Electronic structure of the layered compound Ti3GeC2

Abstract

The electronic structure and properties of layered ceramic Ti 3 GeC 2 have been examined by means of ab initio linear combination of atomic orbital calculations. The calculated band structure shows Ti 3 GeC 2 to be strongly metallic with high densities of states at the Fermi level. The electrical conductivity is dominated by a Ti (2) 3d state with less contribution from Ti (1) 3d, Ge 4p, and C 2p states. The major factors governing the electronic properties are pd hybridization from Ti 3d, Ge 4p, and C 2p states, and p-d bonding stabilizes the structure.