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The Structure and Stability of Twist Boundaries in SrTiO3 First Principles

Published online by Cambridge University Press:  01 February 2011

Roope K. Astala  and
Paul D. Bristowe
Roope K. Astala
Affiliation:
Department of Materials Science and Metallurgy University of Cambridge Cambridge CB2 3QZ, United Kingdom
Paul D. Bristowe
Affiliation:
Department of Materials Science and Metallurgy University of Cambridge Cambridge CB2 3QZ, United Kingdom
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Abstract

A first principles density funtional computational method has been used to investigate the atomic stucture and energy of various distinct forms of the σ = 5(001) twist grain boundary in SrTiO3. The study focuses on four non-stoichiometric geometries which are all found to be stable to be the most stable. The grain boundary energies are computed as a function of TiO2 chemical potential and these define the limits of stability. The computed volume expansions are consistent with experimental observation and the in plane relaxations lower the boundary symmetry.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 718: Symposium D – Perovskite Materials , 2002 , D11.7
Copyright
Copyright © Materials Research Society 2002

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