Ab initio investigation on the elastic, dynamical and thermodynamic properties of LiCl

The present work reports a study of the structural, elastic, dynamical and thermodynamic properties of rock salt (RS) LiCl within density functional theory. It is found that the lattice constant and elastic constants are in very good agreement with the other calculations or experimental values. The phonon dispersion curve along several high symmetry lines at the Brillouin zone (BZ) is determined using density functional perturbation theory (DFPT), and the phonon frequencies at the Γ point of the Brillouin zone are in reasonable agreement with previous calculations and experimental values. We also calculate the thermodynamic functions based on phonon density of states.