Calculation of the electronic structure and exchange interaction in the InSb and GaAs semiconductors codoped with Mn and Ni

Abstract

Density functional theory calculations have been used to study the electronic structure of Mn-doped, Ni-doped, and Mn/Ni-codoped InSb and GaAs semiconductors. The ferromagnetic transition energy has been calculated using a multiscale method in which exchange interaction is calculated by the Hartree–Fock exact atomic method and is then included as a Hubbard parameter in calculation of the electronic structure of the material. The present calculation results demonstrate that, in all cases, there is hybridization of the impurity d states with the valence band of the host semiconductor. The contributions of the Ni and Mn dopants are approximately additive.