Abstract
•Spin-polarized valence band investigation on MnxGa1−xAs.•Spin-polarized hole transport in the ordered ferromagnetic phase of MnxGa1−xAs.•Optical spectra of MnxGa1−xAs.•Wu–Cohen exchange–correlation potential with the GGA approach.•Modified Becke–Johnson exchange potential with the GGA approach.
We present first-principles calculations based on the density functional theory for the electronic structure of the magnetic semiconductor MnxGa1−xAs with an experimentally realistic Mn contents. To calculate the electronic exchange and correlation energies, we use in this study the generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof and the GGA of Wu–Cohen. In addition, to calculate band structure with high accuracy we used modified Becke–Johnson exchange potential with the GGA approach. We find that the material system of interest possesses a spin-polarized valence band that could support ideal spin-polarized hole transport. We further find that sp-d hybridization plays a key role in the optical properties of MnxGa1−xAs. We therefore believe these results will be useful for spintronics applications.