Theoretical Analysis of Oxygen Vacancy Formation in Zr-Doped BaTiO3

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概要

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• One of the most serious problems for the development of multilayer ceramic capacitors (MLCCs) is that their electrical resistance decreases under long-term DC voltage. Oxygen vacancy migration in BaTiO3 is thought to be one cause of this deterioration. In this study, to understand this mechanism, quantitative analysis of the oxygen vacancy formation energy [E_{\text{f}}(V\text{O)] in Zr-doped and undoped BaTiO3 was performed. The E_{\text{f}}(V\text{O) of Zr-doped BaTiO3 was higher than that of undoped BaTiO3 because the valence of Ti in undoped BaTiO3 easily changed from +4 to +3 owing to oxygen vacancy formation, compared with that in Zr-doped BaTiO3. We also prepared undoped (BaTiO3) and Zr-doped (BaZr0.05Ti0.95O3) ceramic samples sintered under reducing atmosphere (T = 1573 K p_{\text{O\scale70%_{2}}} = 10^{-13} MPa). BaZr0.05Ti0.95O3 remained an insulator, but BaTiO3 showed semiconducting behavior. This experimental result corresponds well to theoretical results of first-principles calculations.

• 2012-09-25

著者

• Kuwabara Akihide

  Nanostructures Research Laboratory Japan Fine Ceramics Center

• Moriwake Hiroki

  Nanostructure Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

• Umeda Yuji

  Application and Analysis Center, TDK Corporation, Narita, Chiba 286-8588, Japan

• Takano Kosuke

  Materials and Process Development Center, TDK Corporation, Narita, Chiba 286-8588, Japan

• Kojima Takashi

  Materials and Process Development Center, TDK Corporation, Narita, Chiba 286-8588, Japan

• Kuwabara Akihide

  Nanostructure Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

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