An ab initio study of the electronic structure and elastic properties of the newly discovered ternary carbide [formula omitted

Abstract

The electronic structure and elastic properties of the newly discovered ternary layered carbide Ti 4GaC 3 were investigated by means of the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. The computed results, including lattice constants and internal coordinates, are in good agreement with experimental values. The elastic moduli of ideal polycrystalline Ti 4GaC 3 were predicted from the individual elastic constants by Voigt approximation. The band structure shows that the electrical conductivity is metallic and anisotropic, with a high density of states at the Fermi energy. The elastic properties are anisotropic, related to the Ti–Ga bonds being relatively weaker than the Ti–C bonds.