Computational study of Nb-doped SrTiO3

被引：10
|
作者：
Sánchez, P [1 ]
Stashans, A [1 ]
机构：
[1] Corp Fis Fundamental & Aplicada, Ctr Invest Fis Mat Condensada, Quito, Ecuador
来源：
MATERIALS LETTERS | 2003年 / 57卷 / 12期
关键词：
perovskites; strontium titanate; Nb doping; quantum-chemical calculations;
D O I：
10.1016/S0167-577X(02)01079-0
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A study of Nb doping in cubic and tetragonal strontium titanate (SrTiO3) has been carried out using a quantum-chemical method developed for crystals and a periodic Large Unit Cell (LUC) model. One of the Ti atoms, was substituted by Nb atom in LUC consisting of 135 atoms. The optimised geometry in the Nb-surfounding defective region showed considerable differences in the atomic relaxation for two crystallographic phases. Since Nb doping increases the number of valence electrons by one, it leads to the occurrence of a local energy level within the band-gap of the crystal. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：1844 / 1847
页数：4
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