Electronic structure and electric-field-gradients distribution in Y3Al5O12:: An ab initio study

被引：18
|
作者：
Shelyapina, MG
Kasperovich, VS
Wolfers, P
机构：
[1] St Petersburg State Univ, Inst Phys, St Petersburg 198504, Russia
[2] CNRS, Cristallog Lab, F-38042 Grenoble 9, France
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2006年 / 67卷 / 04期
关键词：
oxides; ab initio calculations; electronic structure; electrical properties;
D O I：
10.1016/j.jpcs.2005.10.181
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The periodic Hartree-Fock method has been applied to calculate the electronic structure of the yttrium aluminium garnet. We report on the results of the density of state calculations, the population analysis, as well as the electric-field-gradient distribution. A comparative analysis with the related structure alpha-Al2O3 was done. The calculations show that the Y3Al5O12 crystal is more ionic than alpha-Al2O3. (c) 2005 Elsevier Ltd. All rights reserved.
引用
收藏
页码：720 / 724
页数：5
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