Electronic structure and magnetic interactions in Ni-doped β-Ga2O3 from first-principles calculations

Based on first-principles spin-polarized density functional theory calculations, the electronic structures and magnetic interactions of Ni-doped beta-Ga2O3 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. Crown Copyright (C) 2009 Published by Elsevier Ltd. on behalf of Acta Materialia Inc. All rights reserved.