Simulation of the OH− group location in the cubic phase of BaTiO3 crystals

被引：0
|
作者：
A. V. Yatsenko
A. A. Yatsenko
机构：
[1] Taurida National University,
来源：
Crystallography Reports | 2012年 / 57卷
关键词：
Dipole Moment; Crystallography Report; Electric Dipole Moment; Effective Charge; Group Location;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
An investigation of the isolated OH− group location in the nonpolar phase of barium titanate crystals and an analysis of lattice local strains have been performed using computer simulation. It is shown that the presence of the OH− group leads to the formation of a polarized cluster with a rather high electric dipole moment.
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页码：264 / 269
页数：5
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