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Magnetic Properties of Polar ZnO Surfaces from Ab-initio Calculations

Published online by Cambridge University Press:  23 June 2011

Guntram Fischer ,
Nadiezhda Sanchez ,
Waheed A. Adeagbo ,
Martin Lüders ,
Zdzislawa Szotek ,
Walter Temmerman ,
Arthur Ernst ,
Wolfram Hergert  and
M. Carmen Muñoz
Guntram Fischer
Affiliation:
Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle, Germany
Nadiezhda Sanchez
Affiliation:
Instituto de Ciencia de Materiales de Madrid, 28049 Madrid, Spain
Waheed A. Adeagbo
Affiliation:
Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle, Germany
Martin Lüders
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
Zdzislawa Szotek
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
Walter Temmerman
Affiliation:
Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
Arthur Ernst
Affiliation:
Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, 06120 Halle, Germany
Wolfram Hergert
Affiliation:
Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Von-Seckendorff-Platz 1, 06120 Halle, Germany
M. Carmen Muñoz
Affiliation:
Instituto de Ciencia de Materiales de Madrid, 28049 Madrid, Spain
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Abstract

We have studied the effect that applying self-interaction correction (SIC) to oxygen p orbitals has on the magnetic moment formation of three polar ZnO surfaces; all of them being oxygen terminated. For these investigations we have used a multi-code approach. This has allowed us, on the one hand, to relax the surface structure using the pseudopotential code SIESTA. On the other hand, by using the obtained relaxed structures for calculations within the KKR Green’s function formalism, we have been able to apply SIC and use the magnetic force theorem for calculating Heisenberg exchange parameters. The latter contain information about both the strength of the interaction and the interaction mechanism.

Our calculations show that all three surfaces are magnetic. In addition, we find that applying SIC is necessary to correctly describe the top oxygen atom of the (0001)-t and (0001)-h surfaces.

Keywords

Znoxidemagnetic properties
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1370: Symposium YY – Computational Semiconductor Materials Science , 2011 , mrss11-1370-yy07-03
Copyright
Copyright © Materials Research Society 2011

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References

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