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author:

Jun-Qian, L. (Jun-Qian, L..) [1] | Yong-Fan, Z. (Yong-Fan, Z..) [2]

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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 σ 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 well 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.

Keyword:

Band structure; Density functional theory; Density of state (DOS); Elastic constants; Surface states; Transition metal mononitrides

Community:

  • [ 1 ] [Jun-Qian, L.]Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China
  • [ 2 ] [Yong-Fan, Z.]State Key Laboratory of Structural Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China

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Source :

Chinese Journal of Chemistry

ISSN: 1001-604X

Year: 2000

Issue: 3

Volume: 18

Page: 286-293

0 . 7 0 7

JCR@2000

5 . 5 0 0

JCR@2023

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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