AN AB-INITIO HARTREE-FOCK PERTURBED-CLUSTER STUDY OF NEUTRAL DEFECTS IN LIF

被引：91

作者：

NADA, R ^{[1
]}

CATLOW, CRA ^{[1
]}

PISANI, C ^{[1
]}

ORLANDO, R ^{[1
]}

机构：

[1] UNIV TURIN, CHIM TEOR LAB, I-10125 TURIN, ITALY

来源：

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 1993年 / 1卷 / 02期

关键词：

D O I：

10.1088/0965-0393/1/2/005

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An ab initio Hartree-Fock perturbed-cluster embedding scheme is applied to the problem of neutral defects in bulk LiF (specifically to Na substitutionals and the bound Schottky pair), using an extended basis set. In the present work we highlight the capabilitites and drawbacks of the method, in particular regarding the convergence of the procedure and the description of polarization and relaxation effects, We also compare our results with simulations based on the Mott - Littleton theory. Our results indicate that even in the case of neutral defects, there are important short-range polarization effect.

引用

页码：165 / 187

页数：23

共 42 条

[1]

AGULLOLOPEZ F, 1988, POINT DEFECTS MATERI

[2] HYDROGEN-BOND STUDIES .66. AB-INITIO STUDIES OF CONFORMATION OF OXONIUM ION IN SOLIDS [J].