<div class="csl-bib-body">
<div class="csl-entry">Winder, M. (2018). <i>Numerical simulation of core-level spectroscopies</i> [Diploma Thesis, Technische Universität Wien]. reposiTUm. https://doi.org/10.34726/hss.2018.49602</div>
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dc.identifier.uri
https://doi.org/10.34726/hss.2018.49602
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/7668
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dc.description.abstract
Core-level X-ray spectroscopies are widely used for investigating electronic structures of transition metal (TM) compounds. In core-level spectroscopies an incident photon excites a core electron where the created core hole acts as a positive test charge. The electronic properties can be determined by core-level spectra, influenced by the reaction of the system to the core hole. For the investigation of TM compounds different kinds of core-level X-ray spectroscopies are available. X-ray photoemission spectroscopy (XPS) provides photoelectron spectra, whereas X-ray absorption spectroscopy (XAS) provides absorption spectra due to the excitation of core electrons to valence states. Resonant inelastic X-ray scattering (RIXS) is a second-order optical process where the incident photon gets absorbed, such as in XAS, but the spectra are generated by relaxation processes. We present within this thesis a computational study of Cu L-edge RIXS for LaCuO3 and NaCuO2 which are two typical high-valence transition-metal oxides. Basis of the approach is a theoretical framework based on the local-density approximation and dynamical mean-field theory (LDA+DMFT) which is applied on the Anderson impurity model (AIM) to calculate spectral functions of various core-level X-ray spectroscopies. Recent experiments revealed unusual coexistence of bound and continuum excitations in the L-edge RIXS spectra where the underlying physics is still a challenging part of research. This study is motivated by these experiments and we analyze in detail the behavior of the fluorescence-like (FL) feature and show how it is connected to the details of the electronic and crystal structure. On the studied compounds we demonstrate how material details determine whether the electron-hole continuum can be excited in the L-edge RIXS process.
en
dc.language
English
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dc.language.iso
en
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dc.rights.uri
http://rightsstatements.org/vocab/InC/1.0/
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dc.subject
core-level spectroscopy
de
dc.subject
Anderson impurity model
de
dc.subject
dynamical mean-field theory
de
dc.subject
transition metal oxides
de
dc.subject
core-level spectroscopy
en
dc.subject
Anderson impurity model
en
dc.subject
dynamical mean-field theory
en
dc.subject
transition metal oxides
en
dc.title
Numerical simulation of core-level spectroscopies
en
dc.type
Thesis
en
dc.type
Hochschulschrift
de
dc.rights.license
In Copyright
en
dc.rights.license
Urheberrechtsschutz
de
dc.identifier.doi
10.34726/hss.2018.49602
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dc.contributor.affiliation
TU Wien, Österreich
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dc.rights.holder
Mathias Winder
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dc.publisher.place
Wien
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tuw.version
vor
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tuw.thesisinformation
Technische Universität Wien
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dc.contributor.assistant
Hariki, Atsushi
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tuw.publication.orgunit
E138 - Institut für Festkörperphysik
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dc.type.qualificationlevel
Diploma
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dc.identifier.libraryid
AC15105549
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dc.description.numberOfPages
58
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dc.identifier.urn
urn:nbn:at:at-ubtuw:1-114377
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dc.thesistype
Diplomarbeit
de
dc.thesistype
Diploma Thesis
en
dc.rights.identifier
In Copyright
en
dc.rights.identifier
Urheberrechtsschutz
de
tuw.advisor.staffStatus
staff
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tuw.assistant.staffStatus
staff
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item.openaccessfulltext
Open Access
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item.openairecristype
http://purl.org/coar/resource_type/c_bdcc
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item.grantfulltext
open
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item.mimetype
application/pdf
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item.languageiso639-1
en
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item.openairetype
master thesis
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item.fulltext
with Fulltext
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item.cerifentitytype
Publications
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crisitem.author.dept
E138-02 - Forschungsbereich Correlations: Theory and Experiments