钙钛矿(结构)
反平行(数学)
材料科学
凝聚态物理
反铁电性
极化(电化学)
从头算
结晶学
物理
化学
量子力学
光电子学
物理化学
磁场
电介质
铁电性
作者
Tao Ma,Z. Hugh Fan,Bin Xu,Tae Hoon Kim,Ping Lü,L. Bellaïche,M. J. Kramer,Xiaoli Tan,Lin Zhou
标识
DOI:10.1103/physrevlett.123.217602
摘要
Complex polar structures of incommensurate modulations (ICMs) are revealed in chemically modified ${\mathrm{PbZrO}}_{3}$ perovskite antiferroelectrics using advanced transmission electron microscopy techniques. The Pb-cation displacements, previously assumed to arrange in a fully compensated antiparallel fashion, are found to be either antiparallel, but with different magnitudes, or in a nearly orthogonal arrangement in adjacent stripes in the ICMs. Ab initio calculations corroborate the low-energy state of these arrangements. Our discovery corrects the atomic understanding of ICMs in ${\mathrm{PbZrO}}_{3}$-based perovskite antiferroelectrics.
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