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Theoretical Analysis of Oxygen Vacancy Formation in Zr-Doped BaTiO_3

机译：Zr掺杂BaTiO_3中氧空位形成的理论分析

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摘要

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 BaTiO_3 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_f(V_o)] in Zr-doped and undoped BaTiO_3 was performed. The E_f(V_o) of Zr-doped BaTiO_3was higher than that of undoped BaTiO_3 because the valence of Ti in undoped BaTiO_3 easily changed from +4 to +3 owing to oxygen vacancy formation, compared with that in Zr-doped BaTiO_3. We also prepared undoped (BaTiO_3) and Zr-doped (BaZr_(0.05)Ti_(0.95)O3) ceramic samples sintered under reducing atmosphere (T=1573K p_o_2 = 10~(-13)MPa). BaZr_(0.05)Ti_(0.95)O_3 remained an insulator, but BaTiO_3 showed semiconducting behavior. This experimental result corresponds well to theoretical results of first-principles calculations.
机译：开发多层陶瓷电容器（MLCC）的最严重的问题之一是，在长期的直流电压下，它们的电阻会降低。 BaTiO_3中的氧空位迁移被认为是这种劣化的原因之一。在这项研究中，为了解这一机理，对掺Zr和不掺BaTiO_3的氧空位形成能[E_f（V_o）]进行了定量分析。 Zr掺杂的BaTiO_3的E_f（V_o）高于未掺杂的BaTiO_3的E_f（V_o），这是因为与Zr掺杂的BaTiO_3相比，由于氧空位的形成，未掺杂的BaTiO_3中的Ti的价容易从+4变为+3。我们还制备了在还原气氛（T = 1573K p_o_2 = 10〜（-13）MPa）下烧结的未掺杂（BaTiO_3）和掺Zr（BaZr_（0.05）Ti_（0.95）O3）陶瓷样品。 BaZr_（0.05）Ti_（0.95）O_3仍然是绝缘体，但BaTiO_3显示出半导体性能。该实验结果与第一性原理计算的理论结果非常吻合。

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  • 来源
    《Japanese journal of applied physics》 |2012年第9issue2期|p.09LE01.1-09LE01.4|共4页
  • 作者

    Yuji Umeda; Kosuke Takano; Takashi Kojima; Akihide Kuwabara; Hiroki Moriwake;

  • 作者单位

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

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

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

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

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

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