Electronic Structure of Equilibrium-State TiN_x Films

By using LMTO-ASA method and supercell approach, the self-consistent band structures for α-Ti, ε-Ti₂N, and δ-TiN have been calculated. Moreover, α-Ti, ε-Ti₂N, and δ-TiN were taken as three samples corresponding to TiN_x films for x = 0, 0.5, 1.0. Then, according to the phase diagram of Ti-N and statistical supercell method, we have, for the first time to our knowledge, calculated the electronic structures of equilibrium-state TiN_x films for all compositions of x < 1.0.