Valence states of titanium atoms in non-stoichiometric carbides: X-ray emission spectra and cluster calculations

V. A. Gubanov; E. Z. Kurmaev; D. E. Ellis

doi:10.1088/0022-3719/14/35/016

Valence states of titanium atoms in non-stoichiometric carbides: X-ray emission spectra and cluster calculations

V. A. Gubanov^*, E. Z. Kurmaev, D. E. Ellis

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

24 Scopus citations

Abstract

The K_{beta 5} and L_alphaX-ray emission bands of titanium carbide and the compound TiC_0.65 are considered. Splittings of the bands have been found for the non-stoichiometric compound. Based upon the correspondence between experimental spectra and the results obtained in MO-LCAO calculations on both defect clusters and complete clusters, the authors conclude that the deviation from stoichiometry causes a change of valency for the transition metal. That valency change leads to an increase in the electronic density of states near the Fermi energy mainly associated with metal d character. No evidence for significant electron localisation at vacancy sites has been found either in theoretical or experimental results.

Original language	English (US)
Article number	016
Pages (from-to)	5567-5574
Number of pages	8
Journal	Journal of Physics C: Solid State Physics
Volume	14
Issue number	35
DOIs	https://doi.org/10.1088/0022-3719/14/35/016
State	Published - 1981

ASJC Scopus subject areas

Condensed Matter Physics
General Engineering
General Physics and Astronomy

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title = "Valence states of titanium atoms in non-stoichiometric carbides: X-ray emission spectra and cluster calculations",

abstract = "The Kbeta 5 and LalphaX-ray emission bands of titanium carbide and the compound TiC0.65 are considered. Splittings of the bands have been found for the non-stoichiometric compound. Based upon the correspondence between experimental spectra and the results obtained in MO-LCAO calculations on both defect clusters and complete clusters, the authors conclude that the deviation from stoichiometry causes a change of valency for the transition metal. That valency change leads to an increase in the electronic density of states near the Fermi energy mainly associated with metal d character. No evidence for significant electron localisation at vacancy sites has been found either in theoretical or experimental results.",

author = "Gubanov, {V. A.} and Kurmaev, {E. Z.} and Ellis, {D. E.}",

year = "1981",

doi = "10.1088/0022-3719/14/35/016",

language = "English (US)",

volume = "14",

pages = "5567--5574",

journal = "Journal of Physics C: Solid State Physics",

issn = "0022-3719",

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TY - JOUR

T1 - Valence states of titanium atoms in non-stoichiometric carbides

T2 - X-ray emission spectra and cluster calculations

AU - Gubanov, V. A.

AU - Kurmaev, E. Z.

AU - Ellis, D. E.

PY - 1981

Y1 - 1981

N2 - The Kbeta 5 and LalphaX-ray emission bands of titanium carbide and the compound TiC0.65 are considered. Splittings of the bands have been found for the non-stoichiometric compound. Based upon the correspondence between experimental spectra and the results obtained in MO-LCAO calculations on both defect clusters and complete clusters, the authors conclude that the deviation from stoichiometry causes a change of valency for the transition metal. That valency change leads to an increase in the electronic density of states near the Fermi energy mainly associated with metal d character. No evidence for significant electron localisation at vacancy sites has been found either in theoretical or experimental results.

AB - The Kbeta 5 and LalphaX-ray emission bands of titanium carbide and the compound TiC0.65 are considered. Splittings of the bands have been found for the non-stoichiometric compound. Based upon the correspondence between experimental spectra and the results obtained in MO-LCAO calculations on both defect clusters and complete clusters, the authors conclude that the deviation from stoichiometry causes a change of valency for the transition metal. That valency change leads to an increase in the electronic density of states near the Fermi energy mainly associated with metal d character. No evidence for significant electron localisation at vacancy sites has been found either in theoretical or experimental results.

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Valence states of titanium atoms in non-stoichiometric carbides: X-ray emission spectra and cluster calculations

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