Microscopic picture of Co clustering in ZnO
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 12, 125202- p.Article in journal (Refereed) Published
Density functional theory was applied to study the chemical and magnetic interactions between Co atoms doped in ZnO. It was found that the Co impurities tend to form nanoclusters and the interactions between these atoms are antiferromagnetic within the local spin-density approximation (LSDA)+Hubbard U approach. The extracted interatomic exchange parameters agree reasonably well with recent experimental results. We have analyzed and compared the electronic structure obtained using the LSDA and LSDA+U approaches and found that the LSDA+U gives the most reasonable result, highlighting the importance of short-ranged antiferromagnetic interactions due to superexchange.
Place, publisher, year, edition, pages
The American Physical Society , 2009. Vol. 79, no 12, 125202- p.
antiferromagnetic materials, cobalt, density functional theory, II-VI semiconductors, magnetic semiconductors, metal clusters, superexchange interactions, wide band gap semiconductors, zinc compounds
IdentifiersURN: urn:nbn:se:uu:diva-119891DOI: 10.1103/PhysRevB.79.125202ISI: 000264769300047OAI: oai:DiVA.org:uu-119891DiVA: diva2:301210