Dynamic and thermodynamic properties of antiperovskite compound BiNCa3

In this study, we detailed the density functional theory (DFT) simulations of the structure parameters, lattice dynamic properties and the temperature effect of the ideal cubic antiperovskite semiconductor compound BiNCa3 by using the code ABINIT in the edge work of DFT. This code is supported by the pseudopotentials technique with the potential of exchange and correlation local density approximation. Initially we proposed the structural parameters as lattice constant and bulk modulus, and their derived values are compared very well with available results in the literature. We are interested in computing of the lattice dynamic and thermodynamic properties of BiNCa3 compound. We applied the approach of linear response in the density function perturbation theory to compute the phonon dispersion curves and phonon density of states (DOS). We got 15 phonon modes; 3 acoustic vibrate by Bi atoms and 12 optical modes, of which 9 of them vibrate by Ca atoms and the rest vibrate by N atoms. The effective charges of Born and dielectric parameters, static and electronic are computed. Using the phonon DOS, we have investigated the thermal properties with the temperature effect such as internal energy, free energy and entropy, which gives the disorder and the heat capacity that converged to the limit of Dulong–Petit at highest temperature.