Ab initio embedded cluster calculations of the electronic structure and properties of the Yb charge transfer luminescence centres

The results of the theoretical investigation of Yb charge transfer luminescence (CTL) in sesqiuoxide matrices involving ab initio cluster calculations are presented in this paper. Different parameters such as Stokes shift, excitation and emission wavelengths, bandwidths and radiative lifetimes are derived from the calculations and compared with the results of the spectroscopic measurements. The best agreement between the calculated and the measured parameters is obtained for the case of the hole localized on a single oxygen ion in the Yb first coordination sphere.