Thermodynamic functions from lattice dynamic of KMgH3 for hydrogen storage applications

Abstract The dynamic and the thermodynamic properties of KMgH 3 have been investigated by density functional theory (DFT). We have found that the calculated lattice parameters differ from the experimental data by less than 0.6% and the electronic density of states (DOS) reveals that the KMgH 3 is an insulator. The formation energy of KMgH 3 from binary hydrides (MgH 2 and KH) has been calculated. Using density-functional perturbation theory, we have calculated the phonon dispersion curves, the phonon density of states, the Born effective charge tensors, the dielectric permittivity tensors and the phonon frequencies at the center of the Brillouin zone of KMgH 3 . Also we have assigned the calculated phonon frequencies at the gamma point for Infrared-active and Raman-active modes. For the first time, the thermodynamic functions are computed using the phonon density of states.