Ab initio and classical simulations of defects in SrTiO3

被引：42

作者：

Astala, R ^{[1
]}

Bristowe, PD ^{[1
]}

机构：

[1] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2001年 / 22卷 / 1-2期

关键词：

D O I：

10.1016/S0927-0256(01)00171-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：81 / 86

页数：6

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