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Room-temperature ferromagnetism and half-metallicity in monolayer orthorhombic CrS2

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Abstract

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 CrS2 phase with an orthorhombic lattice. Our results suggest that it is stable in dynamics, thermodynamics, and mechanics. The ground state of monolayer orthorhombic CrS2 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 half-metallicity 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 CrS2 is an ideal candidate for future spintronics.

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Acknowledgements

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), and the Outstanding Doctoral Student Innovation Project of Xinjiang University (No. XJU2023BS028). This work was carried out in part using computing resources at the High Performance Computing Center of Central South University.

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Authors and Affiliations

  1. School of Physics Science and Technology, and Xinjiang Key Laboratory of Solid-State Physics and Devices, Xinjiang University, Urumqi, 830046, China

    Bocheng Lei  (雷博程), Aolin Li  (李奥林), Wei Xiong  (熊威) & Fangping Ouyang  (欧阳方平)

  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

    Wenzhe Zhou  (周文哲), Yunpeng Wang  (王云鹏), Yu Chen  (陈羽) & Fangping Ouyang  (欧阳方平)

  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

    Bocheng Lei  (雷博程)

  4. Powder Metallurgy Research Institute and State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083, China

    Fangping Ouyang  (欧阳方平)

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  1. Bocheng Lei  (雷博程)
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Correspondence to Aolin Li  (李奥林) or Fangping Ouyang  (欧阳方平).

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Lei, B., Li, A., Zhou, W. et al. Room-temperature ferromagnetism and half-metallicity in monolayer orthorhombic CrS2. Front. Phys. 19, 43200 (2024). https://doi.org/10.1007/s11467-023-1387-y

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