期刊
MATERIALS LETTERS
卷 57, 期 12, 页码 1844-1847出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0167-577X(02)01079-0
关键词
perovskites; strontium titanate; Nb doping; quantum-chemical calculations
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据