Calculation of the electronic structure and magnetic hyperfine contact terms of interstitial hydrogen in alkaline-earth fluorides

Abstract

The electronic structure of the interstitial hydrogen atom in alkaline-earth fluorides has been studied using the self-consistent-field multiple-scattering ${X}_{\ensuremath{\alpha}}$ method. In the calculations we have used a cluster constituted by the hydrogen atom and its first anion and cation neighbors. The contact parameters with the proton and the fluorine nuclei have been evaluated. The agreement obtained with the experimental results is in general good and indicates that this method is also appropriate to study defects in ionic crystals.