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Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10476005" target="_blank" >RIV/00216208:11320/23:10476005 - isvavai.cz</a>

  • Result on the web

    <a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=izrqT6O0uY" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=izrqT6O0uY</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1103/PhysRevB.108.045126" target="_blank" >10.1103/PhysRevB.108.045126</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3

  • Original language description

    Two-dimensional (2D) van der Waals (vdW) magnetic 3d-transition metal trihalides are a new class of functional materials showing exotic physical properties useful for spintronic and memory storage applications. In this article, we report the synthesis and electromagnetic characterization of single-crystalline vanadium trichloride, VCl3, a novel 2D layered vdW Mott insulator, which has a rhombohedral structure (R3, No. 148) at room temperature. VCl3 undergoes a structural phase transition at 103 K and a subsequent antiferromagnetic transition at 21.8 K. Combining core levels and valence bands x-ray photoemission spectroscopy (XPS) with first-principles density functional theory (DFT) calculations, we demonstrate the Mott Hubbard insulating nature of VCl3 and the existence of electron small 2D magnetic polarons localized on V atom sites by V-Cl bond relaxation. The polarons strongly affect the electromagnetic properties of VCl3 promoting the occupation of dispersion-less spin-polarized V-3d a1g states and band inversion with e&apos;g states. Within the polaronic scenario, it is possible to reconcile different experimental evidences on vanadium trihalides, suggesting that also VI3 hosts polarons. Our results highlight the complex physical behavior of this class of crystals determined by charge trapping, lattice distortions, correlation effects, mixed valence states, and magnetic states.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10305 - Fluids and plasma physics (including surface physics)

Result continuities

  • Project

    <a href="/en/project/LM2023072" target="_blank" >LM2023072: Surface Physics Laboratory – Hydrogen Technology Centre</a><br>

  • Continuities

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

Others

  • Publication year

    2023

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Physical Review B

  • ISSN

    2469-9950

  • e-ISSN

    2469-9969

  • Volume of the periodical

    108

  • Issue of the periodical within the volume

    4

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    7

  • Pages from-to

    045126

  • UT code for WoS article

    001062699100003

  • EID of the result in the Scopus database

    2-s2.0-85165716860