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Modeling of Electronic Properties of Amorphous Oxides
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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2017 (English)In: Encyclopedia of Interfacial Chemistry: Surfaces and Electrochemistry / [ed] K. Wandelt, Elsevier, 2017Chapter in book (Refereed)
Abstract [en]

Amorphous transition metal oxides [aTMOs] are used as multifunctional materials in many technological applications. Adetailed understanding of the electronic density of states is a necessary prerequisite for modeling their functional properties. The electronic properties, however, are structure-dependent making the description of the electronic structure of disordered and amorphous materials challenging. Here we present a scheme based on obtaining atomic model-structures from simulations of experimental X-ray-Absorption spectra, together with first principles electronic structure calculations. This approach provides a self-consistent framework to assess fundamental electronic processes in aTMOs and can be applied to the study of disordered and amorphous materials in general.

Place, publisher, year, edition, pages
Elsevier, 2017.
Series
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
Keyword [en]
Amorphous transition metal oxides; Density functional theory; Density of states; Disordered materials; Electronic structure; Molecular dynamics; Reverse Monte Carlo; X-ray-absorption
National Category
Engineering and Technology Materials Engineering
Research subject
Engineering Science with specialization in Solid State Physics
Identifiers
URN: urn:nbn:se:uu:diva-334827DOI: 10.1016/B978-0-12-409547-2.13836-3ISBN: 978-0-12-409547-2 (electronic)OAI: oai:DiVA.org:uu-334827DiVA: diva2:1160848
Available from: 2017-11-28 Created: 2017-11-28 Last updated: 2017-11-28

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