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
收藏
页码：605 / 615
页数：11
相关论文
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 [J].
ANDERSEN, OK ;
JEPSEN, O .
PHYSICA B & C, 1977, 91 (JUL) :317-328
[3]   ELECTRONIC-STRUCTURE OF CHEVREL-PHASE HIGH-CRITICAL-FIELD SUPERCONDUCTORS [J].
ANDERSEN, OK ;
KLOSE, W ;
NOHL, H .
PHYSICAL REVIEW B, 1978, 17 (03) :1209-1237
[4]   LINEAR METHODS IN BAND THEORY [J].
ANDERSEN, OK .
PHYSICAL REVIEW B, 1975, 12 (08) :3060-3083
[5]   MUFFIN-TIN ORBITALS AND MOLECULAR CALCULATIONS - GENERAL FORMALISM [J].
ANDERSEN, OK ;
WOOLLEY, RG .
MOLECULAR PHYSICS, 1973, 26 (04) :905-927
[6]   SELF-CONSISTENT CALCULATION OF WORK FUNCTION, CHARGE-DENSITIES, AND LOCAL DENSITIES OF STATES FOR CU(100) [J].
GAY, JG ;
SMITH, JR ;
ARLINGHAUS, FJ .
PHYSICAL REVIEW LETTERS, 1977, 38 (10) :561-564
[7]   EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM [J].
GUNNARSSON, O ;
LUNDQVIST, BI .
PHYSICAL REVIEW B, 1976, 13 (10) :4274-4298
[8]   MUFFIN-TIN ORBITALS AND TOTAL ENERGY OF ATOMIC CLUSTERS [J].
GUNNARSSON, O ;
HARRIS, J ;
JONES, RO .
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
1234