The ground-state structure and physical properties of RuC: first-principles calculations

We have extensively explored the ground-state structure of RuC using the particle swarm optimization algorithm for crystal structural prediction. A hexagonal R-3m structure has been proposed as the best candidate, which is energetically more favorable than the previously proposed zinc blend structure. The R-3m-RuC possesses alternative stacking of double hexagonal close-packed Ru atom layers and C atom layers, and it is dynamically stable evidenced by the calculation of phonon dispersion. The calculated large bulk modulus, shear modulus, and elastic constant C₄₄ reveal that it is an ultra-incompressible and hard material. The evidence of strong covalent bonding of Ru--C, which plays an important role to form a hard material, is manifested by the partial densities of states analysis.