Pressure-induced phase transition in tysonite LaF3

被引：16
|
作者：
Modak, P. [1 ]
Verma, A. K. [1 ]
Ghosh, S. [2 ]
Das, G. P. [2 ]
机构：
[1] Bhabha Atom Res Ctr, High Pressure Phys Div, Bombay 400085, Maharashtra, India
[2] Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2009年 / 70卷 / 06期
关键词：
Optical materials; Ab initio calculations; Phase transitions; Electronic structure; LASER; BRILLOUIN;
D O I：
10.1016/j.jpcs.2009.04.011
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
We have studied the high-pressure phase stability of LaF3 using full-potential linear augmented plane wave method. We have shown that experimentally observed orthorhombic phase is less stable compared to the theoretically predicted tetragonal structure above 25 GPa pressure. The structural transition is mainly due to the steric repulsion of ions and electrons to higher pressures. (C) 2009 Elsevier Ltd. All rights reserved.
引用
收藏
页码：922 / 926
页数：5
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