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.
Identifer | oai:union.ndltd.org:uni-osnabrueck.de/oai:repositorium.ub.uni-osnabrueck.de:urn:nbn:de:gbv:700-2007052824 |
Date | 25 May 2007 |
Creators | Shi, Hongting |
Contributors | Prof. Dr. Gunnar Borstel, Prof. Dr. Michael Reichling |
Source Sets | Universität Osnabrück |
Language | English |
Detected Language | English |
Type | doc-type:doctoralThesis |
Format | application/zip, application/pdf |
Rights | http://rightsstatements.org/vocab/InC/1.0/ |
Page generated in 0.0012 seconds