Layer Korringa-Kohn-Rostoker electronic structure code for bulk and interface geometries

Abstract
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.

Title of program: LKKR
Catalogue Id: ABRZ_v1_0

Nature of problem
To calculate electronic and magnetic properties including the density of states, total charge density, total energies and band structures of bulk crystals and planar defects such as stacking faults and grain boundaries.

Versions of this program held in the CPC repository in Mendeley Data
ABRZ_v1_0; LKKR; 10.1016/0010-4655(90)90035-Y

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

本摘要介绍了一款程序，该程序实现了适用于体材料以及具有二维周期性的材料的Koringer-Kohn-Rostoker层理论，用以描述电子结构。通过递归地构建系统的层，程序可以获得单电子格林函数，从而允许研究嵌入在理想宿主材料中的界面区域。该程序能够计算自洽电荷密度和局域态。

程序名称：LKKR
目录编号：ABRZ_v1_0

问题性质：计算包括态密度、总电荷密度、总能量和能带结构在内的体晶体和二维缺陷（如堆垛错位和晶界）的电子和磁学性质。

Mendeley数据中 CPC 仓库中保存的该程序版本：ABRZ_v1_0; LKKR; 10.1016/0010-4655(90)90035-Y

该程序已从贝尔法斯特女王大学（1969-2018年）保存的 CPC 程序库中导入。