Computer modelling of BaLiF3:: II.: Defects produced by divalent dopants

被引：15

作者：

Valerio, MEG ^{[1
]}

Jackson, RA

de Lima, JF

机构：

[1] UFS, CCET, Dept Fis, BR-49100000 Sao Cristovao, SE, Brazil

[2] Univ Keele, Dept Chem, Keele ST5 5BG, Staffs, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1998年 / 10卷 / 15期

关键词：

D O I：

10.1088/0953-8984/10/15/012

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A computational study of the doping of BaLiF3 by divalent ions (Pb2+, Ni2+ and Co2+) is presented. The calculations provide information on the energies involved in the doping process, and the consequent lattice relaxation. Predictions of the sites occupied by the dopant ions are made, which are supported by experimental results.

引用

页码：3353 / 3358

页数：6

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