DENSITY FUNCTIONAL-APPROACH TO POINT-DEFECT PROPERTIES OF COPPER-GERMANIUM ALLOYS

被引：5

作者：

GOLLISCH, H ^{[1
]}

机构：

[1] TECH UNIV CLAUSTHAL,SONDERFORSCH BEREICH 126,D-3392 CLAUSTHAL,FED REP GER

来源：

PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1979年 / 96卷 / 01期

关键词：

D O I：

10.1002/pssb.2220960122

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Point defect properties of copper–germanium alloys are studied by using a recently developed method which is based on the density functional formalism. The charge density is approximated by superimposing the charge densities of the respective free atoms. The kinetic energy is obtained from a modified Thomas‐Fermi‐v. Weizsäcker expression. To test the reliability of this method, some properties of the perfect copper lattice and of Cu2 and Ge2 molecules are studied. Results on the formation energy of vacancies and divacancies in copper are presented. Further calculations are concerned with the interaction energy of two Ge atoms embedded in Cu and with the influence of two neighbouring Ge impurities on the formation energy of a vacancy in copper. Copyright © 1979 WILEY‐VCH Verlag GmbH & Co. KGaA

引用

页码：225 / 231

页数：7

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