Peculiarities of anharmonic lattice dynamics and thermodynamics of alkaline-earth metals

The calculations are performed for a broad range of the properties of Ca and Sr in the fcc and bcc phases. A detailed information on the magnitude and character of temperature dependence of anharmonic effects in the lattice dynamics over the entire Brillouin zone (frequency shifts and phonon damping, Gruneisen parameters) is given. A detailed comparison of the computational results for the heat capacity and thermal expansion with the experimental data is carried out; the theoretical results are in good agreement with the experiment.