Abstract
We have studied the magnetic and electronic behaviors of CrI3 monolayer under biaxial strain and external electric field using first principle calculation. A magnetic phase transition from ferromagnetic to antiferromagnetic state has been observed under a compressing strain of − 6%. The observed influence of biaxial strain on magnetic anisotropy energy is also surprising. Under zero strain it is as high as 0.74 meV/Cr and increases rapidly with compressing strain reaching a value of 1.53 meV/Cr under a compressing strain of − 6%. Moreover, we observe a switching of magnetic easy axis from off-plane to in-plane direction under a tensile strain of 9%. In addition, the bandgap for spin-up (\({E}_{\mathrm{g}}^{\mathrm{up}})\) from − 10% compressing strain to 10% tensile strain at first increases slowly and exhibits a maximum (~ 0.60 eV) for zero strain. Then it gradually reduces to ~ 0.42 eV for 10% tensile strain. However, the bandgap for spin-down (\({E}_{\mathrm{g}}^{\mathrm{down}})\) increases monotonically within the entire range and reaches maximum (~ 2.02 eV) for 10% tensile strain. On the other hand, external electric field applied along the off-plane direction (i.e., along c direction) induces significant variations in electronic as well as magnetic (especially MAE) behaviors of CrI3 monolayer.
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All data generated or analysed during this study are included in this published article. This manuscript has no associated data or the data will not be deposited. [Authors' comment: We have included all data in the form of graphs or text in the manuscript. There are no additional data to provide.]
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Authors are thankful to Sambhunath College, Labpur, Birbhum, WB, India, for proving necessary computational facilities.
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First author (ALS) has performed analysis and writing of manuscript of this present work. Corresponding author (MAA) has performed all computational calculation using VASP. We also state that both the authors have equal contribution to this work.
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Safi, A.L., Ahmed, M.A. CrI3 monolayer: magnetic and electronic behaviors under biaxial strain and external electric field—a first principle study. Eur. Phys. J. B 95, 57 (2022). https://doi.org/10.1140/epjb/s10051-022-00314-z
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DOI: https://doi.org/10.1140/epjb/s10051-022-00314-z