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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - 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.)

Project

<a href="/en/project/GC19-16389J" target="_blank" >GC19-16389J: Physics of the magnetic layered van der Waals materials</a><br>

Continuities

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

Publication year

2021

Confidentiality

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

Name of the periodical

Physical Review B

ISSN

2469-9950

e-ISSN

—

Volume of the periodical

103

Issue of the periodical within the volume

21

Country of publishing house

US - UNITED STATES

Number of pages

12

Pages from-to

214451

UT code for WoS article

000668987300003

EID of the result in the Scopus database

2-s2.0-85108943114