An ab-initio study of (Mn,Al) doped ZnO including strong correlation effects
2012 (English)In: Physica. E, Low-Dimensional systems and nanostructures, ISSN 1386-9477, E-ISSN 1873-1759, Vol. 44, no 6, 1095-1097 p.Article in journal (Refereed) Published
(Mn,Al)-codoped ZnO has been investigated by means of first-principles calculations using density-functional theory within the generalized-gradient approximation plus on-site Coulomb interaction (GGA + U) to take into the strong correlations on the Mn site. It is found that for several Al-Mn distances, the system shows always an antiferromagnetic behavior. This is explained by the fact that even with the correct electronic structure described with the GGA + U scheme, the extra electron brought by Al is localized in the host conduction band, and therefore does not modify the occupation of the Mn atoms, suggesting that the antiferromagnetic interaction is still dominant.
Place, publisher, year, edition, pages
2012. Vol. 44, no 6, 1095-1097 p.
first-principles, ab-initio, strong correlation, DFT
Research subject Physics with spec. in Atomic, Molecular and Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-160241DOI: 10.1016/j.physe.2010.12.007ISI: 000305104600041OAI: oai:DiVA.org:uu-160241DiVA: diva2:448886
European Materials Research Symposium on Science and Technology of Nanotubes, Nanowires and Graphene (EMRS), Strasbourg, FRANCE, JUN 07-11, 2010