The first-principles calculation study on the magnetic properties of Mo doped GaSb

摘要

The first-principles calculations based on density functional theory (DFT) were performed to study the electronic structures and magnetic properties of Mo doped GaSb systematically in order to explore a semiconductor with higher Curie temperature (T-C) and intrinsic ferromagnetism. Considering the strong Coulomb interaction among Mo-4d electrons, parameter U = 2eV is used to improve the description of Mo-4d electrons. The studied results indicated that both Mo-Ga and Mo-sb substitutions can induce 3 mu(B) total magnetic moment in the system. The magnetic interactions among Mo(Ga)s and Mo(s)(b)s are all ferromagnetic (FM) in our considered configurations. The FM coupling mechanisms are discussed in this paper. This work would offer a possible method toward high T-C ferromagnetism for the GaSb based materials.