APPLICATION OF MOLECULAR-MODELS TO ELECTRONIC-STRUCTURE CALCULATIONS OF DEFECTS IN OXIDE CRYSTALS .1. PARAMETRIZATION OF THE MODIFIED INDO METHOD

被引:95
作者
SHLUGER, A
机构
来源
THEORETICA CHIMICA ACTA | 1985年 / 66卷 / 06期
关键词
D O I
10.1007/BF00547876
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:355 / 363
页数:9
相关论文
共 44 条
[1]   ELECTRONIC-STRUCTURE OF ALPHA-AL2O3 [J].
BATRA, IP .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1982, 15 (26) :5399-5410
[2]  
BATSANOV SS, 1975, ZH NEORG KHIM+, V20, P2595
[3]  
CHELIKOWSKY JR, 1977, PHYS REV B, V15, P1020
[4]   THE SEMI-EMPIRICAL APPROACH TO ELECTRONIC-STRUCTURE OF IONIC-CRYSTAL SURFACE [J].
ERMOSHKIN, AN ;
KOTOMIN, EA ;
SHLUGER, AL .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1982, 15 (04) :847-861
[5]   MOLECULAR CLUSTER APPROACH TO MAGNESIUM AND CALCIUM-OXIDE CRYSTALS .1. PERFECT CRYSTALS [J].
ERMOSHKIN, AN ;
KOTOMIN, EA ;
EVARESTOV, RA .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1975, 72 (02) :787-794
[6]   HARTREE-FOCK EXCHANGE AND LCAO APPROXIMATION IN THE BAND-STRUCTURE CALCULATIONS OF SOLIDS [J].
EVARESTOV, RA ;
LOVCHIKOV, VA ;
TUPITSIN, II .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1983, 117 (01) :417-427
[7]   USE OF THE SYMMETRY-ADAPTED ATOMIC ORBITALS IN THE LARGE UNIT-CELL APPROACH TO SOLIDS [J].
EVARESTOV, RA ;
LOVCHIKOV, VA .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1979, 93 (02) :469-482
[8]  
EVARESTOV RA, 1983, MOL MODEL POINT DEFE
[9]  
EVARESTOV RA, 1977, PHYS STATUS SOLIDI B, V89, P743
[10]  
GINEITITE VL, 1982, ZH STR KHIM, V23, P68