Density functional theory based calculations for high pressure research

被引：22
作者：
Winkler, Bjoern [1 ]
Milman, Victor [2 ]
机构：
[1] Inst Geowissensch, D-60438 Frankurt, Germany
[2] Accelrys, Cambridge CB4 0WN, England
来源：
ZEITSCHRIFT FUR KRISTALLOGRAPHIE-CRYSTALLINE MATERIALS | 2014年 / 229卷 / 02期
关键词：
density functional theory; exchange-correlation functional; high pressure; elastic coefficients; phase transitions; lattice dynamics; AB-INITIO; ELASTIC-CONSTANTS; THERMODYNAMIC PROPERTIES; ELECTRONIC-STRUCTURE; THERMAL-EXPANSION; 1ST-PRINCIPLES; CRYSTAL; TRANSITION; STISHOVITE; SOLIDS;
D O I：
10.1515/zkri-2013-1650
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
Density functional theory based calculations are commonly employed to complement experimental high pressure research. Here, a brief overview of the underlying theory and available codes is provided, followed by some applications. The influence of the choice of the exchange-correlation functional on predicted structural parameters and physical properties is discussed.
引用
收藏
页码：112 / 122
页数：11
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