CALCULATIONS OF THE FORMATION ENERGIES OF POINT DEFECTS IN ALKALINE EARTH FLUORIDES
碱土氟化物离子晶体中点缺陷形成能计算

The formation energies of point defects in CaF2, SrF2 and BaF2 were calculated in terms of the shell model parameters and potential parameters of the interaction between the ions in these alkaline earth fluoridds, which had been determined by empirical parameterization. Moreover, the calculated phonon dispersion relations for SrF2 and BaF2 were compared with the data of inelastic neutron scattering a retest for the quality of these parameters.