Prediction of semiconducting ferromagnetic CrVI6 monolayer

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 CrV8xI24...

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Published inEurophysics letters Vol. 138; no. 4; pp. 46001 - 46007
Main Authors Zhang, Ning-Ning, Zheng, Fa-Wei, Li, Shu-Jing, Wang, Xiao-Hui, Fu, Zhen-Guo, Zhang, Ping
Format Journal Article
LanguageEnglish
Published Les Ulis EDP Sciences, IOP Publishing and Società Italiana di Fisica 01.05.2022
IOP Publishing
Subjects
Atomic structure
Curie temperature
Energy gap
Ferromagnetic materials
First principles
Free energy
Heat of formation
Magnetic anisotropy
Magnetic properties
Monolayers
Monte Carlo simulation
Spintronics
Transition metals
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Summary: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 CrV8xI24 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. Our results indicate that CrVI6 monolayer may be a promising material for spintronics applications and substituting Cr with transition metal V atom is a viable strategy in optimizing the performance of CrI3.
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ISSN:0295-5075
1286-4854
DOI:10.1209/0295-5075/ac4ec9