First-principle Calculation of the Properties of Ti3SiC2
First—principle Calculation of the Properties of Ti3SiC2

The electronic and structural properties for Ti3SiC2 were studied using the first-principle calculation method. By using the calculated band structure and density of states, the high electrical conductivity of Ti3SiC2 are explained. The bonding character of Ti3SiC2 is analyzed in the map of charge density distribution.