HUC Academic Repository

Stability, electronic-magnetic, dynamical and optical properties of the Mn3P alloy based on the D03-Type

Abstract

We performed theoretical calculations of the Mn3P alloy based on the D0₃-type. Regarding the electronic and magnetic properties, the compound appears to be a half-metallic (HM) ferrimagnet consisting of an energy gap equal 0.30 eV at the Fermi level Ef with a total magnetic moment of 2.00 μᵦ and a spin polarization (S-P) equal to 100%. The calculations demonstrated that the alloy was mechanically stable. The phonon dynamics of this alloy were dynamically stable due to the absence of imaginary curves. Therefore, the Mn3P alloy is likely to be experimentally simulated. Typical optical characteristics over wide photon energies indicates possible candidate for optical electronic studies