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author:

Li, JQ (Li, JQ.) [1] | Zhang, YF (Zhang, YF.) [2] (Scholars:章永凡)

Indexed by:

Scopus SCIE

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.

Keyword:

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

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China
  • [ 2 ] Fuzhou Univ, State Key Lab Struct Chem, Fujian 350002, Peoples R China

Reprint 's Address:

  • 李俊钱

    [Li, JQ]Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

Email:

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Source :

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

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