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Magnetocrystalline anisotropy of Laves phase Fe2Ta1−xWx from first principles - the effect of 3d-5d hybridisation
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-3326-7786
(English)Manuscript (preprint) (Other academic)
Abstract [en]

The magnetic properties of Fe2Ta and Fe2W in the hexagonal Laves phase are computed using density functional theory in the generalised gradient approximation, with the full potential linearised augmented plane wave method. The alloy Fe2Ta1-xWx is studied using the virtual crystal approximation to treat disorder. Fe2W is found to be ferrimagnetic with a saturation magnetisation of µ0Ms = 0.35 T, while Fe2Ta is ferromagnetic with µ0Ms = 0.66. The transition from the ferri- to the ferromagnetic state occurs for x ≤ 0.1. The magnetocrystalline anisotropy energy (MAE) is calculated to 1.25 MJ/m3 for Fe2Ta and 0.87 MJ/m3 for Fe2W. It is found to be smaller for all values x in Fe2Ta1-xWx. The MAE is carefully analysed in terms of the electronic structure and discussed with respect to 3d-5d hybridisation.

Keyword [en]
Magnetism, magnetic anisotropy, DFT, alloys
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
URN: urn:nbn:se:uu:diva-304665OAI: oai:DiVA.org:uu-304665DiVA: diva2:1033473
Available from: 2016-10-07 Created: 2016-10-07 Last updated: 2016-10-07
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