Entangled origins of the nonmagnetic states of U and Fe atoms in hydrogenated UFeGe

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Entangled origins of the nonmagnetic states of U and Fe atoms in hydrogenated UFeGe

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Entangled origins of the nonmagnetic states of U and Fe atoms in hydrogenated UFeGe

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA21-09766S" target="_blank" >GA21-09766S: Magnetismus a elektronová struktura aktinoidů laděná ionicitou</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Review Materials

ISSN

2475-9953

e-ISSN

—

Svazek periodika

7

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

024414

Kód UT WoS článku

001000911500001

EID výsledku v databázi Scopus

2-s2.0-85149652792