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Phys. Rev. B 72, 054114 (2005) [5 pages]

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

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M. Ghita and M. Fornari
Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859, USA

D. J. Singh
Condensed Matter Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

S. V. Halilov
RJ Mears LLC, 1100 Winter St., Waltham, Massachusetts 02451, USA

Received 19 May 2005; published 8 August 2005

Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTiO3, PbTiO3, BaZrO3, and PbZrO3 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.

© 2005 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.72.054114
DOI:
10.1103/PhysRevB.72.054114
PACS:
77.84.Dy, 71.15.Nc
 
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