Lennard-Jones Centre for Computational Materials Science

Ab initio and classical simulations of defects in SrTiO3

Astala, R and Bristowe, PD (2001) Ab initio and classical simulations of defects in SrTiO3. Computational Materials Science, 22. pp. 81-86. ISSN 0927-0256

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Abstract

We have performed a computational study of point defects in strontium titanate (SrTiO3) and also examined the antiferrodistortive (AFD) phase transition that occurs in this perovskite material. The simulations include atomic structure optimisations using both empirical and local density approximation (LDA)-plane-wave pseudopotential (PWPP) methods. We report results regarding the relaxed atomic geometries, electron densities of states and Mulliken charges. The results indicate that the oxygen vacancy may have a destabilising influence on the cubic structure. (C) 2001 Elsevier Science B.V. All rights reserved.

Item Type: Article
Uncontrolled Keywords: electronic-structure geometry pristine solute-incorporated srtio3 strontium-titanate
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:41
Last Modified: 17 Jun 2021 15:41
DOI:

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