TiFe{sub 1{minus}x}Co{sub x} alloys and the influence of antistructural atoms
Journal Article
·
· Physical Review, B: Condensed Matter
- Electronic Structure of Materials, Research Institute of Materials, Toernooiveld 1, 6525 ED, Nijmegen (The Netherlands)
Ferromagnetism in TiFe{sub 1{minus}x}Co{sub x} alloys is investigated first by using the virtual-crystal approximation in the augmented spherical wave method and then, to investigate the role of antistructural atoms and to go beyond the virtual-crystal approximation, supercell calculations are used. The itinerant picture suffices to explain ferromagnetism in these alloys, but antistructural atoms play a role as well, which can be better described by the localized moment picture. We find both a rigid band shift and shifts in spectral weight to be responsible for the magnetic moment, which, in the case of Fe-rich alloys, results in the occurrence of covalent magnetism. The antistructural Fe atom has a magnetic moment (1.71{mu}{sub B}) close to the experimental value (1.59{mu}{sub B}), and our results show a considerable magnetic moment for antistructural Co (0.65{mu}{sub B}) as well. {copyright} {ital 1997} {ital The American Physical Society}
- OSTI ID:
- 530211
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 24 Vol. 55; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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