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Valencies of Mn impurities in ZnO

Published online by Cambridge University Press:  15 March 2011

L. Petit ,
T. C. Schulthess ,
A. Svane ,
W.M. Temmerman  and
Z. Szotek
L. Petit
Affiliation:
Computer Science and Mathematics Division, and Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
T. C. Schulthess
Affiliation:
Computer Science and Mathematics Division, and Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
A. Svane
Affiliation:
Institute of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C, Denmark
W.M. Temmerman
Affiliation:
Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK
Z. Szotek
Affiliation:
Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK
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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 Zn1−xMnxO, we find the localized Mn2+ configuration to be preferred energetically. When codoping Zn1−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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 825: Symposium G – Semiconductor Spintronics , 2004 , G2.9
Copyright
Copyright © Materials Research Society 2004

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