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Phase competition in HfO_2 with applied electric field from first principles

机译：HFO_2中的相位竞争与第一个原则的应用电场

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In this work, the results of first-principles density-functional-theory calculations are used to construct the energy landscapes of HfO_2 and its Y and Zr substituted derivatives as a function of symmetry-adapted lattice-mode amplitudes. These complex energy landscapes possess multiple local minima, corresponding to the tetragonal, oⅢ (Pca2_1), and oⅣ (Pmn2_1) phases. We find that the energy barrier between the nonpolar tetragonal phase and the ferroelectric oⅢ phase can be lowered by Y and Zr substitution. In Hf_(0.5)Zr_(0.5)O_2 with an ordered cation arrangement, Zr substitution makes the oⅣ phase unstable, and it becomes an intermediate state in the tetragonal to oⅢ phase transition. Using these energy landscapes, we interpret the structural transformations and hysteresis loops computed for electric-field cycles with various choices of field direction. The implications of these results for interpreting experimental observations, such as the wake-up and split-up effects, are also discussed. These results and analysis deepen our understanding of the origin of ferroelectricity and field cycling behaviors in HfO_2-based films and allow us to propose strategies for improving their functional properties.
机译：在这项工作中，首先是密度 - 官能理论计算的结果用于构建HFO_2及其Y和Zr取代衍生物的能量景观作为对称适应的晶格模式幅度的函数。这些复合能景观具有多种局部最小值，对应于四方，Ⅲ（PCA2_1）和Oⅳ（PMN2_1）阶段。我们发现，y和zr取代可以降低非极性四方相和铁电OⅢ相之间的能量屏障。在具有有序阳离子布置的HF_（0.5）Zr_（0.5）O_2中，Zr取代使Oⅳ相位不稳定，并且它成为四边形到OⅢ相转变中的中间状态。使用这些能量景观，我们解释具有各种场方向各种选择的电场循环计算的结构转换和滞后回路。还讨论了对解释实验观察的这些结果的影响，例如唤醒和分裂效果。这些结果和分析深化了我们对基于HFO_2薄膜的铁电和现场循环行为的原因，并允许我们提出改善功能性质的策略。

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  • 来源
    《Physical review.B.Condensed matter and materials physics》 |2020年第21期|214108.1-214108.9|共9页
  • 作者

    Y. Qi; Karin M. Rabe;

  • 作者单位

    Department of Physics & Astronomy Rutgers University Piscataway New Jersey 08854 USA;

    Department of Physics & Astronomy Rutgers University Piscataway New Jersey 08854 USA;

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