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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.

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1

Defect structure and optical properties of alkaline-earth fluorides

Shi, Hongting 25 May 2007 (has links)
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.
CaF2
BaF2
DFT
HF
electronicstructure
band gap
DOS
F center
M center
O-V dipole
Hydrogen impurity
H center
29 - Physik, Astronomie
ddc:530

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