Electronic structure of cobalt/iron carbide from ab-initio calculations

This work presents theoretical study of structural and electronic properties of bulk cobalt and iron carbide by the first-principles calculations. Structural optimization has been performed and the ground state properties such as the equilibrium lattice constants, cohesive energy (E coh ) and bulk modulus (B 0 ) of Co 2 C/ η -Fe 2 C have been calculated. Band structure, density of states (DOS) and 3D isosurface of valence charge density difference for Co 2 C and η -Fe 2 C has been reported. The experimental and simulated powder x-ray diffraction data were compared and the Miller indices which define the crystallographic planes in the crystal lattices were identified. Mechanical stability of these compounds was discussed in terms of their equilibrium E coh and B 0 values. Our computed values were also compared with the available experimental and theoretical data.