Modeling of the lattice dynamics in MgO crystals with point defects in different charge states

Abstract

The lattice dynamics of MgO crystals having vacancies and hydrogen impurities in different charge states was simulated in terms of a shell model using the recursive method with symmetry considerations. Models of electron centers (displacement of ions and the distribution of the electron density in the defect region) were discussed in detail. Information about frequencies of defect-induced resonance and local vibrations of different symmetry types was obtained.