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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. (C) 2000 Elsevier Science B.V. All rights reserved.
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JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN: 0166-1280
Year: 2000
Issue: 1-2
Volume: 530
Page: 209-216
0 . 9 6 1
JCR@2000
1 . 3 7 1
JCR@2012
JCR Journal Grade:3
Cited Count:
WoS CC Cited Count: 20
SCOPUS Cited Count: 21
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 0
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