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Enhanced polarization in strained BaTiO3 from first principles

Published online by Cambridge University Press:  01 February 2011

J. B. Neaton ,
C.-L. Hsueh  and
K. M. Rabe
J. B. Neaton
Affiliation:
Department of Physics and Astronomy, Rutgers University Piscataway, NJ 08854-8019
C.-L. Hsueh
Affiliation:
Department of Physics and Astronomy, Rutgers University Piscataway, NJ 08854-8019
K. M. Rabe
Affiliation:
Department of Physics and Astronomy, Rutgers University Piscataway, NJ 08854-8019
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Abstract

The structure, polarization, and zone-center phonons of bulk tetragonal BaTiO3 under compressive epitaxial stress are calculated using density functional theory within the local density approximation. The polarization, computed using the Berry-phase formalism, increases with increasing tetragonality and is found to be enhanced by nearly 70% for the largest compressive misfit strain considered (-2.28%). The results are expected to be useful for the analysis of coherent epitaxial BaTiO3 thin films and heterostructures grown on perovskite substrates having a smaller lattice constant, such as SrTiO3.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 718: Symposium D – Perovskite Materials , 2002 , D10.26
Copyright
Copyright © Materials Research Society 2002

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