A density functional study on the electronic structures of TiX (X = C, N, O). Part I. The electronic structures and bonding properties of TiN bulk and (001) surface

The electronic structures of TiN bulk have been studied by using different theoretical formalisms, and the DFT method, especially the BLYP method can produce reasonable results. The band structure of TiN(001) surface is also investigated and two cr-type surface states are presented in our results. T he state located at 2.9 eV below EF in ARPES is well reproduced in this wor k, which consists essentially of 2p(z) orbital of surface N atom. Another s urface state is associated with the bands that originate from 3d orbitals o f surface Ti atom. Furthermore, we also calculate the elastic constants of TiN by using the BLYP method. (C) 2000 Elsevier Science B.V. All rights res erved.