A computational study of twist boundary structures in strontium titanate

被引：22

作者：

Astala, R ^{[1
]}

Bristowe, PD ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2002年 / 14卷 / 49期

关键词：

D O I：

10.1088/0953-8984/14/49/317

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A density functional plane-wave pseudopotential method is used to study various Sigma = 5 (001) twist boundary models for strontium titanate. Results concerning the atom-level geometries and electronic structures are reported. The structures have varying SrO/TiO2 ratios and their relative stabilities are discussed in terms of the SrO chemical potential. A twist boundary containing a Sr-O pair of vacancies is found to be exceptionally stable and have a low volume expansion and is a possible candidate for showing impurity segregation.

引用

页码：13635 / 13641

页数：7

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