论文标题
BI2W2O9：潜在的抗抗抗抗抗弧菌阶段
Bi2W2O9: a potentially antiferroelectric Aurivillius phase
论文作者
论文摘要
铁电钨的基于基于钨的氧化物是自然稳定的超晶格结构，其中A位置缺陷的钙钛矿块[WNO3N+1] -2（n = 1，2，3，...）与荧光岩类晶状体氧化物（Bi2o2] +2 [bi2o2] +2沿C-axiS沿C-轴心）。在n = 2 Bi2W2O9相中，平面内的抗多极失真主导了基态对称性的争议。在这里，我们使用第一原理密度函数理论计算和实验的组合表明，基态是PNAB对称性的非极性相。我们探讨了亚稳态相的能量和在该n = 2 Aurivillius相中的抗fiferroelelectricity的潜力。
Ferroelectric tungsten-based Aurivillius oxides are naturally stable superlattice structures, in which A-site deficient perovskite blocks [WnO3n+1]-2 (n = 1, 2, 3, ...) interleave with fluorite-like bismuth oxide layers [Bi2O2]+2 along the c -axis. In the n = 2 Bi2W2O9 phase, an in-plane antipolar distortion dominates but there has been controversy as to the ground state symmetry. Here we show, using a combination of first-principles density functional theory calculations and experiments, that the ground state is a non-polar phase of Pnab symmetry. We explore the energetics of metastable phases and the potential for antiferroelectricity in this n=2 Aurivillius phase.
