THE INFLUENCE OF THE ATOMIC-SPHERE APPROXIMATION ON THE CALCULATION OF THE VACANCY FORMATION ENERGY OF LI

被引：13

作者：

BEUERLE, T

PAWELLEK, R

ELSASSER, C

FAHNLE, M

机构：

[1] Max-Planck-Inst. fur Metallforschung, Inst. fur Phys., Stuttgart

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1991年 / 3卷 / 12期

关键词：

D O I：

10.1088/0953-8984/3/12/027

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

By comparing the results of a plane-wave pseudopotential calculation and of a tight-binding LMTO calculation in the atomic-sphere approximation (ASA) it is shown that the application of the ASA overestimates the vacancy formation energy of Li by a factor of about 2.

引用

页码：1957 / 1959

页数：3

共 14 条

[1] EXPLICIT, 1ST-PRINCIPLES TIGHT-BINDING THEORY [J].