Influence of semiempirical long-range dispersion corrections of the density functional in the study of phase transitions in molecular crystals

摘要

The influence of empirical dispersion corrections of the density functional has been investigated when calculating the electronic structure of molecular crystals undergoing structural phase transitions. A phonon spectrum of calomel and benzyl crystals has been calculated, dispersion dependences of optical and acoustic phonons have been constructed, and the phase transition model in calomel crystals has been studied.