Werner Urland
University of Fribourg, Switzerland
Title: Design of lanthanide based phosphors using non-empirical calculations
Biography
Biography: Werner Urland
Abstract
Phosphors doped by divalent or trivalent lanthanides are in the spotlight of scientific investigation due to possible application via domestic lighting, laser materials or scintillator crystals. Non-empirical calculations are used to design new phosphors by predicting their luminescence properties. The model is based on Density Functional Theory, which is used to parameterize an effective Hamiltonian that includes electrostatic, spin-orbit and ligand field contributions. From this calculations the multiple energy levels arising from the ground [Xe]4fn and excited [Xe]4fn 15d1 electron configurations of Ln2+ and Ln3+ in their chemical environment are obtained. The results are in good agreement with the experimental investigations, validating the usefulness of the theoretical modelling to understand and characterize the luminescence spectra of phosphors.