Room-temperature ferromagnetism and half-metallicity in monolayer orthorhombic CrS<sub>2</sub>

doi:10.1007/s11467-023-1387-y

Front. Phys.

2024, Vol. 19

Issue (4) : 43200 https://doi.org/10.1007/s11467-023-1387-y

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

Bocheng Lei^1,³, Aolin Li¹(

), Wenzhe Zhou², Yunpeng Wang², Wei Xiong¹, Yu Chen², Fangping Ouyang^1,^2,⁴(

)

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

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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.

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

Corresponding Author(s): Aolin Li,Fangping Ouyang

Issue Date: 19 March 2024

Cite this article:

Bocheng Lei,Aolin Li,Wenzhe Zhou, et al. Room-temperature ferromagnetism and half-metallicity in monolayer orthorhombic CrS₂[J]. Front. Phys. , 2024, 19(4): 43200.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-023-1387-y
https://academic.hep.com.cn/fop/EN/Y2024/V19/I4/43200

Fig.1 (a) Top and Side views of a completely relaxed 4 × 4 supercell of ML O-CrS₂. The primitive cell is shown in the red square, the blue (yellow) spheres indicate Cr (S) atoms. (b) Phonon spectrum without obviously imaginary frequencies. (c) Variation of total potential energy E₀ during AIMD simulation at 400 K, and the inset shows the corresponding snapshots of structures at the end of 10 ps.

Tab.1 Lattice constants a and b, MAE (meV) per Cr in different directions against the minimum energy spin orientation, exchange energy ΔE (eV), single-atom magnetic moment M (μ_B) in the FM state.

Fig.2 The electronic structure of ML O-CrS₂ under FM with orange arrows indicating spin-up or spin-down channel.

Fig.3 The magnetic configurations of ML O-CrS₂ within 4 × 4 supercell, as shown in (a) and (b). The blue (yellow) spheres represent the majority spin-up (-down) states. The lattice constants a and b are denoted by gray dashed lines, while the J between the nearest-neighbor Cr atoms is indicated by a red dashed line. (c) The energy variation of the magnetic anisotropy in the XZ plane. (d) The evolution of total magnetization and specific heat of ML O-CrS₂, obtained from MC simulation, with the fitting results are represented by cyan lines.

Fig.4 The properties of ML O-CrS₂ under biaxial strain. (a) The spin-flip gap. (b) The variation curves of J (blue line) and MAE (red line). (c) The atom-resolved MAE. (d) The change of T_C.

Fig.5 The MAE mechanism analysis of ML O-CrS₂. Orbital-resolved MAE of Cr atoms at (a) −5% compressive strain, (b) 0% unstrain, and (c) 5% tensile strain. Projected density of states of Cr atoms’ 3d orbit at (d) −5% compressive strain (e) 0% unstrain, and (f) 5% tensile strain.

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