Molecular dynamics simulation in SrTiO3

被引：21
|
作者：
Katsumata, T
Inaguma, Y
Itoh, M
Kawamura, K
机构：
[1] Tokyo Inst Technol, Mat & Struct Lab, Midori Ku, Yokohama, Kanagawa 226, Japan
[2] Tokyo Inst Technol, Fac Sci, Meguro Ku, Tokyo 152, Japan
来源：
SOLID STATE IONICS | 1998年 / 108卷 / 1-4期
关键词：
SrTiO3; molecular dynamics; simulation; partially ionic model;
D O I：
10.1016/S0167-2738(98)00036-8
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：
We have executed the molecular dynamics (MD) simulation in SrTiO3 using the partially ionic model (PIM), and optimized the relevant potential parameters except for the effective charge of each ion. The room temperature crystal structure, the thermal expansion and the compressibility of SrTiO3 were found to be reproducible by MD simulation using PIM. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：175 / 178
页数：4
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