How to simulate a structural phase transition by the first-principles method?

被引：4
|
作者：
Parlinski, K [1 ]
Li, ZQ
Kawazoe, Y
机构：
[1] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 98077, Japan
[2] Inst Nucl Phys, PL-31342 Krakow, Poland
来源：
PHASE TRANSITIONS | 1999年 / 67卷 / 04期
关键词：
phase transitions; ab initio calculation; soft mode;
D O I：
10.1080/01411599908224503
中图分类号：
O7 [晶体学];
学科分类号：
0702 ; 070205 ; 0703 ; 080501 ;
摘要：
We outline the procedure and approximations used to study the structural phase transition. The standard ab initio programs provide the Hellmann-Feynman forces, which allow, by the direct method, to describe the dispersion curves including the soft mode. The values of the anharmonic terms of the order parameter and order parameter-strain coupling terms, found from symmetry analysis, can be calculated within the nb initio total energy approach, by earring on the calculations for a variety of atom configurations. The method is used to describe the cubic-tetragonal phase transition in SrTiO3, for which a soft mode and anharmonic coefficients have been found.
引用
收藏
页码：681 / 693
页数：13
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