Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Polaronic and Mott insulating phase of layered magnetic vanadium trihalide VCl3

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10305 - Fluids and plasma physics (including surface physics)

Projekt

<a href="/cs/project/LM2023072" target="_blank" >LM2023072: Laboratoř fyziky povrchů – Vodíkové technologické centrum</a><br>

Návaznosti

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

Rok uplatnění

2023

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

108

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

045126

Kód UT WoS článku

001062699100003

EID výsledku v databázi Scopus

2-s2.0-85165716860