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首页> 外文期刊>Advanced Functional Materials >Energetics of Donor-Doping, Metal Vacancies, and Oxygen-Loss in A-Site Rare-Earth-Doped BaTiO_3
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Energetics of Donor-Doping, Metal Vacancies, and Oxygen-Loss in A-Site Rare-Earth-Doped BaTiO_3

机译：稀土稀土掺杂BaTiO_3的施主掺杂，金属空位和氧损失的能量学

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摘要

The energetics of La-doping in BaTiO_3 are reported for both (electronic) donor-doping with the creation of Ti~(3+) cations and ionic doping with the creation of Ti vacancies. The experiments (for samples prepared in air) and simulations demonstrate that ionic doping is the preferred mechanism for all concentrations of La-doping. The apparent disagreement with electrical conduction of these ionic doped samples is explained by subsequent oxygen-loss, which leads to the creation of Ti3' cations. Simulations show that oxygen-loss is much more favorable in the ionic-doped system than undoped BaTiO_3 due to the unique local structure created around the defect site. These findings resolve the so-called "donor-doping" anomaly in BaTiO_3 and explain the source of semiconductivity in positive temperature coefficient of resistance (PTCR) BaTiO_3 thermistors.
机译：据报道，BaTiO_3中的La掺杂能级既可以产生电子给体，也可以产生Ti〜（3+）阳离子，也可以产生离子空位，可以产生Ti空位。实验（对于在空气中制备的样品）和模拟表明，离子掺杂是所有浓度的La掺杂的首选机制。这些离子掺杂样品的明显不同之处在于随后的氧损失，这导致了Ti3'阳离子的产生。模拟表明，由于在缺陷部位周围形成了独特的局部结构，因此在离子掺杂体系中，氧损失比未掺杂BaTiO_3更为有利。这些发现解决了BaTiO_3中的所谓“施主掺杂”异常，并解释了电阻正温度系数（PTCR）BaTiO_3热敏电阻中的半导电性来源。

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  • 来源
    《Advanced Functional Materials》 |2013年第31期|3925-3928|共4页
  • 作者

    Colin L Freeman; James A. Dawson; Hung-Ru Chen; Liubin Ben; John H. Harding; Finlay D. Morrison; Derek C Sinclair; Anthony R. West;

  • 作者单位

    Department of Materials Science & Engineering Sir Robert Hadfield Building University of Sheffield Mappin Street, Sheffield, S1 3JD, UK;

    Department of Materials Science & Engineering Sir Robert Hadfield Building University of Sheffield Mappin Street, Sheffield, S1 3JD, UK;

    Department of Materials Science & Engineering Sir Robert Hadfield Building University of Sheffield Mappin Street, Sheffield, S1 3JD, UK;

    Department of Materials Science & Engineering Sir Robert Hadfield Building University of Sheffield Mappin Street, Sheffield, S1 3JD, UK;

    Department of Materials Science & Engineering Sir Robert Hadfield Building University of Sheffield Mappin Street, Sheffield, S1 3JD, UK;

    School of Chemistry North Haugh St Andrews University Fife, KY16 9ST, UK;

    Department of Materials Science & Engineering Sir Robert Hadfield Building University of Sheffield Mappin Street, Sheffield, S1 3JD, UK;

    Department of Materials Science & Engineering Sir Robert Hadfield Building University of Sheffield Mappin Street, Sheffield, S1 3JD, UK;

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