Abstract
We find through density functional theory that the two-dimensional MoTeI monolayer is intrinsically a ferromagnetic semiconductor. The magnetic states of MoTeI monolayer are sensitive and can be significantly changed by biaxial strain. It is fully spin polarized and half-metallic intrinsically or with tensile strain, while becomes antiferromagnetic when over 0.4% compressive strain is applied. After the magnetic phase transition, the semiconducting characteristics are always maintained and little charge transfer is observed. We believe that the magnetic phase transition is attributed to the competition of the direct interaction and indirect superexchange interaction between magnetic centers of Mo atoms. These findings suggest that the MoTeI monolayer can be a potential candidate for spintronics applications.
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