SILICON BAND-STRUCTURE CALCULATIONS BY THE SELF-CONSISTENT CRYSTALLINE ORBITAL METHOD

被引：5

作者：

FILONOV, AB ^{[1
]}

TRALLE, IE ^{[1
]}

PETROV, GV ^{[1
]}

BORISENKO, VE ^{[1
]}

机构：

[1] BYELARUSSIAN ACAD SCI, INST PHYSICOTECH, MINSK 220730, BELARUS

来源：

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 1995年 / 3卷 / 01期

关键词：

D O I：

10.1088/0965-0393/3/1/004

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present an improved calculation scheme with complete charge and configuration self-consistency to eliminate any fitting parameters in electronic property calculation for periodical structures. Within the semiempirical crystalline orbital method with the extended Huckel one-electron Hamiltonian, band structure calculations for silicon were performed. The calculated indirect band gap value is the best in accuracy among those predicted by semiempirical and ab initio LCAO methods.

引用

页码：45 / 52

页数：8

共 20 条

[1] TRANSITION-METAL SILICIDES - ASPECTS OF THE CHEMICAL-BOND AND TRENDS IN THE ELECTRONIC-STRUCTURE
BISI, O
CALANDRA, C
[J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1981, 14 (35): : 5479 - 5494
[2] CHARKIN OP, 1970, STROENIE MOL KVANTOV, P155
[3] COHEN ML, 1989, ELECTRONIC STRUCTURE
[4] MOLECULAR ORBITALS FOR GENERAL POLYATOMIC MOLECULES .1.
CUSACHS, LC
CUSACHS, BB
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1967, 71 (04) : 1060 - &
[5] EVALUATION OF SEMIEMPIRICAL QUANTUM-CHEMICAL METHODS IN SOLID-STATE APPLICATIONS .2. CYCLIC-CLUSTER CALCULATIONS OF SILICON
DEAK, P
SNYDER, LC
[J]. PHYSICAL REVIEW B, 1987, 36 (18): : 9619 - 9627
[6] SPECIAL POINTS OF THE BRILLOUIN-ZONE AND THEIR USE IN THE SOLID-STATE THEORY
EVARESTOV, RA
SMIRNOV, VP
[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 1983, 119 (01): : 9 - 40
[7] ELECTRONIC-STRUCTURE CALCULATIONS FOR YBA2CU3O7 BY THE SELF-CONSISTENT CRYSTALLINE ORBITAL METHOD
FILONOV, AB
BORISENKO, VE
[J]. PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1991, 168 (02): : 467 - 477
[8] GUBANOV VA, 1976, POLUEMPIRICHESKIE ME, P39
[9] SEMICONDUCTOR CHARGE-DENSITIES WITH HARD-CORE AND SOFT-CORE PSEUDOPOTENTIALS
HAMANN, DR
[J]. PHYSICAL REVIEW LETTERS, 1979, 42 (10) : 662 - 665
[10] SELF-CONSISTENT EXTENDED-MUFFIN-TIN ORBITAL ENERGY-BAND METHOD - APPLICATION TO LIC6
KASOWSKI, RV
[J]. PHYSICAL REVIEW B, 1982, 25 (06): : 4189 - 4195

← 1 2 →