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Magnetism and band gap narrowing in Cu-doped ZnO
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. (Condensed Matter Theory Grp)
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 94, no 14, 142502- p.Article in journal (Refereed) Published
Abstract [en]

First-principles calculations based on density functional theory are performed to study the magnetic, electronic, and optical properties of ZnO doped with 6.25%, 12.5%, and 18.75% of Cu. The Cu dopants are found spin polarized, and a net magnetic moment of 0.57 mu(B) is found for Cu at a composition of 6.25%. The calculations confirm an appreciable band gap reduction in ZnO in agreement with recent experimental results. The analysis of the partial density of states reveals that ferromagnetism and narrowing of ZnO band gap are due principally to the strong p-d mixing of O and Cu.

Place, publisher, year, edition, pages
2009. Vol. 94, no 14, 142502- p.
Keyword [en]
ab initio calculations, copper, density functional theory, electronic density of states, energy gap, ferromagnetic materials, II-VI semiconductors, magnetic moments, semimagnetic semiconductors, spin polarised transport, wide band gap semiconductors, zinc compounds
National Category
Physical Sciences
URN: urn:nbn:se:uu:diva-129124DOI: 10.1063/1.3112603ISI: 000265083700038OAI: oai:DiVA.org:uu-129124DiVA: diva2:337691
Available from: 2010-08-09 Created: 2010-08-05 Last updated: 2010-08-09Bibliographically approved

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