Structural, elastic, electronic and magnetic properties of perovskite-like Co3WC, Rh3WC and Ir3WC from first principles calculations

We have performed ab initio total energy calculations using the full-potential linearized augmented plane wave method (FP-LAPW) with the generalized gradient approximation (GGA) for the exchange-correlation potential to predict the structural, elastic, cohesive, electronic and magnetic properties of perovskite-like phases Co3WC, Rh3WC and Ir3WC. The optimized lattice parameters, density, independent elastic constants (Cij), bulk moduli, shear moduli, tetragonal shear moduli, compressibility, and Cauchy pressure, as well as electronic densities of states, cohesive and formation energies, atomic magnetic moments have been obtained and analyzed for the first time.

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