Electronic Structure and Ferromagnetic Transition Temperature of Ga1– xMnxAs in the Nonempirical Local Exchange Method

— Density functional theory (DFT) calculations have been used to study the band structure and density of states of a Ga 1 – x Mn x As diluted magnetic semiconductor. It has been shown that some of the Mn 3 d states are hybridized with the valence band at the Fermi level. Magnetic properties have been calculated by a multiscale method using DFT densities of states and exchange integrals calculated for a Mn atom by the Hartree–Fock method. The theoretical ferromagnetic transition temperature T C of Ga 0.9375 Mn 0.0625 As agrees with experimental data. Keywords: spintronic materials, diluted magnetic semiconductor, GaAs, Mn, density functional method, density of states, band structure