Abstract

We have investigated the electronic structure and chemical bonding properties of Ti₃GeC₂ by performing ab initio pseudopotential total-energy calculations. Our results show that the crystal structure of Ti₃GeC₂ is a characteristic zigzag chain of Ti–C–Ti–C–Ti–Ge, running parallel to the c-axis. The chemical bonding in Ti₃GeC₂ is anisotropic and metallic–covalent–ionic in nature with significant contributions from metallic and covalent bonds, which result in the combination of metallic and ceramic properties in Ti₃GeC₂.