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Phonon-modulated x-ray absorption in SrTiO3

The aim of this work is to predict the influence of phonon modulations (Kozina et al. 2019 [1]) on the x-ray absorption near-edge fine structure of the Ti-L2,3-edge (Yamaguchi et al. 1982 [2], Thole et al. 1985 [3], De Groot 1990 [4]) in cubic SrTiO3. Employing Density Functional Theory in combination with Multiplet Ligand Field Theory (Haverkort et al. 2012 [5], Luder et al. 2017 [6]), previous experimental and theoretical data on the octahedrally symmetric structure are reproduced with good agreement. Phonon modulations with a maximum atomic displacement of 5% of the lattice parameter are shown to cause polarization-dependent changes in the x-ray absorption spectra just within reach of experimental resolution. This is suggested to reflect the strong susceptibility of the electronic structure to collective lattice excitations in SrTiO3.

Identiferoai:union.ndltd.org:UPSALLA1/oai:DiVA.org:uu-433734
Date January 2021
CreatorsHoecht, Jonas
PublisherUppsala universitet, Materialteori, University of Heidelberg, Germany
Source SetsDiVA Archive at Upsalla University
LanguageEnglish
Detected LanguageEnglish
TypeStudent thesis, info:eu-repo/semantics/bachelorThesis, text
Formatapplication/pdf
Rightsinfo:eu-repo/semantics/openAccess
RelationFYSAST ; FYSPROJ1208

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