Electronic structure of transition metal impurities in p-type ZnO

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dc.creatorPetit, L.
dc.creatorSchulthess, T. C.
dc.creatorSvane, A.
dc.creatorSzotek, Z.
dc.creatorTemmerman, W. M.
dc.creatorJanotti, A.
dc.date2004-10-25
dc.date.accessioned2026-07-07T03:01:40Z
dc.date.available2026-07-07T03:01:40Z
dc.descriptionThe self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the total energy considerations, we find a stable localised TM$^{2+}$ configuration for a TM impurity in ZnO if no additional hole donors are present. Our calculations indicate that the (+/0) donor level is situated in the band gap, as a consequence of which the TM$^{3+}$ becomes more favourable in p-type ZnO, where the Fermi level is positioned at the top of the valence band. When co-doping with N, it emerges that the carrier-mediated ferromagnetism can be realized in the scenario where the N concentration exceeds the TM impurity concentration. If TM and N concentrations are equal, the shallow acceptor levels introduced by N are fully compensated by delocalised TM d-electrons.
dc.description11 pages, 2 figures and 1 table
dc.identifierhttps://arxiv.org/abs/cond-mat/0410628
dc.identifierhttp://arxiv.org/abs/cond-mat/0410628
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/25133
dc.subjectStrongly Correlated Electrons
dc.titleElectronic structure of transition metal impurities in p-type ZnO
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