外延应变钙钛矿中氧八面体旋转轴的大等对称重取向
Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites
摘要：
利用第一性原理密度泛函理论计算，我们发现了一个巨大的双轴应变诱导的八面体旋转轴重取向的斜方钙钛矿倾向于菱面体对称。具有不同八面体旋转幅度的晶体学等效（等对称）结构之间的过渡起源于强应变-八面体旋转耦合可用于钙钛矿和竞争八面体倾斜模式之间的能量等级。通过阐明这些标准，我们认为许多功能钙钛矿将表现出薄膜形式的转变，从而提供了一个新的景观，其中定制高度各向异性的电子响应。
英文摘要：
Using first-principles density functional theory calculations, we discover an anomalously large bi-axial strain-induced octahedral rotation axis reorientation in orthorhombic perovskites with tendency towards rhombohedral symmetry. The transition between crystallographically equivalent (isosymmetric) structures with different octahedral rotation magnitudes originates from strong strain--octahedral rotation coupling available to perovskites and the energetic hierarchy among competing octahedral tilt patterns. By elucidating these criteria, we suggest many functional perovskites would exhibit the transition in thin film form, thus offering a new landscape in which to tailor highly anisotropic electronic responses.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
