Interplay between A-site and B-site driven instabilities in perovskites

Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTiO{sub 3}, PbTiO{sub 3}, BaZrO{sub 3}, and PbZrO{sub 3} with volume. A simple scheme for classifying perovskites in terms of A-site and B-site activities is discussed in relation to...

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Veröffentlicht in:	Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2005-08, Vol.72 (5), p.054114.1-054114.5, Article 054114
Hauptverfasser:	GHITA, M, FOMARI, M, SINGH, D. J, HALILOV, S. V
Format:	Artikel
Sprache:	eng
Schlagworte:	COMPETITION CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY Condensed matter: structure, mechanical and thermal properties DENSITY DENSITY FUNCTIONAL METHOD Equations of state, phase equilibria, and phase transitions Exact sciences and technology FUNCTIONALS GROUND STATES PEROVSKITES Physics Solid-solid transitions Specific phase transitions VOLUME
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Zusammenfassung:	Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTiO{sub 3}, PbTiO{sub 3}, BaZrO{sub 3}, and PbZrO{sub 3} with volume. A simple scheme for classifying perovskites in terms of A-site and B-site activities is discussed in relation to competition between rhombohedral and tetragonal ground states.
ISSN:	1098-0121 1550-235X
DOI:	10.1103/PhysRevB.72.054114