Electronic Structure and Ferromagnetic Transition Temperature of Ga1 – x Mn x As in the Nonempirical Local Exchange Method

Abstract—Density functional theory (DFT) calculations have been used to study the band structure and density of states of a Ga1 – xMnxAs diluted magnetic semiconductor. It has been shown that some of the Mn 3d 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 TC of Ga0.9375Mn0.0625As agrees with experimental data.Keywords:spintronic materials, diluted magnetic semiconductor, GaAs, Mn, density functional method, density of states, band structure