BAND-STRUCTURE AND CLUSTER CALCULATIONS OF FEAL SYSTEMS

被引：18

作者：

MULLER, C ^{[1
]}

SEIFERT, G ^{[1
]}

LAUTENSCHLAGER, G ^{[1
]}

WONN, H ^{[1
]}

ZIESCHE, P ^{[1
]}

MROSAN, E ^{[1
]}

机构：

[1] TECH UNIV DRESDEN,WISSEN BEREICH STRUCT CHEM & RADIOCHEM,SEKT CHEM,DDR-8027 DRESDEN,GER DEM REP

来源：

PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1979年 / 91卷 / 02期

关键词：

D O I：

10.1002/pssb.2220910226

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The electronic band structure and the density of states of the ordered B2‐type intermetallic compound FeAl are compared with the density of states profiles obtained from scattered wave‐Xα‐ calculations for four different clusters of the system FeAl and with results obtained for localized substitutional Fe impurities in an Al host. Comparing band structure calculations and cluster calculations the influence of long range order and short range order on the electronic structure is discussed. Band structure calculation, cluster calculations, and also the calculation of the additional screening charge around localized substitutional Fe impurities in Al give a charge transfer from the Al atoms to the Fe atoms in the system FeAl. Copyright © 1979 WILEY‐VCH Verlag GmbH & Co. KGaA

引用

页码：605 / 613

页数：9

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