Electronic and magnetic properties of (formula presented) Role of Mn defect bands

(formula presented) and related semiconductors are under intense investigation for the purpose of understanding the ferromagnetism in these materials, pursuing higher (formula presented) and, finally, for realizing semiconductor electronic devices that use both charge and spin. In this work, the electronic and magnetic structures of (formula presented) (formula presented) 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 (formula presented) population inversion is found in the Mn electronic configuration, which results from the strong Mn (formula presented) mixing. The induced As moments are substantial (about (formula presented) per Mn atom, and almost independent of (formula presented)—in accord with a recent observed negative As magnetic circular dichroism signal.