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

M. Ghita; M. Fornari; D. J. Singh; S. V. Halilov

doi:10.1103/PhysRevB.72.054114

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

M. Ghita, M. Fornari, D. J. Singh, S. V. Halilov

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Abstract

Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTi O3, PbTi O3, BaZr O3, and PbZr O3 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.

Original language	English
Article number	054114
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	72
Issue number	5
DOIs	https://doi.org/10.1103/PhysRevB.72.054114
State	Published - Aug 1 2005

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title = "Interplay between A -site and B -site driven instabilities in perovskites",

abstract = "Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTi O3, PbTi O3, BaZr O3, and PbZr O3 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.",

author = "M. Ghita and M. Fornari and Singh, {D. J.} and Halilov, {S. V.}",

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AU - Fornari, M.

AU - Singh, D. J.

AU - Halilov, S. V.

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N2 - Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTi O3, PbTi O3, BaZr O3, and PbZr O3 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.

AB - Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTi O3, PbTi O3, BaZr O3, and PbZr O3 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.

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DO - 10.1103/PhysRevB.72.054114

M3 - Article

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

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ER -

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

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