Electronic structure and magnetism of transition-metal-stabilized YFe sub 12 minus x sub M x intermetallic compounds
- Philips Research Laboratories, Postbox 80000, NL-5600JA Eindhoven (The Netherlands)
Self-consistent {ital ab} {ital initio} band-structure calculations using the augmented-spherical-wave method were performed for the hypothetical compounds YFe{sub 12} and YFe{sub 8}{ital M}{sub 4} ({ital M}=Ti, V, Cr, Mn, Mo, and W) with the ThMn{sub 12} structure, in which the {ital M} atoms occupy the 8(i) crystallographic sites. We found that YFe{sub 12} is a weak ferromagnet: For none of the three Fe sites is the majority-spin 3{ital d} band completely occupied. Using extrapolated experimental lattice parameters, the calculated total magnetization (24.2{mu}{sub {ital B}}/formula-unit) and the calculated moment reduction after replacement of the Fe(i) atoms by an {ital M} atom are in good agreement with experimental data on YFe{sub 12{minus}{ital x{sub M}x}} (1{le}{ital x}{le}3) compounds. The calculated local magnetic moments are compared with the results of neutron-diffraction and Moessbauer-spectroscopy experiments, as well as with the results of band-structure calculations on some structurally related compounds.
- OSTI ID:
- 6787666
- Journal Information:
- Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 41:17; ISSN PRBMD; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360104* -- Metals & Alloys-- Physical Properties
COHERENT SCATTERING
CRYSTAL STRUCTURE
DIFFRACTION
ELECTRONIC STRUCTURE
IRON COMPOUNDS
MAGNETIC PROPERTIES
MAGNETIZATION
MOESSBAUER EFFECT
NEUTRON DIFFRACTION
PHYSICAL PROPERTIES
SCATTERING
TRANSITION ELEMENT COMPOUNDS
YTTRIUM COMPOUNDS