Prediction of semiconducting ferromagnetic CrVI6 monolayer

Ning Ning Zhang; Fa Wei Zheng; Shu Jing Li; Xiao Hui Wang; Zhen Guo Fu; Ping Zhang

doi:10.1209/0295-5075/ac4ec9

Prediction of semiconducting ferromagnetic CrVI₆ monolayer

Ning Ning Zhang, Fa Wei Zheng, Shu Jing Li, Xiao Hui Wang, Zhen Guo Fu, Ping Zhang^*

^*Corresponding author for this work

School of Physics

Research output: Contribution to journal › Article › peer-review

Abstract

In this work, the effects of V atoms on the atomic structures, electronic and magnetic properties of monolayer CrI₃ have been investigated and clarified using first-principles calculations and Monte Carlo simulations. We find that the most stable configuration is the evenly mixed CrVI₆ for Cr V_8xI₂₄ by calculating the formation energy. Through substituting one Cr atom with a V atom, the evenly mixed CrVI exhibits a ferromagnetic (FM) semiconducting character with a direct band gap energy of 0.779 eV, a large magnetic anisotropy energy (MAE) of 1.959 meV per magnetic atom and a high Curie temperature up to 88 K.

Original language	English
Article number	46001
Journal	Europhysics Letters
Volume	138
Issue number	4
DOIs	https://doi.org/10.1209/0295-5075/ac4ec9
Publication status	Published - May 2022

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Zhang, N. N., Zheng, F. W., Li, S. J., Wang, X. H., Fu, Z. G., & Zhang, P. (2022). Prediction of semiconducting ferromagnetic CrVI₆ monolayer. Europhysics Letters, 138(4), Article 46001. https://doi.org/10.1209/0295-5075/ac4ec9

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title = "Prediction of semiconducting ferromagnetic CrVI6 monolayer",

abstract = "In this work, the effects of V atoms on the atomic structures, electronic and magnetic properties of monolayer CrI3 have been investigated and clarified using first-principles calculations and Monte Carlo simulations. We find that the most stable configuration is the evenly mixed CrVI6 for Cr V8xI24 by calculating the formation energy. Through substituting one Cr atom with a V atom, the evenly mixed CrVI exhibits a ferromagnetic (FM) semiconducting character with a direct band gap energy of 0.779 eV, a large magnetic anisotropy energy (MAE) of 1.959 meV per magnetic atom and a high Curie temperature up to 88 K.",

author = "Zhang, {Ning Ning} and Zheng, {Fa Wei} and Li, {Shu Jing} and Wang, {Xiao Hui} and Fu, {Zhen Guo} and Ping Zhang",

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doi = "10.1209/0295-5075/ac4ec9",

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AU - Zhang, Ning Ning

AU - Zheng, Fa Wei

AU - Li, Shu Jing

AU - Wang, Xiao Hui

AU - Fu, Zhen Guo

AU - Zhang, Ping

PY - 2022/5

Y1 - 2022/5

N2 - In this work, the effects of V atoms on the atomic structures, electronic and magnetic properties of monolayer CrI3 have been investigated and clarified using first-principles calculations and Monte Carlo simulations. We find that the most stable configuration is the evenly mixed CrVI6 for Cr V8xI24 by calculating the formation energy. Through substituting one Cr atom with a V atom, the evenly mixed CrVI exhibits a ferromagnetic (FM) semiconducting character with a direct band gap energy of 0.779 eV, a large magnetic anisotropy energy (MAE) of 1.959 meV per magnetic atom and a high Curie temperature up to 88 K.

AB - In this work, the effects of V atoms on the atomic structures, electronic and magnetic properties of monolayer CrI3 have been investigated and clarified using first-principles calculations and Monte Carlo simulations. We find that the most stable configuration is the evenly mixed CrVI6 for Cr V8xI24 by calculating the formation energy. Through substituting one Cr atom with a V atom, the evenly mixed CrVI exhibits a ferromagnetic (FM) semiconducting character with a direct band gap energy of 0.779 eV, a large magnetic anisotropy energy (MAE) of 1.959 meV per magnetic atom and a high Curie temperature up to 88 K.

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DO - 10.1209/0295-5075/ac4ec9

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SN - 0295-5075

VL - 138

JO - Europhysics Letters

JF - Europhysics Letters

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Prediction of semiconducting ferromagnetic CrVI₆ monolayer

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