Dilute Ga Dopant in TiO2 by X-ray Absorption Near-Edge Structure

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概要

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• 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 Ga3+. 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.

• 2006-09-15

著者

• UMESAKI Norimasa

  Japan Synchroton Radiation Research Institute

• OKAJIMA Toshihiro

  Kyushu Synchrotron Light Research Center

• KUNISU Masahiro

  Department of Materials Science and Engineering, Kyoto University

• Tanaka Isao

  Department Of Internal Medicine Suzuka Kaisei Hospital

• Yoshioka Satoru

  Department Of Materials Science And Engineering Kyoto University

• Yamamoto Tomoyuki

  Department of Materials Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555, Japan

• Okajima Toshihiro

  Kyushu Synchrotron Light Research Center, 8-7 Yayoigaoka, Tosu, Saga 841-0005, Japan

• Umesaki Norimasa

  Japan Synchrotron Radiation Research Institute, 1-1-1 Mikazuki, Sayo, Hyogo 679-5198, Japan

• Kunisu Masahiro

  Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan

• YAMAMOTO Tomoyuki

  Department of Chemistry, Graduate School of Science, Hiroshima University

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• PREFACE
• Special Issue on Grain Boundaries, Interfaces, Defects and Localized Quantum Structures in Ceramics
• Dilute Ga Dopant in TiO2 by X-ray Absorption Near-Edge Structure
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• Crystalline-Structural Evaluations of Cubic AlN Thin Films Heteroepitaxially Grown on Sapphire (0001) by Pulsed Laser Deposition (Special Issue : Recent Advances in Nitride Semiconductors)
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