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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts</a><br>

Continuities

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

Publication year

2016

Confidentiality

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

Name of the periodical

Journal of Materials Chemistry C

ISSN

2050-7526

e-ISSN

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Volume of the periodical

4

Issue of the periodical within the volume

13

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

2518-2526

UT code for WoS article

000373011600016

EID of the result in the Scopus database

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