Different origins of the ferromagnetic order in (Ga,Mn)As and (Ga,Mn)N -: art. no. 235209

The mechanism for the ferromagnetic order of (Ga,Mn)As and (Ga,Mn)N is extensively studied over a vast range of Mn concentrations. We calculate the electronic structures of these materials using density functional theory in both the local spin density approximation (LSDA) and the local density approximation (LDA)+U scheme, that we have now implemented in the code SIESTA. For (Ga,Mn)As, the LDA+U approach leads to a hole mediated picture of the ferromagnetism, with an exchange constant Nbeta=-2.8 eV. This is smaller than that obtained with LSDA, which overestimates the exchange coupling between Mn ions and the As p holes. In contrast, the ferromagnetism in wurtzite (Ga,Mn)N is caused by the double-exchange mechanism, since a hole of strong d character is found at the Fermi level in both the LSDA and the LDA+U approaches. In this case the coupling between the Mn ions decays rapidly with the Mn-Mn separation. This suggests a two phases picture of the ferromagnetic order in (Ga, Mn)N, with a robust ferromagnetic phase at large Mn concentration coexisting with a diluted weak ferromagnetic phase.