Ferrielectric Twin Walls in CaTiO3

Liliana Goncalves-Ferreira, Simon A. T. Redfern, Emilio Artacho, and Ekhard K. H. Salje
Phys. Rev. Lett. 101, 097602 – Published 27 August 2008

Abstract

Sizeable spontaneous polarization has been found in the (100) twin walls of CaTiO3, a definitely nonpolar material. Theoretical simulations of these walls show an extremely rich texture of the local polarization at and close to the walls, including a strong antiferroelectric component, and local nonzero contributions perpendicular to the wall plane, which do not contribute to the net dipole. Individual Ti displacements of 2 pm off the octahedron center give rise to a net polarization corresponding to a displacement of 0.6 pm in the direction of the bisector of the twin angle.

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  • Received 24 May 2008

DOI:https://doi.org/10.1103/PhysRevLett.101.097602

©2008 American Physical Society

Authors & Affiliations

Liliana Goncalves-Ferreira, Simon A. T. Redfern, Emilio Artacho, and Ekhard K. H. Salje

  • Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, United Kingdom

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Issue

Vol. 101, Iss. 9 — 29 August 2008

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