Theoretical study of the ferromagnetism in UNi sub 2
- Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, S-75121 Uppsala (Sweden)
- Commission of the European Communities, European Institute for Transuranium Elements, Postfach 2340, D-7500 Karlsruhe (Germany)
Electronic-structure calculations for the ferromagnet UNi{sub 2} in the hexagonal MgZn{sub 2} structure ({ital C}14) are reported. In this treatment the uranium 5{ital f} electrons are considered as itinerant and are included in the self-consistent local-density calculations on the same footing as the other valence electrons. By adding the spin-orbit interaction and orbital polarization to the Hamiltonian, a substantial cancellation between the spin and orbital moments on the uranium atom is obtained. This is in good qualitative agreement with neutron-scattering experiments and can only be achieved by inclusion of the orbital polarization. From fixed-moment calculations, where the total magnetic moment is chosen to agree with data, a good agreement with the experimental uranium form factor is obtained. We emphasize the contribution of the 6{ital d} electrons to the uranium magnetic form factor for small {ital Q} vectors, which in fact gives rise to a substantial improvement of the agreement with data when compared to an unconstrained fit where only 5{ital f} contributions to the uranium magnetic density are taken into account. The magnetism in UNi{sub 2} is found to be driven by the uranium atoms, in contrast to the related system UFe{sub 2} in which it is caused by the iron atoms.
- OSTI ID:
- 6259830
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 44:17; ISSN 0163-1829; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360104* -- Metals & Alloys-- Physical Properties
ACTINIDE ALLOYS
ALLOYS
COHERENT SCATTERING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
D STATES
DIFFRACTION
ELECTRONIC STRUCTURE
ENERGY LEVELS
F STATES
FERROMAGNETIC MATERIALS
HEXAGONAL LATTICES
IRON ALLOYS
IRON BASE ALLOYS
MAGNETIC MATERIALS
MATERIALS
NEUTRON DIFFRACTION
NICKEL ALLOYS
NICKEL BASE ALLOYS
SCATTERING
URANIUM ALLOYS