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arXiv · 2002.07104

Structural, electronic, and magnetic properties of Vanadium-based Janus dichalcogenide monolayers: A first-principles study

Dibyendu Dey·Antia S. Botana
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Abstract

The structural, electronic, and magnetic properties of VSSe, VSeTe, VSTe monolayers in both 2H and 1T phases are investigated via first-principles calculations. The 2H phase is energetically favorable in VSSe and VSeTe, whereas the 1T phase is lower in energy in VSTe. For V-based Janus monolayers in the 2H phase, calculations of the magnetic anisotropy show an easy-plane for the magnetic moment. As such, they should not exhibit a ferromagnetic phase transition, but instead, a Berezinskii-Kosterlitz-Thouless (BKT) transition. A classical XY model with nearest-neighbor coupling estimates critical temperatures (T$_{BKT}$) ranging from 106 K for VSSe to 46 K for VSTe.

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Dibyendu Dey, Antia S. Botana. 2020-02-17. Structural, electronic, and magnetic properties of Vanadium-based Janus dichalcogenide monolayers: A first-principles study. https://doi.org/10.1103/physrevmaterials.4.074002

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