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Effect of intrinsic point defects on ferroelectric polarization behavior of SrTiO_3

机译：本征点缺陷对SrTiO_3铁电极化行为的影响

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摘要

The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO_3 on ferroelectric polarization and switching mechanisms is investigated by means of density-functional-theory based calculations and the Berry phase approach. Our results show that both the titanium Ti_(sr)~‥ and strontium Sr_(Ti)~" antisite defects induce ferroelectric polarization in SrTiO_3, with the Ti_(sr)~‥ defect causing a more pronounced spontaneous polarization and higher activation barriers of polarization reversal than Sr_(Ti)~". The presence of oxygen vacancies bound to the antisite defects can either enhance or diminish polarization depending on the configuration of the defect pair, but it always leads to larger activation barriers of polarization switching as compared to the antisite defects with no oxygen vacancies. We also show that the magnitude of spontaneous polarization in SrTiO3 can be tuned by controlling the degree of Sr/Ti nonstroichiometry. Other intrinsic point defects such as Frenkel defect pairs and electron small polarons also contribute to the emergence of ferroelectric polarization in SrTiO_3.
机译：通过基于密度泛函理论的计算和Berry相方法研究了SrTiO_3的块状和薄膜中的各种固有缺陷和缺陷簇对铁电极化和转换机制的影响。我们的结果表明，钛Ti_（sr）〜‥和锶Sr_（Ti）〜“反位缺陷都在SrTiO_3中引起铁电极化，而Ti_（sr）〜‥缺陷导致更明显的自发极化和更高的极化激活势垒反转比Sr_（Ti）〜”。取决于缺陷对的构型，与反位缺陷结合的氧空位的存在可以增强或减少极化，但是与没有氧空位的反位缺陷相比，它总是导致更大的极化转换激活势垒。我们还表明，可以通过控制Sr / Ti非化学计量的程度来调节SrTiO3中自发极化的幅度。其他本征点缺陷（例如Frenkel缺陷对和电子小极化子）也有助于SrTiO_3中铁电极化的出现。

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  • 来源
    《Physical review》 |2017年第3期|035301.1-035301.8|共8页
  • 作者

    Konstantin Klyukin; Vitaly Alexandrov;

  • 作者单位

    Department of Chemical and Biomolecular Engineering, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA;

    Department of Chemical and Biomolecular Engineering, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA;

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