Electronic structure and magnetic Interactions in M-doped beta-Ga_2O_3 from first-principles calculations

摘要

Based on first-principles spin-polarized density functional theory calculations, the electronic structures and magnetic interactions of Ni-doped beta-Ga_2O_3 are investigated. Calculations predict that the spin-polarized state, with a magnetic moment of about 1.0 or 3.0 mu_B per Ni-dopant when one Ni atom substitutes the octahedral or tetrahedral site, is more favorable in energy than that of non-spin polarized state. Ferromagnetic state, with an ordering temperature above room-temperature, is most stable for the structure in which one Ni substitutes the octahedral site.