First-principles study of the local structure and crystal field of Yb²⁺ in sodium and potassium halides

The local coordination structures around the doping Yb²⁺ ions in sodium and potassium halides were calculated by using the first-principles supercell model. Both the cases with and without the charge compensation vacancy in the local environment of the doping Yb²⁺ were calculated to study the effect of the doping on the local coordination structures of Yb²⁺. Using the calculated local structures, we obtained the crystal-field parameters for the Yb²⁺ ions doped in sodium and potassium halides by a method based on the combination of the quantum-chemical calculations and the effective Hamiltonian method. The calculated crystal-field parameters were analyzed and compared with the fitted results.