Interplay of spin magnetism, orbital magnetism, and atomic structure in layered van der Waals ferromagnet VI3

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F21%3A10430432" target="_blank" >RIV/00216208:11320/21:10430432 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=nd0kgJBYXn" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=nd0kgJBYXn</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.103.214451" target="_blank" >10.1103/PhysRevB.103.214451</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Interplay of spin magnetism, orbital magnetism, and atomic structure in layered van der Waals ferromagnet VI3

Popis výsledku v původním jazyce

Recently discovered ferromagnetism of the layered van der Waals material VI3 attracts much research attention. Despite substantial progress, in the following important aspects no consensus has been reached: (i) a possible deviation of the easy axis from the normal to the VI3 layers, (ii) a possible inequivalence of the V atoms, (iii) the value of the V magnetic moments. The theoretical works differ in the conclusions on the conduction nature of the system, the value, and the role of the V orbital moments. To the best of our knowledge there are no theoretical works addressing issues (i) and (ii) and only one work dealing with the reduced value of the V moment. By combining the symmetry arguments with density functional theory (DFT) and DFT-PU calculations we have shown that the antidimerization distortion of the crystal structure reported by Son et al. [Phys. Rev. B 99, 041402(R) (2019)] must lead to the deviation of the easy axis from the normal to the VI 3 layers in close correlation with the experimental results. The antidimerization accompanied by breaking the inversion symmetry leads to the inequivalence of the V atoms. Our DFT-PU calculations result in large value -0.8 mu(B) of the V orbital moments of the V atoms leading to reduced total V moment in agreement with a number of experimental results and with the physical picture suggested by Yang et al. [Phys. Rev. B 101, 100102(R) (2020)]. We obtained large intra-atomic noncollinearity of the V spin and orbital moments revealing strong competition between effects coursed by the onsite electron correlation, spin-orbit coupling, and interatomic hybridization since pure intra-atomic effects lead to collinear spin and orbital moments. Our calculations confirm the experimental results of strong magnetoelastic coupling revealing itself in the strong dependence of the magnetic properties on the distortion of the atomic structure.

Název v anglickém jazyce

Interplay of spin magnetism, orbital magnetism, and atomic structure in layered van der Waals ferromagnet VI3

Popis výsledku anglicky

Recently discovered ferromagnetism of the layered van der Waals material VI3 attracts much research attention. Despite substantial progress, in the following important aspects no consensus has been reached: (i) a possible deviation of the easy axis from the normal to the VI3 layers, (ii) a possible inequivalence of the V atoms, (iii) the value of the V magnetic moments. The theoretical works differ in the conclusions on the conduction nature of the system, the value, and the role of the V orbital moments. To the best of our knowledge there are no theoretical works addressing issues (i) and (ii) and only one work dealing with the reduced value of the V moment. By combining the symmetry arguments with density functional theory (DFT) and DFT-PU calculations we have shown that the antidimerization distortion of the crystal structure reported by Son et al. [Phys. Rev. B 99, 041402(R) (2019)] must lead to the deviation of the easy axis from the normal to the VI 3 layers in close correlation with the experimental results. The antidimerization accompanied by breaking the inversion symmetry leads to the inequivalence of the V atoms. Our DFT-PU calculations result in large value -0.8 mu(B) of the V orbital moments of the V atoms leading to reduced total V moment in agreement with a number of experimental results and with the physical picture suggested by Yang et al. [Phys. Rev. B 101, 100102(R) (2020)]. We obtained large intra-atomic noncollinearity of the V spin and orbital moments revealing strong competition between effects coursed by the onsite electron correlation, spin-orbit coupling, and interatomic hybridization since pure intra-atomic effects lead to collinear spin and orbital moments. Our calculations confirm the experimental results of strong magnetoelastic coupling revealing itself in the strong dependence of the magnetic properties on the distortion of the atomic structure.

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/GC19-16389J" target="_blank" >GC19-16389J: Fyzika magnetických vrstevnatých van der Waalsových sloučenin</a><br>

Návaznosti

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

Rok uplatnění

2021

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

103

Číslo periodika v rámci svazku

21

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

214451

Kód UT WoS článku

000668987300003

EID výsledku v databázi Scopus

2-s2.0-85108943114