Electronic structure of the layered compound Ti3GeC2

Abstract

The electronic structure and properties of layered ceramic Ti3GeC2 have been examined by means of ab initio linear combination of atomic orbital calculations. The calculated band structure shows Ti3GeC2 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.