A comparative study of GaAsO4 polymorphs:: ab initio calculations on high-pressure forms

被引：0
|
作者：
Arroyo Y de Dompablo, Elena
Moran, Emilio [1 ]
机构：
[1] Univ Complutense Madrid, Fac C Quim, Dept Q Inorgan, E-28040 Madrid, Spain
[2] Univ Complutense Madrid, Lab Complutense Altas Presiones, E-28040 Madrid, Spain
来源：
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES | 2008年 / 63卷 / 06期
关键词：
gallium arsenate; high-pressure polymorphs; ab initio calculations;
D O I：
暂无
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
First-principles calculations were performed to compare the relative stability and high-pressure behavior of four different GaAsO4 polymorphs: the ordinary-pressure phase (berlinite, alpha-quartz-like) and three high-pressure phases: the beta-VCrO4-like, the rutile-like and a new hexagonal form, recently discovered and related to rutile.
引用
收藏
页码：668 / 672
页数：5
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