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
相关论文
共 50 条
  • [1] CALCULATION OF COMPRESSIBILITY OF IONIC-CRYSTALS
    GLINSKII, AA
    ZHURNAL FIZICHESKOI KHIMII, 1972, 46 (11): : 2930 - 2932
  • [2] ON THE PARAMETRIZATION OF SEMI-EMPIRICAL METHODS FOR IONIC-CRYSTALS
    MATOS, M
    MAFFEO, B
    ZERNER, MC
    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1982, 15 (36): : 7351 - 7354
  • [3] CALCULATION OF ELECTROOPTIC CONSTANTS OF IONIC-CRYSTALS
    LARIONOV, AL
    MALKIN, BZ
    FIZIKA TVERDOGO TELA, 1974, 16 (01): : 36 - 41
  • [4] CALCULATION OF ELECTROOPTICAL CONSTANTS IN IONIC-CRYSTALS
    MEISNER, LB
    REZ, IS
    KRISTALLOGRAFIYA, 1973, 18 (03): : 454 - 458
  • [5] CALCULATION OF COMPTON PROFILES FOR IONIC-CRYSTALS
    AIKALA, O
    JOKELA, V
    MANSIKKA, K
    JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1973, 6 (06): : 1116 - 1124
  • [6] ON THE QUESTION OF THE CALCULATION OF MIGRATION VOLUMES IN IONIC-CRYSTALS
    VAROTSOS, P
    ALEXOPOULOS, K
    PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1980, 42 (01): : 13 - 18
  • [7] CALCULATION OF FUNCTION OF COHESIVE ENERGY FOR SOME IONIC-CRYSTALS
    ZHDANOV, VA
    POLYAKOV, VV
    IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII FIZIKA, 1974, (01): : 134 - 135
  • [8] CALCULATION OF ELECTROSTATIC FIELDS IN IONIC-CRYSTALS BY A BERTAUT METHOD
    WEENK, JW
    HARWIG, HA
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1975, 36 (7-8) : 783 - 789
  • [9] CALCULATION OF BINDING FORCES IN IONIC-CRYSTALS WITH ABSENT PARAMETERS
    ZHDANOV, VA
    POLYAKOV, VV
    KRISTALLOGRAFIYA, 1977, 22 (04): : 854 - 857
  • [10] MICROSCOPIC CALCULATION FOR THERMAL-PROPERTIES OF IONIC-CRYSTALS
    NAMBU, S
    OIJI, M
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1990, 59 (12) : 4366 - 4375
12345