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Electronic transitions induced by short-range structural order in amorphous TiO2
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.ORCID iD: 0000-0002-8279-5163
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2016 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 94, no 16, 165129Article in journal (Refereed) Published
Abstract [en]

Several promising applications of amorphous titanium dioxide, aTiO2, have appeared recently, but thecorrelation between electronic properties and atomic short-range structural order is poorly understood. Herein weshow that structural disorder yields local undercoordinated TiOx units which influence electronic hybridization ofTi-[4p] andTi-[3d] orbitals with a lowcrystal-field splitting [E(eg)-E(t2g) = 2.4 ± 0.3 eV]. The short-range orderand electronic properties of aTiO2 thin-film oxides are described through an integrated approach based on x-rayabsorptionexperiments and ab initio computational simulations where the energy splitting of the electronic levelsin the Ti-[4p-3d]manifold are analyzed. Structural disorder provides enough p-d orbitalmixing for the hybridizedelectronic transitions from the Ti-[1s] core level into the [Ti-t2g] and [Ti-eg] bands [1s → 4p-3d excitations],to be allowed. This yields an intense pre-edge structure in the Ti K-edge x-ray-absorption near-edge structurespectrum of aTiO2, which is consistent with the projected density of states on the photoabsorbing Ti atoms.

Place, publisher, year, edition, pages
2016. Vol. 94, no 16, 165129
National Category
Condensed Matter Physics Engineering and Technology
Research subject
Engineering Science with specialization in Solid State Physics
Identifiers
URN: urn:nbn:se:uu:diva-307422DOI: 10.1103/PhysRevB.94.165129ISI: 000385628600004OAI: oai:DiVA.org:uu-307422DiVA: diva2:1046924
Funder
Swedish Research Council, I811Knut and Alice Wallenberg Foundation
Available from: 2016-11-15 Created: 2016-11-15 Last updated: 2016-11-30Bibliographically approved

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Triana, CarlosAraujo, Carlos MoysesAhuja, RajeevNiklasson, Gunnar A.Edvinsson, Tomas
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