Electronic Structure, Donor and Acceptor Transitions, and Magnetism of 3d Impurities in In2O3 and ZnO

Hannes Raebiger, Stephan Lany, Alex Zunger

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104 Scopus Citations


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 3 d1 â€"3 d8 transition-metal impurities in the representative wide-gap oxide hosts In2 O3 and ZnO. We find that most 3d impurities in In2 O3 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.

Original languageAmerican English
Article number165202
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number16
StatePublished - 1 Apr 2009

NREL Publication Number

  • NREL/JA-590-45397


  • basic sciences
  • materials science


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