First-principles studies of the electronic and elastic properties of Ti2GeC

Abstract

We have performed first-principles studies on electronic structure and elastic properties of Ti2GeC. The calculated band structure shows that this compound is electrical conductor. From the pressure dependence of elastic constants, we find that Ti2GeC is most stable in the pressure range from 0 to 100 GPa. The strong Ti 3d, Ge 4p and C 2p hybridization may stabilize the structure of Ti2GeC. By analyzing the ratio between the bulk and shear moduli, we conclude that Ti2GeC is brittle in nature, and the brittleness of Ti2GeC originated from the large value of Ti atom occupying the internal parameter z.