BAND-STRUCTURE OF THIN-FILMS BY LINEAR AUGMENTED-PLANE-WAVE METHOD

被引：100

作者：

JEPSEN, O

MADSEN, J

ANDERSEN, OK

机构：

[1] Nordita

[2] Electrophysics Department, Technical University

来源：

PHYSICAL REVIEW B | 1978年 / 18卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.18.605

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a linear augmented-plane-wave method for solving the band-structure problem in thin crystalline films. The potential is separated into a muffin-tin potential inside the film, a potential depending exclusively on the normal coordinate outside the film, and corrections in both regions. The method is tested on (100) and (111) monolayers of Cu using a standard muffin-tin potential. © 1978 The American Physical Society.

引用

页码：605 / 615

页数：11

共 35 条

[1] ANDERSEN OK, 1977, PHYSICA B & C, V86, P249, DOI 10.1016/0378-4363(77)90303-5
[2] ADVANCES IN THEORY OF ONE-ELECTRON ENERGY-STATES
ANDERSEN, OK
JEPSEN, O
[J]. PHYSICA B & C, 1977, 91 (JUL): : 317 - 328
[3] ELECTRONIC-STRUCTURE OF CHEVREL-PHASE HIGH-CRITICAL-FIELD SUPERCONDUCTORS
ANDERSEN, OK
KLOSE, W
NOHL, H
[J]. PHYSICAL REVIEW B, 1978, 17 (03): : 1209 - 1237
[4] LINEAR METHODS IN BAND THEORY
ANDERSEN, OK
[J]. PHYSICAL REVIEW B, 1975, 12 (08): : 3060 - 3083
[5] MUFFIN-TIN ORBITALS AND MOLECULAR CALCULATIONS - GENERAL FORMALISM
ANDERSEN, OK
WOOLLEY, RG
[J]. MOLECULAR PHYSICS, 1973, 26 (04) : 905 - 927
[6] SELF-CONSISTENT CALCULATION OF WORK FUNCTION, CHARGE-DENSITIES, AND LOCAL DENSITIES OF STATES FOR CU(100)
GAY, JG
SMITH, JR
ARLINGHAUS, FJ
[J]. PHYSICAL REVIEW LETTERS, 1977, 38 (10) : 561 - 564
[7] EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM
GUNNARSSON, O
LUNDQVIST, BI
[J]. PHYSICAL REVIEW B, 1976, 13 (10) : 4274 - 4298
[8] MUFFIN-TIN ORBITALS AND TOTAL ENERGY OF ATOMIC CLUSTERS
GUNNARSSON, O
HARRIS, J
JONES, RO
[J]. PHYSICAL REVIEW B, 1977, 15 (06): : 3027 - 3038
[9] GUNNARSSON O, 1977, J CHEM PHYS, V67, P3970, DOI 10.1063/1.435414
[10] HARRIS J, 1978, J CHEM PHYS

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