The electronic and atomic properties of oxygen-vacancy dipoles and hydrogen

impurities were calculated. The band-gap of SrF2 for four different arrangements of

OV dipoles was found at 11.3eV when calculated using hybrid B3PW (Becke's

exchange functionals using Becke's 3-parameter method combined with the nonlocal

correlation functional of Perdew and Wang) and was essentially the same as

that for the perfect SrF2 crystal. On the basis of the calculated density of states, the

nature of the defect bands in the band structure can be well understood. Two kinds

of hydrogen impurity (HH

-, Hi

0) were also calculated using the B3PW method. The

corresponding electronic structure was presented and calculations were made of the

hyperfine constants at the Hi

0 impurity, which exhibited an unpaired electron, and

at its nearest-neighbour fluorine atoms. The results agreed well with experimental

data.

First-Principles Calculations of Oxygen-Vacancy Dipoles and Hydrogen

Impurities in SrF2. R.Jia, H.Shi, G.Borstel: Physical Review B, 2008, 78[22],

224101