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Abstract:
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 E-F in angle resolved photoemission in (ARPES) is wed reproduced in this work, which consists essentially of 2p(z) 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.
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CHINESE JOURNAL OF CHEMISTRY
ISSN: 1001-604X
CN: 31-1547/O6
Year: 2000
Issue: 3
Volume: 18
Page: 286-293
0 . 7 0 7
JCR@2000
5 . 5 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:3
Cited Count:
WoS CC Cited Count: 1
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
Affiliated Colleges: