Ab-initio calculations of the electronic and atomic structure of solids and their surfaces

被引：7

作者：

Drchal, V

Kudrnovsky, J

Turek, I

机构：

[1] ACAD SCI CZECH REPUBL, INST PHYS MAT, CZ-61662 BRNO, CZECH REPUBLIC

[2] VIENNA TECH UNIV, INST TECH ELECTROCHEM, A-1060 VIENNA, AUSTRIA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1996年 / 97卷 / 1-2期

关键词：

D O I：

10.1016/0010-4655(96)00025-2

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We briefly review an ab-initio Green function method for the calculation of the electronic structure of disordered alloys and their surfaces based on the local (spin) density approximation and the all-electron tight-binding linear muffin-tin orbital method. The semi-infinite geometry is incorporated via the surface Green functions and the coherent potential approximation (CPA) is used to treat the alloy disorder. The electronic structure serves as an input for the first-principles studies of the phase stability of metallic alloys and their surfaces, and of interlayer exchange interactions in magnetic multilayers. The numerical methods and algorithms employed in the calculations of this kind are discussed in detail, Stress is laid on the evaluation of their efficiency and reliability.

引用

页码：111 / 123

页数：13

共 50 条

[1] Ab-initio calculations of the electronic and atomic structure of solids and their surfaces
Acad of Sciences of the Czech, Republic, Praha, Czech Republic
Comput Phys Commun, 1-2 (111-123):
[2] Atomic and electronic structure of SiC surfaces from ab-initio calculations
Pollmann, J
Kruger, P
Sabisch, M
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1997, 202 (01): : 421 - 445
[3] Atomic and Electronic Structure of SiC Surface from ab-initio Calculations
Pollmann, J.
Krueger, P.
Sabisch, M.
Physica Status Solidi (B): Basic Research, 202 (01):
[4] AB-INITIO LCAO CALCULATIONS OF ELECTRONIC-STRUCTURE OF SURFACES OF SILICON
MEDNICK, K
LIN, CC
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1974, 19 (10): : 1189 - 1189
[5] AB-INITIO PSEUDOPOTENTIAL CALCULATIONS OF THE ATOMIC AND ELECTRONIC-STRUCTURE OF THE TA(100) AND TA(110) SURFACES
WU, CJ
YANG, LH
KLEPEIS, JE
MAILHIOT, C
PHYSICAL REVIEW B, 1995, 52 (16) : 11784 - 11792
[6] Ab initio calculations of the atomic and electronic structure of diamond (111) surfaces with steps
Kern, G
Hafner, J
PHYSICAL REVIEW B, 1998, 58 (04) : 2161 - 2169
[7] Ab-initio calculations of the electronic structure and properties of titanium carbosulfide
Ramalingam, B
McHenry, ME
Garrison, WM
MacLaren, JM
MATERIALS THEORY, SIMULATIONS, AND PARALLEL ALGORITHMS, 1996, 408 : 563 - 566
[8] AB-INITIO CALCULATIONS FOR ELECTRONIC-STRUCTURE OF CARBAZOLE AND TRINITROFLUORENONE
BATRA, IP
BAGUS, PS
CLEMENTI, E
SEKI, H
THEORETICA CHIMICA ACTA, 1974, 32 (04): : 279 - 293
[9] Ab Initio Calculations of the Atomic and Electronic Structure of SrZrO3 (111) Surfaces
Eglitis, R. I.
FERROELECTRICS, 2012, 436 : 5 - 11
[10] Ab initio calculations of the atomic and electronic structure of clean and hydrogenated diamond (110) surfaces
Kern, G
Hafner, J
PHYSICAL REVIEW B, 1997, 56 (07): : 4203 - 4210

← 1 2 3 4 5 →