A DFT investigation of electronic, elastic, and thermal properties of 3d transition metal carbides –TMC (TM = Sc–Zn)

Abstract

Band structure calculation of electronic, elastic, thermal and electronic properties of 3d Transition metal carbides-TMC (TM = Sc–Zn) have been carried out using full potential linearized augmented plane wave (FP-LAPW) within the framework of density functional theory (DFT) using generalized gradient approximation (GGA) method. The equilibrium lattice constants of 3d TMC (ScC-ZnC) have been obtained by volume optimization. Electronic properties of the compounds such as band structure and density of states (DOS) have been plotted. The elastic constants such as Young’s modulus (E), rigidity modulus (G), bulk modulus (B), Poisson’s ratio (ν), shear anisotropy factor (A) and Lame’s (μ & λ) coefficients have been determined for these compounds (ScC-ZnC) using second order elastic constants (C11, C12, C44). Debye temperature (θD) and Gruneissen parameter for these compounds have been evaluated.