MODIFICATION OF THE INDO CALCULATION SCHEME AND PARAMETRIZATION FOR IONIC-CRYSTALS

被引：194
|
作者：
STEFANOVICH, E
SHIDLOVSKAYA, E
SHLUGER, A
ZAKHAROV, M
机构：
[1] Department of Condensed Matter Chemical Physics, Latvia State University
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 1990年 / 160卷 / 02期
关键词：
D O I：
10.1002/pssb.2221600214
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
A new parametrization of the semiempirical quantum‐chemical INDO method is proposed for the study of the electronic structure of a wide class of perfect and defective ionic insulating crystals. The applicability of the “cut‐off function” concept for the calculations of exchange interactions in the large unit cell (LUC) model is also briefly discussed. Both, the proposed calculation scheme and the parametrization are tested on a number of molecules, ionic crystals (LiH, LiF, LiCl, KCl, MgO, K2SO4), and (100) crystal surfaces of LiF, KCl, MgO. Copyright © 1990 WILEY‐VCH Verlag GmbH & Co. KGaA
引用
收藏
页码：529 / 540
页数：12
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