Dilute Ga dopant in TiO2 by X-ray absorption near-edge structure

Toshihiro Okajima, Tomoyuki Yamamoto, Masahiro Kunisu, Satoru Yoshioka, Isao Tanaka, Norimasa Umesaki

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

As a model of aliovalent impurity in functional ceramic, the local environment of dilute Ga in rutile-structured TiO2 is investigated by Ga K-edge X-ray absorption near-edge structure (XANES) spectroscopy. In conjunction with the experiments, first-principles calculations by two methods are systematically made. The projector augmented wave method is used to optimize the local structure and obtain the solution energy. The augmented plane wave plus local orbitals method is adopted to obtain theoretical XANES spectra. A comparison between experimental and theoretical XANES spectra shows that Ga dopants are located at the Ti4+ sites forming Ga 3+. Oxygen vacancies are present to maintain the charge balance of the solid solution. Ga atoms and oxygen vacancies are not present at the nearest neighbor sites but stay apart.

Original languageEnglish
Pages (from-to)7028-7031
Number of pages4
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume45
Issue number9 A
DOIs
Publication statusPublished - Sep 7 2006

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X ray absorption
Oxygen vacancies
Doping (additives)
X ray absorption near edge structure spectroscopy
Solid solutions
x rays
Impurities
Atoms
oxygen
projectors
guy wires
rutile
plane waves
solid solutions
Experiments
ceramics
orbitals
impurities
spectroscopy
atoms

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Dilute Ga dopant in TiO2 by X-ray absorption near-edge structure. / Okajima, Toshihiro; Yamamoto, Tomoyuki; Kunisu, Masahiro; Yoshioka, Satoru; Tanaka, Isao; Umesaki, Norimasa.

In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 45, No. 9 A, 07.09.2006, p. 7028-7031.

Research output: Contribution to journalArticle

Okajima, Toshihiro ; Yamamoto, Tomoyuki ; Kunisu, Masahiro ; Yoshioka, Satoru ; Tanaka, Isao ; Umesaki, Norimasa. / Dilute Ga dopant in TiO2 by X-ray absorption near-edge structure. In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 2006 ; Vol. 45, No. 9 A. pp. 7028-7031.
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