Entangled origins of the nonmagnetic states of U and Fe atoms in hydrogenated UFeGe
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10468609" target="_blank" >RIV/00216208:11320/23:10468609 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=YU0hE6D~h3" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=YU0hE6D~h3</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevMaterials.7.024414" target="_blank" >10.1103/PhysRevMaterials.7.024414</a>
Alternative languages
Result language
angličtina
Original language name
Entangled origins of the nonmagnetic states of U and Fe atoms in hydrogenated UFeGe
Original language description
The experimental ground state of hydrogenated UFeGe (H-UFeGe) is nonmagnetic (NM). This result is not expected since, first, both U and Fe atoms tend to be magnetic in their compounds and, second, the hydrogenation is considered as favorable for magnetism. There are two main scenarios to explain the observation of nonmagnetic U atoms in the U based materials: Pauli paramagnetism of the Stoner type and Kondo-type screening of the atomic 5f moments. We apply the local density approximation (LDA) and LDA+U methods to investigate the origin of the ground state of H-UFeGe. The LDA calculations give in agreement with experiment the NM state as the only self-consistent state. The absence of the magnetic moments of both U and Fe atoms is the result of the U 5f-Fe 3d hybridization. The LDA+U calculations with different U values reveal sensitive competition between NM and magnetic phases. The result of this competition depends nonmonotonously on the value of parameter U. We explain this nonmonotonous behavior by multiorbital nature of the 5f electron contributions to the electron structure of H-UFeGe combined with different responses of different orbitals to the correlation governed by U. Employing constraint calculations we demonstrate that in the magnetic phases the Fe atomic moments can be treated as induced by the U moments. Since the directions of the U and Fe spin moments are opposite, the mechanism of the induction is nontrivial. It includes the spin-projection-dependent charge redistribution and a peculiar influence of the spin polarization on the interatomic hybridization. We compare H-UFeGe with two other materials containing U and Fe atoms and establish important differences.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GA21-09766S" target="_blank" >GA21-09766S: Magnetism and electronic structure of actinides tuned by ionicity</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review Materials
ISSN
2475-9953
e-ISSN
—
Volume of the periodical
7
Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
024414
UT code for WoS article
001000911500001
EID of the result in the Scopus database
2-s2.0-85149652792