Abstract
Ab initio study of the electronic and magnetic properties of vanadium-doped and vacancy-defected chalcopyrite semiconductor ZnSnAs2 was carried out using density functional theory within the spin generalized gradient approximation with Hubbard-like correction (SGGA + U). Investigation of magnetic properties shows that adding a transition element contributes to the magnetization of ZnSnAs2. The total energy calculations for a number of supercells show that a ferromagnetic spin ordering is favorable when V replaces Zn. The ferromagnetic alignment in V-doped ZnSnAs2 systems behaves half-metallic state. The presence of a single Zn- or Sn- or As-vacancy affects the ferromagnetism and may even strengthen the magnetization of V-doped ZnSnAs2.
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The authors would like to thank Ph.D. Gurban Eyyubov of the Institute of Physics of ANAS for his technical support.
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Jafarova, V.N., Orudzhev, G.S. A first-principles study of the effect of doping and vacancy defects on the magnetic properties of ZnSnAs2:V. Indian J Phys 96, 2379–2384 (2022). https://doi.org/10.1007/s12648-021-02188-w
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DOI: https://doi.org/10.1007/s12648-021-02188-w