Computer modelling of BaLiF3 .1. Interionic potentials and intrinsic defects

被引：26

作者：

Jackson, RA ^{[1
]}

Valerio, MEG ^{[1
]}

deLima, JF ^{[1
]}

机构：

[1] UFS, DEPT FIS, CCET, BR-49100000 SAO CRISTOVAO, SE, BRAZIL

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1996年 / 8卷 / 50期

关键词：

D O I：

10.1088/0953-8984/8/50/019

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A computational study of BaLiF3 is presented. Interionic potentials are fined to experimental data and the resulting potentials used to calculate the defect behaviour. Energies of formation of basic defects are obtained and used to predict intrinsic disorder and to calculate activation energies for ion migration. This information is used to suggest the possible mechanisms involved in the ionic conductivity of the material.

引用

页码：10931 / 10937

页数：7

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