Electronic and magnetic properties of Ga1-xMnxAs:: Role of Mn defect bands -: art. no. 035207

Ga1-xMnxAs and related semiconductors are under intense investigation for the purpose of understanding the ferromagnetism in these materials, pursuing higher T-c, and, finally, for realizing semiconductor electronic devices that use both charge and spin. In this work, the electronic and magnetic structures of Ga1-xMnxAs (x=3.125%, 6.25%, 12.5%, 25.0%, 50.0%) are studied by first-principles full-potential linearized augmented plane wave calculations with the generalized-gradient approximation. The ferromagnetic state is lower in energy than the paramagnetic and antiferromagnetic states. It is confirmed that Mn atoms stay magnetic with well localized magnetic moments. The calculated band structure shows that Mn doping also forms defect bands, and makes (Ga,Mn)As p-type conducting by providing holes. Furthermore, an s-d population inversion is found in the Mn electronic configuration, which results from the strong Mn p-d mixing. The induced As moments are substantial (about -0.15 mu (B) per Mn atom, and almost independent of x)-in accord with a recent observed negative As magnetic circular dichroism signal.