八面体
铁电性
凝聚态物理
材料科学
维数之咒
多铁性
竞赛(生物学)
离子
氧气
算法
物理
机器学习
结晶学
计算机科学
电介质
化学
光电子学
量子力学
生物
生态学
作者
Yajun Zhang,Jie Wang,Philippe Ghosez
标识
DOI:10.1103/physrevlett.125.157601
摘要
The competition between polar distortions and ${B\text{O}}_{6}$ octahedra rotations is well known to be critical in explaining the ground state of various $AB{\mathrm{O}}_{3}$ perovskites. Here, we show from first-principles calculations that a similar competition between interlayer rumpling and rotations is playing a key role in layered Ruddlesden-Popper (RP) perovskites. This competition explains the suppression of oxygen octahedra rotations and hybrid improper ferroelectricity in ${A}_{3}{B}_{2}{\mathrm{O}}_{7}$ compounds with rare-earth ions in the rocksalt layer and also appears relevant to other phenomena like negative thermal expansion and the dimensionality determined band gap in RP systems. Moreover, we highlight that RP perovskites offer more flexibility than $AB{\mathrm{O}}_{3}$ perovskites in controlling such a competition and four distinct strategies are proposed to tune it. These strategies are shown to be promising for designing new multiferroics. They are generic and might also be exploited for tuning negative thermal expansion and band gap.
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