Electronic structure, donor and acceptor transitions, and magnetism of 3d impurities in In2O3 and ZnO

3d transition impurities in wide-gap oxides may function as donor/acceptor defects to modify carrier concentrations, and as magnetic elements to induce collective magnetism. Previous first-principles calculations have been crippled by the LDA error, where the occupation of the 3d-induced levels is incorrect due to spurious charge spilling into the misrepresented host conduction band, and have only considered magnetism and carrier doping separately. We employ a band-structure-corrected theory, and present simultaneously the chemical trends for electronic properties, carrier doping, and magnetism along the series of 3d1–3d8 transitionmetal impurities in the representative wide-gap oxide hosts In2O3 and ZnO. We find that most 3d impurities in In2O3 are amphoteric, whereas in ZnO, the early 3d’s Sc, Ti, and V are shallow donors, and only the late 3d’s Co and Ni have acceptor transitions. Long-range ferromagnetic interactions emerge due to partial filling of 3d resonances inside the conduction band and, in general, require electron doping from additional sources.