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Defect structure and optical properties of alkaline-earth fluorides

I present and discuss the results of calculations ofelectronic structures of perfect and defective CaF2 and BaF2 crystals. These are based on the ab initio Hartree-Fock method with electron correlation corrections and ondensity-functional theory calculations with different exchange-correlation functionals, including hybrid exchange techniques.The defective systems include F centers, M centers, O-V dipoles, Hydrogen impurities and H centers.

Identiferoai:union.ndltd.org:uni-osnabrueck.de/oai:repositorium.ub.uni-osnabrueck.de:urn:nbn:de:gbv:700-2007052824
Date25 May 2007
CreatorsShi, Hongting
ContributorsProf. Dr. Gunnar Borstel, Prof. Dr. Michael Reichling
Source SetsUniversität Osnabrück
LanguageEnglish
Detected LanguageEnglish
Typedoc-type:doctoralThesis
Formatapplication/zip, application/pdf
Rightshttp://rightsstatements.org/vocab/InC/1.0/

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