Electronic and magnetic properties of the monolayer RuCl$_3$: A first-principles and Monte Carlo study

TL;DR

This study combines first-principles calculations and Monte Carlo simulations to explore the electronic and magnetic properties of monolayer $ ext{RuCl}_3$, revealing its ground state, energy gaps, and phase transition temperature.

Contribution

It provides a comprehensive analysis of monolayer $ ext{RuCl}_3$'s electronic structure and magnetic phase transition using combined computational methods, which is novel.

Findings

Ground state is ferromagnetic with a 3 meV band gap.

Spin-orbit coupling increases the band gap to 57 meV.

Curie temperature is approximately 14.21 K.

Abstract

Recent experiments revealed that monolayer $\alpha$-RuCl$_3$ can be obtain by chemical exfoliation method and exfoliation or restacking of nanosheets can manipulate the magnetic properties of the materials. In this present paper, the electronic and magnetic properties of $\alpha$-RuCl$_3$ monolayer are investigated by combining first-principles calculations and Monte Carlo simulations. From first-principles calculations, we found that the spin configuration FM corresponds to the ground state for $\alpha$-RuCl$_3$, however, the other excited zigzag oriented spin configuration has energy of 5 meV/atom higher than the ground state. Energy band gap has been obtained as $3$ meV using PBE functionals. When spin-orbit coupling effect is taken into account, corresponding energy gap is determined to be as $57$ meV. We also investigate the effect of Hubbard U energy terms on the electronic band structure of $\alpha$-RuCl$_3$ monolayer and revealed band gap increases approximately linear with increasing U value. Moreover, spin-spin coupling terms ($J_1$, $J_2$, $J_3$) have been obtained using first principles calculations. By benefiting from these terms, Monte Carlo simulations with single site update Metropolis algorithm have been implemented to elucidate magnetic properties of the considered system. Thermal variations of magnetization, susceptibility and also specific heat curves indicate that monolayer $\alpha$-RuCl$_3$ exhibits a phase transition between ordered and disordered phases at the Curie temperature $14.21$ K. We believe that this study can be utilized to improve two-dimensional magnet materials.