Abstract
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 -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 transition-metal impurities in the representative wide-gap oxide hosts and ZnO. We find that most impurities in are amphoteric, whereas in ZnO, the early ’s (Sc, Ti, and V) are shallow donors, and only the late ’s (Co and Ni) have acceptor transitions. Long-range ferromagnetic interactions emerge due to partial filling of resonances inside the conduction band and, in general, require electron doping from additional sources.
- Received 16 December 2008
DOI:https://doi.org/10.1103/PhysRevB.79.165202
©2009 American Physical Society