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The Properties of a Na-Doped Twist Boundary in SrTiO3 from First Principles

Published online by Cambridge University Press:  11 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

The segregation of Nasr impurities to a Σ = 5 [001] twist boundary in SrTiO3 is studied using DFT-based plane-wave pseudopotential techniques. The formation energies of the impurities are calculated as a function of oxygen chemical potential and electron chemical potential. The results indicate a strong driving force for segregation to the boundary and that the Na impurities exhibit acceptor-like behaviour. The atomic displacements caused by the impurities are small both in the bulk and at the grain boundary. Based on the results a model is suggested in which Nasr segregation is driven by soft relaxation of the electronic structure.

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