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首页> 外文期刊>Physical review >Multiferroic nature of intrinsic point defects in BiFeO_3: A hybrid Hartree-Fock density functional study
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Multiferroic nature of intrinsic point defects in BiFeO_3: A hybrid Hartree-Fock density functional study

机译：BiFeO_3本征点缺陷的多铁性：混合Hartree-Fock密度泛函研究

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摘要

To achieve a fundamental understanding of the multiferroic behavior and electronic properties of intrinsic vacancies in BiFeO_3, here we performed first-principles calculations based on hybrid Hartree-Fock density functional theories, which can accurately describe defect electronic structures. Oxygen vacancies, which behave as deep donors with high concentrations under oxygen-poor conditions, reduce the magnetic moments at neighboring Fe ions in the neutral state, while charged oxygen vacancies induce additional ferroelectric polarizations. Cation vacancies, on the other hand, are likely to form under oxygen-rich conditions and result in multiferroic properties distinct from those induced by oxygen vacancies. Bi vacancies act as triple-shallow acceptors and strongly suppress spontaneous polarization regardless of charge states, while Fe vacancies locally interfere with both electric and spin polarization and are thus regarded as multiferroic singular points in BiFeO_3. A rich variety of the multiferroic behavior of vacancies can be systematically understood from the localized/delocalized features of defect states, and the different formation conditions for vacancies provide a strategy to tailor the multiferroic properties of BiFeO_3 through control of the concentration and charge states of vacancies.
机译：为了对BiFeO_3中固有空位的多铁性行为和电子性质有一个基本的了解，在这里我们基于混合Hartree-Fock密度泛函理论进行了第一性原理计算，可以准确地描述缺陷电子结构。氧空位在贫氧条件下表现为高浓度的深供体，可减少中性状态下相邻Fe离子的磁矩，而带电的氧空位则引起额外的铁电极化。另一方面，阳离子空位很可能在富氧条件下形成，并导致不同于铁空位所引起的多铁性。 Bi空位起三层浅受体的作用，并且无论电荷状态如何都强烈抑制自发极化，而Fe空位局部干扰电极化和自旋极化，因此被视为BiFeO_3中的多铁性奇异点。从缺陷状态的局部/离域特征可以系统地理解空位的多种多铁性行为，并且空位的不同形成条件提供了一种通过控制空位的浓度和电荷状态来调整BiFeO_3的多铁性的策略。 。

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  • 来源
    《Physical review》 |2016年第17期|174107.1-174107.10|共10页
  • 作者

    Takahiro Shimada; Takahiro Matsui; Tao Xu; Kou Arisue; Yajun Zhang; Jie Wang; Takayuki Kitamura;

  • 作者单位

    Department of Mechanical Engineering and Science, Kyoto University, Nishikyo-ku, Kyoto 615-8540, Japan;

    Department of Mechanical Engineering and Science, Kyoto University, Nishikyo-ku, Kyoto 615-8540, Japan;

    Department of Mechanical Engineering and Science, Kyoto University, Nishikyo-ku, Kyoto 615-8540, Japan;

    Department of Mechanical Engineering and Science, Kyoto University, Nishikyo-ku, Kyoto 615-8540, Japan;

    Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, China;

    Department of Engineering Mechanics, School of Aeronautics and Astronautics, Zhejiang University, Hangzhou 310027, China;

    Department of Mechanical Engineering and Science, Kyoto University, Nishikyo-ku, Kyoto 615-8540, Japan;

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