Computational prediction of the spin-polarized semiconductor equiatomic quaternary Heusler compound MnVZrP as a spin-filter

In this work, a new equiatomic quaternary Heusler (EQH) compound, MnVZrP, is predicted using first principles calculations. Simulations show the good stability of the material, suggesting experimental realization. Results show that MnVZrP is a magnetic semiconductor material, exhibiting semiconductor characteristics in both spin channels, however, with strong spin-polarization. Electronic band gaps of 0.97 and 0.47 eV are obtained in the spin-up and spin-dn states, respectively. Mainly the d-d coupling regulates the electronic band structure around the Fermi level. Strain effects on the electronic properties of the proposed compound are also investigated. Simulations give the total magnetic moment of 3 μ B satisfying the Slate-Pauling rule. The main magnetic contributions are given by the Mn and V constituents. The results presented here suggest the promising applicability of EQH MnVZrP as a spin-filter. Additionally, the elastic property calculations indicate the mechanical stability and elastic anisotropy. The work may be useful in the magnetic Heusler alloys field, introducing a new member to the small group of magnetic semiconductor EQH compounds for spin-filter applications. Mechanism of d-d interactions and d-electron distributions in the equiatomic quaternary Heusler compound MnVZrP.