Temperature-induced changes in the magnetism of Laves phase rare-earth-iron intermetallics by ab initio calculations

0562539 - FZÚ 2023 RIV US eng J - Journal Article
Šipr, Ondřej - Mankovsky, S. - Vackář, Jiří - Ebert, H. - Marmodoro, Alberto
Temperature-induced changes in the magnetism of Laves phase rare-earth-iron intermetallics by ab initio calculations.
Physical Review B. Roč. 106, č. 14 (2022), č. článku 144416. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GA20-18725S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : first-principles calculations * magnetism * spin-orbit coupling * thermal properties * coherent potential approximation * Korringa-Kohn-Rostoker method
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.106.144416

Laves RFe2 compounds, where R is a rare earth, exhibit technologically relevant properties associated with the interplay between their lattice geometry and magnetism. We apply ab initio calculations to explore how magnetic properties of Fe in RFe2 systems vary with temperature. We found that the ratio between the orbital magnetic moment μorb and the spin magnetic moment μspin increases with increasing temperature for YFe2, GdFe2, TbFe2, DyFe2, and HoFe2. This increase is significant and it should be experimentally observable by means of x-ray magnetic circular dichroism. We conjecture that the predicted increase of the μorb/μspin ratio with temperature is linked to the reduction of hybridization between same-spin-channel states of atoms with fluctuating magnetic moments and to the associated increase of their atomic-like character.
Permanent Link: https://hdl.handle.net/11104/0334851