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

Calculations are performed for a broad range of properties in the fcc and bcc phases of Ca and Sr. Detailed information on the magnitude and character of the temperature dependence of anharmonic effects in the lattice dynamics over the entire Brillouin zone (frequency shifts, phonon damping and 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.