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Magnetocrystalline anisotropy of Laves phase Fe2Ta1-xWx from first principles: Effect of 3d-5d hybridization
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. ETH, Mat Theory, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland..ORCID iD: 0000-0002-3326-7786
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 6, 064422Article in journal (Refereed) Published
Abstract [en]

ThemaThe magnetic properties of Fe2Ta and Fe2W in the hexagonal Laves phase are computed using density functional theory in the generalized gradient approximation, with the full potential linearized augmented plane-wave method. The alloy Fe2Ta1−xWx is studied using the virtual crystal approximation to treat disorder, with some comparisons to supercell calculations. Fe2Ta is found to be ferromagnetic with a saturation magnetization of μ0Ms=0.66T while, in contrast to earlier computational work, Fe2W is found to be ferrimagnetic with μ0Ms=0.35T. The transition from the ferri- to the ferromagnetic state occurs for x≤0.1. The magnetocrystalline anisotropy energy (MAE) is calculated to 1.25MJ/m3 for Fe2Ta and 0.87MJ/m3 for Fe2W. The MAE is found to be smaller for all values x in Fe2Ta1−xWx than for the end compounds and it is negative (in-plane anisotropy) for 0.1≤x≤0.9. The MAE is carefully analyzed in terms of the electronic structure. Even though there are weak 5d contributions to the density of states at the Fermi energy in both end compounds, a reciprocal space analysis, using the magnetic force theorem, reveals that the MAE originates mainly from regions of the Brillouin zone with strong 3d−5d hybridization near the Fermi energy. Perturbation theory and its applicability in relation to the MAE is discussed.

Place, publisher, year, edition, pages
2017. Vol. 96, no 6, 064422
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:uu:diva-333757DOI: 10.1103/PhysRevB.96.064422ISI: 000407777900003OAI: oai:DiVA.org:uu-333757DiVA: diva2:1157680
Available from: 2017-11-16 Created: 2017-11-16 Last updated: 2017-11-29Bibliographically approved

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Edström, Alexander

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