The Crystal Structure of Impurity Centers Tm2+ and Eu2+ in SrCl2: Ab Initio Calculations

摘要

Ab initio calculations of the impurity centers Tm thulium and europium Eu in SrCl and MeF (Me = Ca, Sr, Ba) were carried out at low (zero) temperature. The crystal structure of impurity centers was investigated. Charge density maps show that the bonds formed by the rare-earth ions have an ionic character. The crystal structures, lattice dynamics, and band structures of MeF and SrCl were calculated at low temperature. Ab initio calculations were performed in periodic CRYSTAL code within the framework of the MO LCAO approach by using hybrid DFT functionals.