Schuster, Cosima B.
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/561893
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AbstractBased on XRD data testifying that the M ions occupy substitutional sites, transmittance measurement are discussed in comparison to electronic structure calculations for M-doped Al2O3 with M = V, Mn, and Cr. The M 3d states are found approximatively 2 eV above the top of the host valence band. The fundamental band gap of Al2O3 is further reduced in the V and Mn cases due to a splitting of the narrow band at the Fermi energy. Nevertheless the measured transmittance in the visible range remains high in all three cases. © 2011 Elsevier B.V. All rights reserved.
CitationCasas-Cabanas, M., Frésard, M., Lüders, U., Frésard, R., Schuster, C., & Schwingenschlögl, U. (2011). Narrow in-gap states in doped. Chemical Physics Letters, 515(1-3), 29–31. doi:10.1016/j.cplett.2011.09.001
SponsorsWe thank S. Boudin for the help with the transmittance measurements, and W. Prellier for insightful discussions. M.C.C., M.F., U.L., and R.F. gratefully acknowledge the Region Basse-Normandie and the Ministere de la Recherche for financial support. C.S. thanks the Deutsche Forschungsgemeinschaft for financial support (TRR 80).
JournalChemical Physics Letters