Magnetic anisotropy energies and metal-insulator transitions in monolayers of $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{RuCl}}_{3}$ and ${\mathrm{OsCl}}_{3}$ on graphene

Magnetic anisotropy energies and metal-insulator transitions in monolayers of $α − {RuCl}_{3}$ and ${OsCl}_{3}$ on graphene

P. H. Souza, D. P. de Andrade Deus, W. H. Brito, and R. H. Miwa

Phys. Rev. B 106, 155118 – Published 10 October 2022

Abstract

Transition metal (TM) trichlorides, with $4 d$ or $5 d$ electrons, are materials at the forefront of recent studies about the interplay of spin-orbit coupling (SOC) and strong Coulomb interactions. Within our first-principles calculations (DFT $+$ $U$ $+$ SOC) we study the effects of graphene on the electronic and magnetic properties of the monolayers (MLs) of $α − {RuCl}_{3}$ and ${OsCl}_{3}$ . Despite the spatially inhomogeneous $n$ -type doping induced by graphene, we show that the occupancy of Ru- $4 d$ $(Os − 5 d)$ bands of MLs of $α − {RuCl}_{3} ({OsCl}_{3})$ can be tuned through external electric fields and allows the control of (i) metal-insulator transitions and (ii) the magnetic easy-axis and anisotropy energies. Our findings point toward the tuning of electronic and magnetic properties of TM trichloride MLs by using graphene and external electronic fields.

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Received 11 March 2022
Revised 10 August 2022
Accepted 26 September 2022

DOI:https://doi.org/10.1103/PhysRevB.106.155118

Physics Subject Headings (PhySH)

First-principles calculations Magnetic anisotropy Metal-insulator transition Spin-orbit coupling

Monolayer films Ordered compounds

Density functional calculations

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

P. H. Souza ^1,*, D. P. de Andrade Deus ^2,†, W. H. Brito ^3,‡, and R. H. Miwa ^1,§

¹Instituto de Física, Universidade Federal de Uberlândia, C.P. 593, 38400-902, Uberlândia, Minas Gerais, Brazil
²Instituto Federal de Educação, Ciência e Tecnologia do Triângulo Mineiro, Uberaba, C. P. 1020, 38064-190, Minas Gerais, Brazil
³Departamento de Física, Universidade Federal de Minas Gerais, C. P. 702, 30123-970, Belo Horizonte, Minas Gerais, Brazil

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Vol. 106, Iss. 15 — 15 October 2022

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Physical Review B

covering condensed matter and materials physics

Magnetic anisotropy energies and metal-insulator transitions in monolayers of $α − {RuCl}_{3}$ and ${OsCl}_{3}$ on graphene

P. H. Souza, D. P. de Andrade Deus, W. H. Brito, and R. H. Miwa

Phys. Rev. B 106, 155118 – Published 10 October 2022

Abstract

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Physical Review B

covering condensed matter and materials physics

Magnetic anisotropy energies and metal-insulator transitions in monolayers of α−RuCl3 and OsCl3 on graphene

P. H. Souza, D. P. de Andrade Deus, W. H. Brito, and R. H. Miwa

Phys. Rev. B 106, 155118 – Published 10 October 2022

Abstract

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Magnetic anisotropy energies and metal-insulator transitions in monolayers of $α − {RuCl}_{3}$ and ${OsCl}_{3}$ on graphene