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Charge centers in ionic crystals provide a channel for elementary interactionbetween electromagnetic radiation and the lattice. We calculate the electronicground state energies which are needed to create a charge center -- namely a$F$- and a $H$-center. In well agreement with common understanding the$F$-center results in being accompanied by a small lattice distortion whereasthe $H$-center is accompanied by a very large lattice deformation. Opposite tothe common understanding the additional positive charge in the charge centerresults rather to be localized on a F$_4^{3-}$ complex than on aF$_2^-$-complex. From the ground states of the charge centers we derive bindingenergies, diffusion barriers and agglomeration energies for $M$-centerformation. These microscopic quantities are of fundamental interest tounderstand the dynamic processes which are initiated if the crystals interactwith extreme intense deep ultra violet radiation. We further derive theequilibrium concentrations of charge centers in grown crystals.Comment: to appear in Phys. Rev. B in Aug. 2006, 11 Fig

physical review. b, condensed matter and materials physics

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Charge centers inCaF2:Ab initiocalculation of elementary physical properties