Electronic structure of Ti3SiC2

We have investigated the electronic structure of Ti3SiC2 by means of first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital method. Our calculated volume is in good agreement (within 4%) with experiment. Also, the calculated values for c/a and positional parameters are in excellent agreement with the experimental data. We have compared the electronic structure of Ti3SiC2 with TiC. Our calculations show that Ti3SiC2 has a chemical bonding similar to the one of TiC, which is predominantly covalent. (C) 2000 American Institute of Physics. [S0003-6951(00)01716-2].