Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10333426" target="_blank" >RIV/00216208:11310/16:10333426 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c6tc00409a" target="_blank" >http://dx.doi.org/10.1039/c6tc00409a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c6tc00409a" target="_blank" >10.1039/c6tc00409a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers

Popis výsledku v původním jazyce

The Dirac half-metallicity (H. Ishizuka et al., Phys. Rev. Lett. 2012, 109, 237207, Li et al. Phys. Rev. B: Condens. Matter Mater. Phys., 2015, 92, 201403(R)) with a gap in one spin channel but a Dirac cone in the other has been proposed and attracted considerable attention. We report these exciting properties for VCl3 and VI3 layered materials based on density functional theory combined with the self-consistently determined Hubbard U approach (DFT+U-scf). Using DFT+U-scf, the stability and electronic and magnetic structures of VCl3 and VI3 monolayers are systematically investigated. The DFT+U-scf shows that VCl3 and VI3 monolayers have intrinsic ferromagnetism and half-metallicity. Remarkably, the VCl3 and VI3 monolayers possess a rather rare half-metallic Dirac point around the Fermi level with just one spin channel. In contrast to the Dirac point in graphene, the Dirac points in VCl3 and VI3 monolayers are mainly due to the V-d electrons and consequently they show a large spin-orbital coupling induced gaps of about 29 meV and 12 meV for VCl3 and VI3 monolayers, respectively. The Monte Carlo simulations based on the Ising model demonstrate that the Curie temperatures of VCl3 and VI3 sheets are only 80 K and 98 K, respectively. However, the Curie temperature can be increased up to room temperature by carrier doping. The feasibility of an exfoliation from VCl3 and VI3 layered bulk phases is confirmed due to the small cleavage energies. Our results greatly broaden the family of potential 2D Dirac materials. The calculated properties of VCl3 and VI3 monolayers show that these materials have great application potential, opening the way towards the development of high-performance electronic devices.

Název v anglickém jazyce

Unusual Dirac half-metallicity with intrinsic ferromagnetism in vanadium trihalide monolayers

Popis výsledku anglicky

The Dirac half-metallicity (H. Ishizuka et al., Phys. Rev. Lett. 2012, 109, 237207, Li et al. Phys. Rev. B: Condens. Matter Mater. Phys., 2015, 92, 201403(R)) with a gap in one spin channel but a Dirac cone in the other has been proposed and attracted considerable attention. We report these exciting properties for VCl3 and VI3 layered materials based on density functional theory combined with the self-consistently determined Hubbard U approach (DFT+U-scf). Using DFT+U-scf, the stability and electronic and magnetic structures of VCl3 and VI3 monolayers are systematically investigated. The DFT+U-scf shows that VCl3 and VI3 monolayers have intrinsic ferromagnetism and half-metallicity. Remarkably, the VCl3 and VI3 monolayers possess a rather rare half-metallic Dirac point around the Fermi level with just one spin channel. In contrast to the Dirac point in graphene, the Dirac points in VCl3 and VI3 monolayers are mainly due to the V-d electrons and consequently they show a large spin-orbital coupling induced gaps of about 29 meV and 12 meV for VCl3 and VI3 monolayers, respectively. The Monte Carlo simulations based on the Ising model demonstrate that the Curie temperatures of VCl3 and VI3 sheets are only 80 K and 98 K, respectively. However, the Curie temperature can be increased up to room temperature by carrier doping. The feasibility of an exfoliation from VCl3 and VI3 layered bulk phases is confirmed due to the small cleavage energies. Our results greatly broaden the family of potential 2D Dirac materials. The calculated properties of VCl3 and VI3 monolayers show that these materials have great application potential, opening the way towards the development of high-performance electronic devices.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Vývoj nových nanoporézních adsorbentů a katalyzátorů</a><br>

Návaznosti

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

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Journal of Materials Chemistry C

ISSN

2050-7526

e-ISSN

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Svazek periodika

4

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

2518-2526

Kód UT WoS článku

000373011600016

EID výsledku v databázi Scopus

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