Abstract
We use the self-interaction corrected (SIC) local spin-density (LSD) approximation to investigate the groundstate valency configuration of Mn impurities in p-type ZnO. In Zr1-xMnxO, we find the localized Mn2+ configuration to be preferred energetically. When codoping Zr1-xMnxO, with N, we find that four d-states stay localized at the Mn site, while the remaining d-electron charge transfers into the hole states at the top of the valence bands. If the Mn concentration [Mn] is equal to the N concentration [N], this results in a scenario without carriers to mediate long range order. If on the other hand [N] is larger than [Mn], the N impurity band is not entirely filled, and carrier mediated ferromagnetism becomes theoretically possible.
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Petit, L., Schulthess, T.C., Svane, A. et al. Valencies of Mn impurities in ZnO. MRS Online Proceedings Library 825, 29 (2004). https://doi.org/10.1557/PROC-825-G2.9
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DOI: https://doi.org/10.1557/PROC-825-G2.9