Lattice properties, energy states and optical spectra of MnxGa1-xAs magnetic semiconductors

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. (C) 2013 Elsevier Ltd. All rights reserved.