Structure of the ternary carbide Ti3SnC2 from ab initio calculations

We have investigated the structural properties and electronic structure of the recently discovered layered ternary Ti3SnC2 using the first-principles all-electron full-potential augmented plane wave method within the generalized-gradient approximation and the local density approximation. The lattice constants obtained after geometry optimization are in good agreement with experiment data and the bulk modulus is predicted. The band structure shows that the electrical conductivity is metallic and anisotropic with a high density of states at Fermi level. The analysis of the projected local density of states shows that the major hybrids come from Ti d and C p states