First-principles computation of second-order elastic constants and equations of state for tetragonal BaTiO3

被引：4
|
作者：
Narejo, Ghous [1 ]
Perger, W. F. [1 ]
机构：
[1] Michigan Tech Univ, Dept Elect Engn, Hougton, MI USA
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 493卷 / 4-6期
关键词：
ELECTRONIC-STRUCTURE; AB-INITIO; PEROVSKITES; CRYSTALS; DENSITY;
D O I：
10.1016/j.cplett.2010.05.043
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
First-principles computational techniques are employed for computing the second-order elastic constants ( SOEC) and equations of state for the tetragonal phase of BaTiO3. The bulk modulus is computed by two independent methods and compared with experiment. A variety of potentials and basis sets are used. The impact on the computational values due to the potentials, basis sets, and the crystalline geometry optimization is discussed. (C) 2010 Elsevier B. V. All rights reserved.
引用
收藏
页码：263 / 268
页数：6
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