Investigating the structural and phononic properties of cerium carbide compared to lanthanum carbide

In this research, the structural and phononic properties of the combination of cerium carbide and lanthanum carbide have been investigated using first principle calculations based on density functional theory by Espresso quantum. The results of density of states calculations showed that both cerium carbide and lanthanum carbide compounds have metallic properties. The structural calculations performed using the LDA approximation for both compounds showed almost the same compressibility and hardness. The results of phonon calculations did not show any frequency gap for cerium carbide composition, while similar calculations in the range of 229 cm-1 to 261 cm-1 show a frequency gap for lanthanum carbide composition. The results show that there is no acoustic oscillation in the range of the observed gap and light and heat will not pass through the crystal.