Journal article
Dennis Franke, M. Lorke, T. Frauenheim, A. L. Rosa
2019
2019
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APA
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Franke, D., Lorke, M., Frauenheim, T., & Rosa, A. L. (2019). GW electronic structure calculations of Co doped ZnO.
Chicago/Turabian
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Franke, Dennis, M. Lorke, T. Frauenheim, and A. L. Rosa. “GW Electronic Structure Calculations of Co Doped ZnO” (2019).
MLA
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Franke, Dennis, et al. GW Electronic Structure Calculations of Co Doped ZnO. 2019.
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@article{dennis2019a,
title = {GW electronic structure calculations of Co doped ZnO},
year = {2019},
author = {Franke, Dennis and Lorke, M. and Frauenheim, T. and Rosa, A. L.}
}
Abstract
Recently the point defect responsible for the emission of cobalt in doped ZnO samples has been indentified [1]. In this work we further extend our investigation to other point defects in Co-doped ZnO. We use density-functional theory and GW calculations to determined the orbital-resolved band structure of cobalt doped zinc oxide (ZnO). We show that mainly O-p and Co-d orbitals take part in the process and confirm that an oxygen interstitial nearby a cobalt atom is a likely defect to occur in ion beam Co-doped ZnO samples. We also rule out that other common point defects in ZnO can be responsible for the observed d-d transition. Finally, we suggest that defect complexes involving oxygen interstitials could be used to promote ferromagnetism in cobalt doped ZnO samples.
