AI 中文总结
本研究针对钙钛矿结构扭曲模拟难题，开发高效计算框架，利用两类模板研究15种成分，揭示结构与成分关系，提出低成本方案评估扭曲对性能的影响。
AI 中文摘要
钙钛矿氧化物因具有成分和结构灵活性，可稳定低对称和高对称相并产生多样物理性质，成为一类重要的、在能源领域有应用前景的材料。在环境条件下，大多数钙钛矿采用由八面体倾斜和B位位移表征的低对称结构。尽管它们很重要，但计算研究大多集中在理想立方相，因为模拟这些结构扭曲仍具挑战性。这种困难源于缺乏能捕捉成分依赖扭曲的定量框架，这些扭曲可通过多种非等价原子位移模式发生，通常需要计算成本高昂的大超胞来探索结构空间。因此，扭曲对低对称钙钛矿稳定性和性能的影响仍未得到充分理解。本研究中，我们开发了一种高效计算框架，用于快速构建和探索低对称与高对称相的成分依赖结构模型。利用对称性约束模板和无约束超胞模板，我们系统研究了15种代表性成分，以揭示成分、超胞大小与形状以及扭曲模式之间的关系。基于这些见解，我们提出了一种稳健且计算成本低的快速结构探索方案，并评估了不同扭曲模式对关键物理性质的影响。
英文摘要
Perovskite oxides have emerged as an important class of material with promising energy applications owing to their compositional and structural flexibility, which enables stabilization of both low- and high-symmetry phases and gives rise to diverse physical properties. Under ambient conditions, most perovskites adopt low-symmetry structures characterized by octahedral tilting and B-site displacements. Despite their importance, computational studies have largely focused on the ideal cubic phase as modeling these distortions remains challenging. The difficulty stems from the absence of a quantitative framework capable of capturing composition-dependent distortions that can occur through multiple non-equivalent atomic displacement modes, often requiring computationally expensive large supercells to explore the structural landscape. Consequently, the influence of distortions on the stability and properties of low-symmetry perovskites remains insufficiently understood. In this work, we develop an efficient computational framework for the rapid construction and exploration of composition-dependent structural models across both low- and high-symmetry phases. Using $\textit{symmetry constrained templates}$ and $\textit{unconstrained supercell templates}$, we systematically investigate 15 representative compositions to uncover relationships between composition, supercell size and shape, and distortion patterns. Based on these insights, we propose a robust and computationally inexpensive protocol for rapid structural exploration and assess the influence of different distortion modes on key physical properties.
Comments29 pages, 11 figures
