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author:

Li, JQ (Li, JQ.) [1] | Zhang, YF (Zhang, YF.) [2] (Scholars:章永凡) | Xiang, SC (Xiang, SC.) [3] | Chiu, YN (Chiu, YN.) [4]

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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 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.

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 ] State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 3 ] Catholic Univ Amer, Dept Chem, Washington, DC 20064 USA

Reprint 's Address:

  • 李俊钱

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

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Source :

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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