The ab-initio calculation of crystal structure and lattice dynamics of perfect and defective MeX (Me+ = Rb+, K+, Na+; X-= F-, Cl-)

In this work, the interionic pair potentials X-- X-, Me+- X-(Me+ Rb+, K+, Na+; X- = F-, Cl-) within the framework of shell model were obtained using the self consistent field Rhoothaan-Hartree-Fock approximation allowing the correlation correction in second order Moller-Plesset form. Further, nonempirical pair potentials were used for the calculations of the structure and lattice dynamics of perfect and imperfect alkali halides crystals. Impact analysis of anion vacancies influence on crystal vibrational spectrum was carried out with the help of recursive technique calculations of symmetrized and localized density of vibrational states in the perfect and vacancies including crystal