ELECTRONIC-STRUCTURE OF EQUILIBRIUM-STATE TINX FILMS

By using LMTO-ASA method and supercelI approach, the self-consistent b and structures for alpha-Ti, epsilon-Ti2N, and delta-TiN have been cal culated. Moreover, alpha-Ti, epsilon-Ti2N, and delta-TiN were taken as three samples corresponding to TiNx films for x = 0, 0.5, 1.0. Then, according to the phase diagram of Ti-N and statistical supercell metho d, we have, for the first time to our knowledge. calculated the electr onic structures of equilibrium-state TiNx films for all compositions o f x < 1.0.