Valence band structures of titanium nitride and titanium carbide calculated with chemically complete clusters

Bin Song, Hirohide Nakamatsu, Rika Sekine, T. Mukoyama, Kazuo Taniguchi

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Valence band structures of TiN and TiC have been calculated by the DV-Xα cluster method. A chemically complete cluster TiX6Ti12Ti6 (X = N or C) is used to improve termination of the cluster and electroneutrality of the Ti-N and Ti-C stoichiometric pairs. Density of states for the valence band, theoretical Ti L3, Ti K and X K x-ray emission spectra for TiN and TiC are presented and are in good agreement with the experimental ones. Interaction between the metal and non-metal atoms is discussed. Experimental Ti L3 x-ray emission spectra for TiN and TiC have also been obtained in the present work, using monochromatized synchrotron radiation.

Original languageEnglish
Pages (from-to)9443-9454
Number of pages12
JournalJournal of Physics Condensed Matter
Volume10
Issue number42
DOIs
Publication statusPublished - Oct 26 1998

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titanium carbides
Titanium carbide
Titanium nitride
titanium nitrides
Valence bands
carbides
Band structure
x ray spectra
valence
X rays
emission spectra
Synchrotron radiation
Metals
Atoms
synchrotron radiation
metals
atoms
titanium carbide
titanium nitride
interactions

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Valence band structures of titanium nitride and titanium carbide calculated with chemically complete clusters. / Song, Bin; Nakamatsu, Hirohide; Sekine, Rika; Mukoyama, T.; Taniguchi, Kazuo.

In: Journal of Physics Condensed Matter, Vol. 10, No. 42, 26.10.1998, p. 9443-9454.

Research output: Contribution to journalArticle

Song, Bin ; Nakamatsu, Hirohide ; Sekine, Rika ; Mukoyama, T. ; Taniguchi, Kazuo. / Valence band structures of titanium nitride and titanium carbide calculated with chemically complete clusters. In: Journal of Physics Condensed Matter. 1998 ; Vol. 10, No. 42. pp. 9443-9454.
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