Electronic structure and elastic properties of scandium carbide and yttrium carbide: A first principles study

摘要

We have studied the electronic, structural, and elastic properties of scandium carbide and yttrium carbide by means of accurate first principles total energy calculations using the full-potential linearized plane wave method (FP-LAPW). We have used the generalized gradient approximation (GGA) for the exchange and correlation potential. Volume optimization, energy band structure, and density of states (DOS) of the systems are presented. The second order elastic constants have been calculated and other related quantities such as the Zener anisotropy factor, Poissons ratio, Youngs modulus, Kleinman parameter, Debye temperature, and sound velocities have been determined. The band gap calculation shows that YC is relatively more ionic than ScC.