LARGE UNIT-CELL CALCULATIONS OF BAND-STRUCTURE OF IONIC-CRYSTALS USING MULLIKEN-RUEDENBERG APPROXIMATION

被引:14
作者
EVARESTOV, RA
ERMOSHKIN, AN
机构
来源
PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1978年 / 86卷 / 01期
关键词
D O I
10.1002/pssb.2220860105
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
引用
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页码:47 / 55
页数:9
相关论文
共 24 条
[1]   APPROXIMATE MOLECULAR ORBITAL THEORY FOR INORGANIC MOLECULES .1. ANALYSIS OF POSSIBLE INTEGRAL APPROXIMATIONS [J].
BROWN, RD ;
ROBY, KR .
THEORETICA CHIMICA ACTA, 1970, 16 (03) :175-+
[2]  
CANADINE R, 1969, J CHEM PHYS, V50, P2985
[3]   ELECTRONIC-STRUCTURE OF HG1-XCDX TE ALLOYS AND CHARGE-DENSITY CALCULATIONS USING REPRESENTATIVE K POINTS [J].
CHADI, DJ ;
COHEN, ML .
PHYSICAL REVIEW B, 1973, 7 (02) :692-699
[4]  
Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1
[5]  
DOBROTVORSKII AM, 1972, VESTNIK LENINGRADSK, V22, P45
[6]  
DUPRE FK, 1950, J CHEM PHYS, V18, P379
[7]   COMPARISON OF LARGE UNIT-CELL AND SMALL PERIODIC CLUSTER APPROACHES TO QUASIMOLECULAR CALCULATIONS OF BAND SPECTRA OF CRYSTALS [J].
EVARESTOV, RA ;
PETRASHEN, MI ;
LEDOVSKAYA, EM .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1976, 76 (01) :377-383
[8]   LARGE UNIT-CELL CALCULATIONS OF SOLIDS IN CNDO APPROXIMATION [J].
EVARESTOV, RA ;
LOVCHIKOV, VA .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1977, 79 (02) :743-751
[9]   USE OF REPRESENTATIVE POINTS OF BRILLOUIN ZONE FOR SELF-CONSISTENT CALCULATIONS OF SOLIDS IN LARGE UNIT-CELL APPROACH [J].
EVARESTOV, RA .
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1975, 72 (02) :569-578
[10]   A METHOD FOR MOLEUCLAR ORBITAL CALCULATIONS FOR METAL COMPLEXES [J].
FENSKE, RF ;
CAULTON, KG ;
RADTKE, DD ;
SWEENEY, CC .
INORGANIC CHEMISTRY, 1966, 5 (06) :951-&