Abstract
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.
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