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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.

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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