Room-temperature ferromagnetism and half-metallicity in monolayer orthorhombic CrS_(2)  

作　　者：雷博程 李奥林 周文哲 王云鹏 熊威 陈羽 欧阳方平 Bocheng Lei;Aolin Li;Wenzhe Zhou;Yunpeng Wang;Wei Xiong;Yu Chen;Fangping Ouyang(School of Physics Science and Technology,and Xinjiang Key Laboratory of Solid-State Physics and Devices,Xinjiang University,Urumqi 830046,China;School of Physics,and Hunan Key Laboratory for Super-Microstructure and Ultrafast Process,and Hunan Key Laboratory of Nanophotonics and Devices,Central South University,Changsha 410083,China;School of Physics Science and Technology,and Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,Yili Normal University,Yining 835000,China;Powder Metallurgy Research Institute and State Key Laboratory of Powder Metallurgy,Central South University,Changsha 410083,China)

机构地区：[1]School of Physics Science and Technology,and Xinjiang Key Laboratory of Solid-State Physics and Devices,Xinjiang University,Urumqi 830046,China [2]School of Physics,and Hunan Key Laboratory for Super-Microstructure and Ultrafast Process,and Hunan Key Laboratory of Nanophotonics and Devices,Central South University,Changsha 410083,China [3]School of Physics Science and Technology,and Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,Yili Normal University,Yining 835000,China [4]Powder Metallurgy Research Institute and State Key Laboratory of Powder Metallurgy,Central South University,Changsha 410083,China

出　　处：《Frontiers of physics》2024年第4期137-146,共10页物理学前沿（英文版）

基　　金：This work was financially supported by the Key Project of the Natural Science Program of Xinjiang Uygur Autonomous Region(Grant No.2013D01D03);the National Natural Science Foundation of China(Grant Nos.52073308 and 12004439);the Central South University Research Fund for Sheng Hua Scholars(Grant No.502033019);Hunan Provincial Innovation Foundation for Postgraduate(Grant No.CX20190107);the State Key Laboratory of Powder Metallurgy at Central South University,the Fundamental Research Funds for the Central Universities of Central South University,the Tianchi-Talent Project for Young Doctors of Xinjiang Uygur Autonomous Region(No.51052300570);the National Science Foundation of Hunan Province(No.2021JJ30864);the Key Project of the Natural Science Program of Xinjiang Uygur Autonomous Region(Grant No.2023D01D03);the Outstanding Doctoral Student Innovation Project of Xinjiang University(No.XJU2023BS028).

摘　　要：Two-dimensional materials with high-temperature ferromagnetism and half-metallicity have the latest applications in spintronic devices.Based on first-principles calculations,we have investigated a novel two-dimensional CrS_(2) phase with an orthorhombic lattice.Our results suggest that it is stable in dynamics,thermodynamics,and mechanics.The ground state of monolayer orthorhombic CrS_(2) is both ferromagnetic and half-metallic,with a high Curie temperature of 895 K and a large spin-flipping gap on values of 0.804 eV.This room-temperature ferromagnetism and halfmetallicity can maintain stability against a strong biaxial strain ranging from–5%to 5%.Meanwhile,increasing strain can significantly maintain the out-of-plane magnetic anisotropy.A density of states analysis,together with the orbital-resolved magnetic anisotropy energy,has revealed that the strain-enhanced MAE is highly related to the 3d-orbital splitting of Cr atoms.Our results suggest the monolayer orthorhombic CrS_(2) is an ideal candidate for future spintronics.

关 键 词：orthorhombic CrS_(2) Curie temperature magnetic anisotropy energy biaxial strain first-principles calculations 

分 类 号：O48[理学—固体物理]