Pressure induced phase transition of molybdenum nitride: A first principles study

The structural, elastic, and electronic properties of molybdenum nitride are investigated by first principles calculation with density functional theory. The obtained hexagonal WC structure is energetically the most stable structure at an ambient pressure. A pressure induced structural phase transition from hexagonal WC to cubic NaCl structure is predicted. The estimated superconducting transition temperature (Tc) of molybdenum nitride is 14.0037 K. As pressure increases the superconducting transition temperature also increases. - Highlights: ► The phase transition from hexagonal to cubic phase of MoN has been investigated. ► Generalized gradient provides more accurate result than local density approximation. ► Molybdenum nitride has the incompressibility and hardness similar to diamond. ► Superconducting transition temperature increases as pressure increases.