Ab initio calculations for the F-center transfer and R centers in SrF2

Abstract

We have simulated the F-center transfer and R center in SrF2 crystal by using density functional theory (DFT) with a hybrid B3PW description of exchange and correlation. Our calculations show that the F-center diffusion barrier is equal to 1.84eV. During the F-center transfer, the trapped electron is more delocalized than that in the regular F-center case, and the gap between defect level and conduction bands (CB) in the α-spin state decreases. The formation energy calculations of R center show the trend of F centers to aggregate in SrF2. During the F-center aggregation, a considerable covalency forms between two neighboring fluorine vacancies with trapped electrons. Three incompletely paired electrons trapped in the R center have an up-down-up spin arrangement and induce three defect levels in the gaps between valence bands (VB) and conduction bands for both of α- and β-spin polarized band structures, respectively. More defect bands lead to more complex electron transitions, which were classified into two F- and four M-like transitions. The DOS calculations clearly reveal the components of defect bands.