The properties of a Na-doped twist boundary in SrTiO3 from first principles

被引：0
|
作者：
Astala, RK [1 ]
Bristowe, PD [1 ]
机构：
[1] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England
来源：
STRUCTURE-PROPERTY RELATIONSHIPS OF OXIDE SURFACES AND INTERFACES II | 2003年 / 751卷
关键词：
D O I：
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中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The segregation of Na-Sr impurities to a Sigma = 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 Na-Sr segregation is driven by soft relaxation of the electronic structure.
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页码：73 / 78
页数：6
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