Strain effects on electronic and magnetic properties of the monolayer α-RuCl3α-RuCl3: A first-principles and Monte Carlo study

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dc.contributor.authorVatansever, Erol
dc.contributor.authorSarikurt, Sevil
dc.contributor.authorKadioglu, Yelda
dc.contributor.authorAktürk, Olcay Üzengi
dc.contributor.authorYüksel, Yusuf
dc.contributor.authorAtaca, Can
dc.contributor.authorAktürk, Ethem
dc.contributor.authorAkıncı, Ümit
dc.date.accessioned2019-03-22T18:49:52Z
dc.date.available2019-03-22T18:49:52Z
dc.date.issued2019-02-28
dc.description.abstractThe 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.en_US
dc.description.sponsorshipThis work was supported by the Scientific and Technological Research Council of Turkey (TUBITAK) under Research Project No. 117F133. Computing resources used in this work were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure), and the National Center for High Performance Computing of Turkey (UHeM) under Grant No. 5004972017.en_US
dc.description.urihttps://aip.scitation.org/doi/abs/10.1063/1.5078713en_US
dc.format.extent14 pagesen_US
dc.genrejournal articlesen_US
dc.identifierdoi:10.13016/m2ua37-rmqc
dc.identifier.citationErol 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/10.1063/1.5078713en_US
dc.identifier.urihttps://doi.org/10.1063/1.5078713
dc.identifier.urihttp://hdl.handle.net/11603/13133
dc.language.isoen_USen_US
dc.publisherAIP Publishingen_US
dc.relation.isAvailableAtThe University of Maryland, Baltimore County (UMBC)
dc.relation.ispartofUMBC Physics Department Collection
dc.relation.ispartofUMBC Faculty Collection
dc.relation.ispartofUMBC Staff Collection
dc.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.
dc.rightsThis 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
dc.rightsAccess to this item will begin on February 28, 2020
dc.subjectα-RuCl₃ monolayeren_US
dc.subjectferromagnetic (FM)en_US
dc.subjectMonte Carlo simulationen_US
dc.titleStrain effects on electronic and magnetic properties of the monolayer α-RuCl3α-RuCl3: A first-principles and Monte Carlo studyen_US
dc.typeTexten_US

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