Strain effects on electronic and magnetic properties of the monolayer α-RuCl3α-RuCl3: A first-principles and Monte Carlo study
Links to Fileshttps://aip.scitation.org/doi/abs/10.1063/1.5078713
MetadataShow full item record
Type of Work14 pages
Citation of Original PublicationErol Vatansever, et.al, Strain effects on electronic and magnetic properties of the monolayer α-RuCl3α-RuCl3: A first-principles and Monte Carlo study, J. Appl. Phys. 125, 083903 (2019); https://doi.org/10.1063/1.5078713
RightsThis item is likely protected under Title 17 of the U.S. Copyright Law. Unless on a Creative Commons license, for uses protected by Copyright Law, contact the copyright holder or the author.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Erol Vatansever, et.al, Strain effects on electronic and magnetic properties of the monolayer α-RuCl3α-RuCl3: A first-principles and Monte Carlo study, J. Appl. Phys. 125, 083903 (2019); https://doi.org/10.1063/1.5078713and may be found at https://aip.scitation.org/doi/abs/10.1063/1.5078713
Access to this item will begin on February 28, 2020
The electronic and magnetic properties of a material can be altered by strain engineering. We elucidate the strain dependence of electronic and magnetic properties in α-RuCl₃ monolayer by varying the biaxial in-plane tensile strain from 1% to 8%. The magnetic ground state of the α-RuCl₃ mono layer evolves from anti ferromagnetic zigzag (AFM-ZZ) configuration to ferromagnetic (FM) under a biaxial in-plane tensile strain higher than 2%. In a strain-free state, the FM configuration has a direct bandgap of 0.54 eV, and the AFM-ZZ configuration has an indirect bandgap of 0.73 eV. The energy bandgap of the α-RuCl₃ monolayer undergoes a change by the variation of the tensile strain. Furthermore, a detailed Monte Carlo simulation has been implemented to investigate the magnetic properties of the considered system for varying values of tensile strain. Temperature dependencies of the thermodynamic quantities of interest as functions of strains display strong evidence supporting the first principles calculations within density functional theory. Our Monte Carlo findings also suggest that the Curie temperature of the α-RuCl₃ monolayer tends to get higher up to 20.11 K with a tensile strain 8%, which means that applying a strain leads to getting a more stable FM ground state. In addition, we find that magneto crystalline anisotropy in the α-RuCl₃ monolayer can be controlled by the applied strain.