First-principles study of structural stability, electronic and elastic properties of ZrC compounds

We theoretically study the possible pressure-induced structural phase transition, electronic and elastic properties of ZrC by using first-principles calculations based on density functional theory (DFT), in the presence and absence of spin–orbit coupling (SOC). The calculations indicate that there exists a phase transition from the NaCl-type (B1) structure to CsCl-type (B2) structure at the transition pressure of 313.2 GPa (without SOC) and 303.5 GPa (with SOC). The detailed structural changes during the phase transition were analyzed. The band structure shows that B1-ZrC is metallic. A pseudogap appears around the Fermi level of the total density of states (DOS) of the B1 phase of ZrC, which may contribute to its structural stability.