| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Superexchange Interactions and Magnetic Anisotropy in MnPSe$_3$ Monolayer |
| Guangyu Wang1,2†, Ke Yang3,1†, Yaozhenghang Ma1,2, Lu Liu1,2, Di Lu1,2, Yuxuan Zhou1,2, and Hua Wu1,2,4* |
1Laboratory for Computational Physical Sciences (MOE), State Key Laboratory of Surface Physics, and Department of Physics, Fudan University, Shanghai 200433, China
2Shanghai Qi Zhi Institute, Shanghai 200232, China
3College of Science, University of Shanghai for Science and Technology, Shanghai 200093, China
4Collaborative Innovation Center of Advanced Microstructures, Nanjing 210093, China
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| Cite this article: |
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Guangyu Wang, Ke Yang, Yaozhenghang Ma et al 2023 Chin. Phys. Lett. 40 077301 |
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Abstract Two-dimensional van der Waals magnetic materials are of great current interest for their promising applications in spintronics. Using density functional theory calculations in combination with the maximally localized Wannier functions method and the magnetic anisotropy analyses, we study the electronic and magnetic properties of MnPSe$_3$ monolayer. Our results show that it is a charge transfer antiferromagnetic (AF) insulator. For this Mn$^{2+}$ $3d^5$ system, although it seems straightforward to explain the AF ground state using the direct exchange, we find that the nearly 90$^\circ$ Mn–Se–Mn charge transfer type superexchange plays a dominant role in stabilizing the AF ground state. Moreover, our results indicate that, although the shape anisotropy favors an out-of-plane spin orientation, the spin-orbit coupling (SOC) leads to the experimentally observed in-plane spin orientation. We prove that the actual dominant contribution to the magnetic anisotropy comes from the second-order perturbation of the SOC, by analyzing its distribution over the reciprocal space. Using the AF exchange and anisotropy parameters obtained from our calculations, our Monte Carlo simulations give the Néel temperature $T_{\rm N}=47$ K for MnPSe$_3$ monolayer, which agrees with the experimental 40 K. Furthermore, our calculations show that under a uniaxial tensile (compressive) strain, Néel vector would be parallel (perpendicular) to the strain direction, which well reproduces the recent experiments. We also predict that $T_{\rm N}$ would be increased by a compressive strain.
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Received: 06 April 2023
Published: 26 June 2023
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| PACS: |
73.90.+f
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(Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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73.21.-b
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(Electron states and collective excitations in multilayers, quantum wells, mesoscopic, and nanoscale systems)
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31.15.E
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(Density-functional theory)
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