Electronic and magnetic properties of monolayer α-RuCl3: a first-principles and Monte Carlo study

Abstract

Recent experiments revealed that monolayer α-RuCl₃ can be obtained by a chemical exfoliation method and exfoliation or restacking of nanosheets can manipulate the magnetic properties of the materials. In this paper, the electronic and magnetic properties of an α-RuCl₃ monolayer are investigated by combining first-principles calculations and Monte Carlo simulations. From first-principles calculations, we found that the spin configuration of FM corresponds to the ground state for α-RuCl₃, however, the other excited zigzag oriented spin configuration has an energy of 5 meV per atom higher than the ground state. The energy band gap is found to be 3 meV using PBE functionals. When the spin–orbit coupling effect is taken into account, the corresponding energy gap is determined to be 57 meV. We also investigate the effect of the Hubbard U energy terms on the electronic band structure of the α-RuCl₃ monolayer and revealed that the band gap increases approximately linearly with increasing U value. Moreover, spin–spin coupling terms (J₁, J₂, and J₃) have been obtained using first-principles calculations. By benefiting from these terms, Monte Carlo simulations with a single site update Metropolis algorithm have been implemented to elucidate the magnetic properties of the considered system. Thermal variations of magnetization, susceptibility and also specific heat curves indicate that monolayer α-RuCl₃ exhibits a phase transition between ordered and disordered phases at the Curie temperature of 14.21 K. We believe that this study can be utilized to improve two-dimensional magnetic materials.