The investigation of the structural, electronic, elastic and vibrational properties NaCl and CsCl structures zirconium carbit ve zirconium nitrit compounds with the density functional theory

We have investigated the structural, electronic, elastic and vibrational properties of ZrC and ZrN in the sodium chloride (NaCl) structure and the cesium chloride (CsCl) structure by using General Gradient Approximation (GGA) of the density functional theory and ab-initio pseudopotentials. The calculated lattice constants of these two compounds are in good agreement with the available experimental and other theoretical results. The calculated band indicate that NaCl(B1) and CsCl(B2) phases of ZrC and ZrN are metallic. The calculated elastic contants are consistent with the theoretical and exterimental values. The linear response method is applied to determine the phonon dispersion relations and phonon density of state. We also investigated the ZrP and ZrS compounds in NaCl(B1) and CsCl(B2) structures.