LAYER KORRINGA-KOHN-ROSTOKER ELECTRONIC-STRUCTURE CODE FOR BULK AND INTERFACE GEOMETRIES

被引：92

作者：

MACLAREN, JM ^{[1
]}

CRAMPIN, S ^{[1
]}

VVEDENSKY, DD ^{[1
]}

ALBERS, RC ^{[1
]}

PENDRY, JB ^{[1
]}

机构：

[1] UNIV LONDON IMPERIAL COLL SCI & TECHNOL,BLACKETT LAB,LONDON SW7 2BZ,ENGLAND

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1990年 / 60卷 / 03期

关键词：

D O I：

10.1016/0010-4655(90)90035-Y

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A program is presented which implements the layer Koringer-Kohn-Rostoker theory for the electronic structure of both bulk systems and those characterised by two-dimensional periodicity. The one-electron Green function is obtained by recursively assembling the layers of the system, permitting the study of interface regions embedded in otherwise perfect host materials. The program enables the calculation of self-consistent charge densities and localised states. © 1990.

引用

页码：365 / 389

页数：25

共 28 条

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