An ab initio density functional theory calculations on the K2YF5 crystal containing hydroxyl impurities

AbstractHigh frequency absorption spectral lines not matching any of the chemical constituents were observed while analyzing the infrared experimental spectrum of a K2YF5:Tb+3 sample. We ascribe these lines to the presence of impurities that inadvertently contaminated the crystal compound during synthesis, whose mass and electronegativity apparently indicate OH substitutional ions occupying fluorine sites. In this report we have performed ab initio calculations by means of a solid state computational code, applied to a model consisting of a potassium-yttrium-double fluoride structure where OH ion aggregates are introduced on F sites, which indeed confirm such assignment