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

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.

Graphical abstract

Keywords

orthorhombic CrS₂ / Curie temperature / magnetic anisotropy energy / biaxial strain / first-principles calculations

References

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Declarations

The authors declare that they have no competing interests and there are no conflicts.

Data availability statement

All data that support the findings of this study are included within the article (and any supplementary materials).

Electronic supplementary materials

The online version contains supplementary material available at https://doi.org/10.1007/s11467-023-1387-y and https://journal.hep.com.cn/fop/EN/10.1007/s11467-023-1387-y.

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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