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Elastic effects of vacancies in strontium titanate: Short- and long-range strain fields, elastic dipole tensors, and chemical strain

Cornell Affiliated Author(s)

Author

D.A. Freedman
D. Roundy
Tomas Arias

Abstract

We present a study of the local strain effects associated with vacancy defects in strontium titanate and report the first calculations of elastic dipole tensors and chemical strains for point defects in perovskites. The combination of local and long-range results will enable determination of x-ray scattering signatures that can be compared with experiments. We find that the oxygen vacancy possesses a special property-a highly anisotropic elastic dipole tensor which almost vanishes upon averaging over all possible defect orientations. Moreover, through direct comparison with experimental measurements of chemical strain, we place constraints on the possible defects present in oxygen-poor strontium titanate and introduce a conjecture regarding the nature of the predominant defect in strontium-poor stoichiometries in samples grown via pulsed laser deposition. Finally, during the review process, we learned of recent experimental data, from strontium titanate films deposited via molecular-beam epitaxy, that show good agreement with our calculated value of the chemical strain associated with strontium vacancies. © 2009 The American Physical Society.

Date Published

Journal

Physical Review B - Condensed Matter and Materials Physics

Volume

80

Issue

6

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-70249123426&doi=10.1103%2fPhysRevB.80.064108&partnerID=40&md5=ed6cd8c020e11af425ee31354fb348b3

DOI

10.1103/PhysRevB.80.064108

Group (Lab)

Tomas Arias Group

Funding Source

0520404

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