Curie temperatures of dilute magnetic semiconductors from LDA+U electronic structure calculations

The magnetic properties of dilute magnetic semiconductors (DMS) are calculated by using the local density approximation + U(LDA + U) method. In the LDA + U, occupied d-states in (Ga, Mn)As are predicted at lower energy than in the LDA and p-d exchange interaction explains calculated concentration dependence of Curie temperature very well. In (Ga, Mn)N, unoccupied d states are predicted at higher energy by LIDA + U, resulting in higher Curie temperatures than in LDA at high concentrations due to the suppression of the anti-ferromagnetic super-exchange interaction. (c) 2006 Elsevier B.V. All rights reserved.