Yb-doping effect on structure and lattice dynamics of Gd2O3

We report the results of a study that examines the effects of trivalent Yb impurities occupying different sites in cubic Gd2O3 on the latter's structure and vibrational spectrum. The shell model is employed to compute relaxed structures and phonon symmetrized local densities of states. The lattice structure and dynamics of Yb-doped Gd2O3 are calculated using a cluster approach. The frequencies of localized vibrations caused by Yb ions are also determined. The results of lattice-dynamical calculations are compared with experimental data in literature.