COMPARISON OF MOLECULAR-DYNAMICS AND STATIC SIMULATIONS OF AN ANION VACANCY IN COBALT OXIDE

被引：10

作者：

TARENTO, RJ ^{[1
]}

HARDING, JH ^{[1
]}

机构：

[1] AERE,DIV THEORET PHYS,HARWELL OX11 0RA,OXON,ENGLAND

来源：

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS | 1987年 / 20卷 / 27期

关键词：

MOLECULAR CRYSTALS;

D O I：

10.1088/0022-3719/20/27/001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The thermodynamics of vacancy formation in cobalt oxide is studied by using molecular dynamics and static lattice simulations. The static lattice calculations have been done within the quasi-harmonic approximation, whereas anharmonic effects are explicitly taken into account in molecular dynamics. The good agreement between both methods shows that anharmonic contributions are quite small.

引用

页码：L677 / L680

页数：4

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