A density functional study on the electronic structures of TiN solid

• 作 者: 李俊乹 章永凡
• 机 构: Department of Chemistry, Fuzhou University, Fuzhou , Fujian 350002 , China,State Key Laboratory of S
• 出 处: Chinese Journal of Chemistry
• 发表日期: 2000年03期
• 关键词: bands reproduced orbital originated constants essentially have bonding melting n

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 a type surface states are presented in our results. The state located at 2.9 eV below EF in angle resolved photoemis-sion in (ARPES) is well reproduced in this work, which consists essentially of 2pz orbital of surface N atom. Another surface state is associated with the bands originated from 3d orbital of surface Ti atom. Furthermore, the elastic constants of TiN are also calculated by using BLYP method.

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 a type surface states are presented in our results. The state located at 2.9 eV below EF in angle resolved photoemis-sion in (ARPES) is well reproduced in this work, which consists essentially of 2pz orbital of surface N atom. Another surface state is associated with the bands originated from 3d Orbital of surface Ti atom. Further, the elastic constants of TiN are also calculated by using BLYP method.