铈修饰的 CaBi2Nb2O9 基 Aurivillius 铁电体增强了铁电性

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Solid State Communications Pub Date : 2024-09-21 DOI:10.1016/j.ssc.2024.115705

Hong-Ting Lu, Ji-Chao Li, Chun-Ming Wang, Jian Liu, Tian-Ci Wu, Guang-Rui Yang

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引用次数: 0

摘要

利用第一性原理计算研究了掺杂 Ce 对 Aurivillius 结构 CaBi2Nb2O9（CBN）铁电性的影响。计算了 Ce 取代 Bi 位点模型和 Ce 取代 Ca 位点模型的形成能，发现前者比后者更稳定。由于掺杂 Ce 的长程效应，Ce/Bi 模型的 NbO6 八面体畸变增大。通过分析部分态密度（PDOS）、Bader 电荷和电子局域函数（ELF），发现掺杂 Ce 后引入了额外的电子，并转移到 O2、O5、Nb 和 Bi 原子上。因此，额外电子增强了 O2-Nb、O5-Bi 和 O2-Bi 的电子轨道杂化，与本征 CBN 相比，轨道杂化的增强是自发极化（Ps）增强的主要原因。这些发现可作为今后研究铋层结构铁电体（BLSFs）的理论参考。

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Ferroelectricity enhanced by cerium modified CaBi2Nb2O9-based Aurivillius ferroelectrics

The first-principles calculations are employed to investigate the Ce doping effects on the ferroelectricity of the Aurivillius-structured CaBi₂Nb₂O₉ (CBN). The formation energy is calculated for the Ce substituting the Bi site model and the Ce substituting the Ca site model, it is noted that the former is more stable than the latter. The NbO₆ octahedron distortion of the Ce/Bi model is increased due to the long-range effect of the Ce doping. By analyzing the partial density of states (PDOS), the Bader charge and the electron localization function (ELF), it is found that the extra electrons are introduced by the Ce doping, and transferred to the atoms of O2, O5, Nb and Bi. Thus, the electronic orbital hybridizations of O2-Nb, O5-Bi, and O2-Bi are enhanced by the extra electrons, and the enhancement of the orbital hybridization is the main reason of the enhancement of the spontaneous polarization (P_s) comparing with intrinsic CBN. These findings could be used as a theoretical reference for future researches on the bismuth layer-structured ferroelectrics (BLSFs).

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.