Electrically driven octahedral rotations in SrTiO3 and PbTiO3

Jiawang Hong and David Vanderbilt
Phys. Rev. B 87, 064104 – Published 13 February 2013

Abstract

We investigate the oxygen octahedral rotations that occur in two perovskites, SrTiO3 and PbTiO3, as a function of applied three-dimensional electric displacement field, allowing us to map out the phase diagram of rotations in both the paraelectric and ferroelectric regions of the polar response. First-principles calculations at fixed electric displacement field are used to extract parameters of a Landau-Devonshire model that is analyzed to identify the phase boundaries between different rotational states. The calculations reveal a rich phase diagram of rotations versus applied field in both SrTiO3 and PbTiO3, although the details are quite different in the two cases.

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  • Received 3 December 2012

DOI:https://doi.org/10.1103/PhysRevB.87.064104

©2013 American Physical Society

Authors & Affiliations

Jiawang Hong* and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

  • *hongjw10@physics.rutgers.edu

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Vol. 87, Iss. 6 — 1 February 2013

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