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

页码：668 / 672

页数：5

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