Modeling of lattice structure and dynamics of Ge doped α-quartz

Atomic structure and localized vibrations of α-SiO2:Ge was studied using computer modeling techniques. The simulation was carried out by the lattice dynamics calculation of the symmetrized local density of vibrational states. The modeling is based upon a Buckingham type potential. Calculations of the equilibrium structure were done with a lattice energy minimization code. Frequencies of localized symmetrized vibrations induced by Ge impurities are identified. The movements of atoms located near Ge impurity are analyzed and their contribution into localized vibrations of different type is evaluated.