Journal
APPLIED PHYSICS LETTERS
Volume 76, Issue 16, Pages 2226-2228Publisher
AMER INST PHYSICS
DOI: 10.1063/1.126304
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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].
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