First Principal Study for Concentration Profile of Mn Doped ZnSnAs2
Keywords:
Supercell, Degenerate Semiconductor, Band Gap, FerromagnetismAbstract
We report a detailed first principal spin-polarized density functional calculation for an electronic profile of Mn-doped ZnSnAs2 by using full potential linearized augmented plane wave (FP-LAPW) and Tran-Blaha’s modified Becke-Johnson (TB-mBJ) functional approach. Mn doping in ZnSnAs2 takes at Sn site and induces large magnetic moment. Mn replaces Sn by using a selective Mn doping mechanism which is fourth nearest neighbouring Sn Sites. Where Mn shows a 3d transition metal element with an oxidation state +4. We find the half-metallic and high-spin ferromagnetic state in Mn-doped ZnSnAs2 and it may be highly useful for spintronics applications. We also observed with increasing Mn concentration in ZnSnAs2, bandgap increases in one magnetic state (down spin) with an average rate of 0.07 eV per percentage concentration of Mn while the magnetic momentum of the unit cell remains unchanged.
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