Zero-temperature transition between antiferromagnetic and ferromagnetic states driven by varying chemical composition in hydrogenated U2(Ni1-xFex)2Sn

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F22%3A00566509" target="_blank" >RIV/68378271:_____/22:00566509 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/22:10444758

Výsledek na webu

<a href="https://doi.org/10.1103/PhysRevB.105.134411" target="_blank" >https://doi.org/10.1103/PhysRevB.105.134411</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.105.134411" target="_blank" >10.1103/PhysRevB.105.134411</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Zero-temperature transition between antiferromagnetic and ferromagnetic states driven by varying chemical composition in hydrogenated U2(Ni1-xFex)2Sn

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Zero-temperature transition between antiferromagnetic and ferromagnetic states driven by varying chemical composition in hydrogenated U2(Ni1-xFex)2Sn

Popis výsledku anglicky

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.

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Physical Review B

ISSN

2469-9950

e-ISSN

2469-9969

Svazek periodika

105

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

134411

Kód UT WoS článku

000800751900004

EID výsledku v databázi Scopus

2-s2.0-85129023120