelectrics, ed.: Bursian E V, Leningrad State Pedagogical Inst., Leningrad (1987).
28. I. B. Bersuker and V. Z. Polinger, Vibronic interactions in Molecules and Crystals, Springer Series in Chemical Physics, ed.: V. I. Goldanskii, F. P. Schäfer, and J. P. Toennies, Springer-Verlag, Berlin, Heidelberg (1989).
29. I. B. Bersuker, Ferroelectrics 164, 75 (1995).
30. J. C. Slater, Phys. Rev. 51, 151 (1937).
31. T. L. Loucks, Augmented Plane Wave Method, Benjamin, New York (1967).
32. O. K. Andersen, Solid State Comm. 13, 133 (1973).
33. D. R. Hamann, Phys. Rev. Lett. 42, 662 (1979).
34. E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, Phys. Rev. B24 864 (1981).
35. D. J. Singh, Planewaves, Pseudopotentials and the LAPW Method, Kluwer Academic Publishers, Dordrecht (1994).
36. J. W. Edwards, R. Speiser, and H. L. Johnston, J. Am. Chem. Soc. 73, 2934 (1951).
37. G. H. Kwei, A. C. Lawson, S. J. L. Billinge, and S.-W. Cheong, J. Phys. Chem. 97, 2368 (1993).