First-principles calculations for the H center in SrF2 crystals

The ground state of H-center systems for the SrF₂ crystal is simulated with two different arrangements, which are oriented along either [100] or [111] axes. The calculations are based on hybrid Hartree-Fock and density functional theory exchange functionals by using Becke's three-parameter method combined with the nonlocal correlation functionals of Perdew and Wang. The energy difference between H centers with different orientations shows that the H center oriented in the [111] direction in alkaline earth fluorides is the most stable configuration. The geometric relaxations of the neighboring atoms surrounding the H centers are presented. The combination energy of an H center and the formation energy of the related F-H pair in both alkaline earth fluorides are discussed. We report also the electronic structure of the H center systems. The effective charges and spins of the substitutional and interstitial fluorine atoms show that the hole is located at the interstitial fluorine in the system with the [111] orientation of the H center. The band structures are illustrated. With the help of studying the total and partial density of states, the constituents of the defect bands are clarified.