AB-INITIO STUDY OF STRUCTURAL DISTORTION AND ITS INFLUENCE ON THE MAGNETIC-PROPERTIES OF METALLIC DILUTE ALLOYS

Authors
PAPANIKOLAOU N ZELLER R DEDERICHS PH STEFANOU N
Citation
N. Papanikolaou et al., AB-INITIO STUDY OF STRUCTURAL DISTORTION AND ITS INFLUENCE ON THE MAGNETIC-PROPERTIES OF METALLIC DILUTE ALLOYS, Computational materials science, 8(1-2), 1997, pp. 131-135
Citations number
33
Categorie Soggetti
Material Science
Journal title
Computational materials science → ACNP
ISSN journal
09270256
Volume
8
Issue
1-2
Year of publication
1997
Pages
131 - 135
Database
ISI
SICI code
0927-0256(1997)8:1-2<131:ASOSDA>2.0.ZU;2-2
Abstract
We report a systematic study of lattice relaxation effects around 3d a nd 4sp impurities in aluminum, using the full-potential Korringa-Kohn- Rostoker Green function method, Our results for the magnetic propertie s of the impurities seem to resolve the discrepancy between experiment and previous calculations. In addition, the calculated atomic displac ements and total volume changes are in good agreement with the corresp onding experimental data.