Complex interplay of magnetic interactions in 5f-electron systems: The case of U2Ni2Sn

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F20%3A10412838" target="_blank" >RIV/00216208:11320/20:10412838 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=upbpJWzy6D" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=upbpJWzy6D</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.101.184433" target="_blank" >10.1103/PhysRevB.101.184433</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Complex interplay of magnetic interactions in 5f-electron systems: The case of U2Ni2Sn

Popis výsledku v původním jazyce

Recent experiments on a single crystal of U2Ni2Sn established a strong uniaxial magnetic anisotropy and an unusual magnetic structure that is antiferromagnetic both inside the U layers and between the layers. We apply fully relativistic first-principles calculations to investigate various magnetic configurations of the system. The calculations confirmed both the character of the magnetic anisotropy and the type of the ground-state magnetic structure. The study of the electron density of states shows that the lowest energy of the ground-state structure is related to the doubling of the magnetic unit cell and corresponding reduction of the Brillouin zone, leading to the formation of the energy gaps in the electronic structure. The mapping of the energies of the magnetic structures on the Heisenberg Hamiltonian of interacting atomic moments leads to a surprising result that only one of the interatomic exchange interactions is antiferromagnetic. We explain how this one antiferromagnetic interaction competing with several ferromagnetic interactions leads to the simultaneous presence of two types of antiferromagnetic behavior. We provide a simple mean-field estimate of the Neel temperature and conclude that short-range magnetic order, neglected on the mean-field level, may play an important role at temperatures around the critical temperature. We demonstrate the existence of self-consistent noncollinear magnetic states that limits the accuracy of treating U2Ni2Sn as a pure Ising magnet. We apply GGA + U method to examine the influence of the Hubbard parameter U on the magnetic moments and energies of the magnetic configurations. An estimation of the influence of the contraction of the lattice on the magnetic properties is reported.

Název v anglickém jazyce

Complex interplay of magnetic interactions in 5f-electron systems: The case of U2Ni2Sn

Popis výsledku anglicky

Recent experiments on a single crystal of U2Ni2Sn established a strong uniaxial magnetic anisotropy and an unusual magnetic structure that is antiferromagnetic both inside the U layers and between the layers. We apply fully relativistic first-principles calculations to investigate various magnetic configurations of the system. The calculations confirmed both the character of the magnetic anisotropy and the type of the ground-state magnetic structure. The study of the electron density of states shows that the lowest energy of the ground-state structure is related to the doubling of the magnetic unit cell and corresponding reduction of the Brillouin zone, leading to the formation of the energy gaps in the electronic structure. The mapping of the energies of the magnetic structures on the Heisenberg Hamiltonian of interacting atomic moments leads to a surprising result that only one of the interatomic exchange interactions is antiferromagnetic. We explain how this one antiferromagnetic interaction competing with several ferromagnetic interactions leads to the simultaneous presence of two types of antiferromagnetic behavior. We provide a simple mean-field estimate of the Neel temperature and conclude that short-range magnetic order, neglected on the mean-field level, may play an important role at temperatures around the critical temperature. We demonstrate the existence of self-consistent noncollinear magnetic states that limits the accuracy of treating U2Ni2Sn as a pure Ising magnet. We apply GGA + U method to examine the influence of the Hubbard parameter U on the magnetic moments and energies of the magnetic configurations. An estimation of the influence of the contraction of the lattice on the magnetic properties is reported.

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/GA18-02344S" target="_blank" >GA18-02344S: Magnetismus a elektronová struktura v systémech na bázi uranu s nábojovým transferem</a><br>

Návaznosti

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

Rok uplatnění

2020

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

—

Svazek periodika

101

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

184433

Kód UT WoS článku

000535860000005

EID výsledku v databázi Scopus

2-s2.0-85090154184