Defect structure and optical properties of alkaline-earth fluorides
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https://osnadocs.ub.uni-osnabrueck.de/handle/urn:nbn:de:gbv:700-2007052824
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| Title: | Defect structure and optical properties of alkaline-earth fluorides |
| Authors: | Shi, Hongting |
| Thesis advisor: | Prof. Dr. Gunnar Borstel |
| Thesis referee: | Prof. Dr. Michael Reichling |
| Abstract: | 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. |
| URL: | https://osnadocs.ub.uni-osnabrueck.de/handle/urn:nbn:de:gbv:700-2007052824 |
| Subject Keywords: | CaF2; BaF2; DFT; HF; electronicstructure; band gap; DOS; F center; M center; O-V dipole; Hydrogen impurity; H center |
| Issue Date: | 25-May-2007 |
| Submission date: | 25-May-2007 |
| Type of publication: | Dissertation oder Habilitation [doctoralThesis] |
| Appears in Collections: | FB06 - E-Dissertationen |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| E-Diss668_thesis.pdf | Präsentationsformat | 7,89 MB | Adobe PDF | E-Diss668_thesis.pdf  View/Open |
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