Zero-temperature transition between antiferromagnetic and ferromagnetic states driven by varying chemical composition in hydrogenated U.sub.2./sub.(Ni.sub.1-x./sub.Fe.sub.x./sub.).sub.2./sub.Sn

0566509 - FZÚ 2023 RIV US eng J - Článek v odborném periodiku
Sandratskii, Leonid M. - Havela, L.
Zero-temperature transition between antiferromagnetic and ferromagnetic states driven by varying chemical composition in hydrogenated U₂(Ni_1-xFe_x)₂Sn.
Physical Review B. Roč. 105, č. 13 (2022), č. článku 134411. ISSN 2469-9950. E-ISSN 2469-9969
Grant CEP: GA ČR(CZ) GA21-09766S
Institucionální podpora: RVO:68378271
Klíčová slova: magnetic order * magnetic phase transitions * electronic structure * uranium
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 3.7, rok: 2022
Způsob publikování: Omezený přístup
https://doi.org/10.1103/PhysRevB.105.134411

This paper suggests an explanation why the material that is intermediate between antiferromagnet U2Ni2Sn and Pauli paramagnet U2Fe2Sn turns in the hydrogenated form to the ferromagnetic state. Our theoretical study is based on density functional theory (DFT) and DFT+U calculations. We show that U2Ni2Sn has well-defined U atomic moments and can be mapped on the Heisenberg-type Hamiltonian. In U2Fe2Sn, strong 5f−3d hybridization leads to both the Pauli paramagnetism for the equilibrium lattice and the simultaneous appearance of comparable in value U and Fe spin moments for larger lattice parameters. The presence of the Fe moments is shown to be essential for the magnetism of U2Fe2Sn, which imposes strong constraint on the magnetic structure of the U sublattice requesting it to be ferromagnetic.
Trvalý link: https://hdl.handle.net/11104/0337832