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

作者：Li JQ^*; Zhang YF; Xiang SC; Chiu YN

来源：Journal of Molecular Structure (Theochem), 2000, 530(1-2): 209-216.

DOI：10.1016/S0166-1280(00)00337-7

• transition metal mononitrides
• density functional theory
• band structure
• density of state (DOS)
• surface states
• elastic constants

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. The state located at 2.9 eV below EF in ARPES is well reproduced in this work, which consists essentially of 2p(z) orbital of surface N atom. Another surface state is associated with the bands that originate from 3d orbitals of surface Ti atom. Furthermore, we also calculate the elastic constants of TiN by using the BLYP method.

• 出版日期2000-9-18
• 单位福州大学