First-principles calculation of the dynamical and thermodynamic properties of LaNi 5

Abstract

We investigate dynamical and thermodynamic properties of LaNi 5 within density-functional theory. The lattice parameters are found to differ by less than 0.6% from the experimental data. Using density-functional perturbation theory, we calculate the phonon dispersion curves and the phonon density of states. The calculated phonon frequencies at the center zone ( Γ point) for the Raman-active and infrared-active modes are assigned. The thermodynamic functions are calculated by using the phonon density of states. The calculated values are in reasonable agreement with experimental data and other calculations.