Self-compensation in manganese-doped ferromagnetic semiconductors.

We present a theory of interstitial Mn in Mn-doped ferromagnetic semiconductors. Using density-functional theory, we show that under the nonequilibrium conditions of growth, interstitial Mn is easily formed near the surface by a simple low-energy adsorption pathway. In GaAs, isolated interstitial Mn is an electron donor, each compensating two substitutional Mn acceptors. Within an impurity-band model, partial compensation promotes ferromagnetic order below the metal-insulator transition, with the highest Curie temperature occurring for 0.5 holes per substitutional Mn.