论文标题
准二维氧气中的堆叠依赖的铁电和抗抗抗铁电性nbo $ x_3 $
Stacking dependent ferroelectricity and antiferroelectricity in quasi-one-dimensional oxyhalides NbO$X_3$
论文作者
论文摘要
低维铁和极性材料对它们的引人入胜的物理和潜在应用吸引了相当大的关注。基于第一原理的计算，我们在这里研究了一系列准二维铁电的堆叠模式和极性特性：双链氧氧气NBO nbo $ x_3 $（$ x $ = cl，br，br，i）。其双链的几何形状既可以链/内部置换置换量。因此，双链的不同堆叠模式导致四方和单斜晶体中的各种铁电和抗抗逆抗铁相。这些阶段的近端能量可能导致真实材料的多相共存以及静水压力驱动结构相变。它们的自发极化和铁电阶段的压电性很突出，可与商业使用的铁电batio $ _3 $和压电ZnO相当。我们的工作表明，Van der waals NBO $ x_3 $是探索准二维铁电和抗fiferroeleclectricity的有前途的材料。
Low-dimensional ferroelectricity and polar materials have attracted considerable attentions for their fascinating physics and potential applications. Based on first-principles calculations, here we investigate the stacking modes and polar properties of a typical series of quasi-one-dimensional ferroelectrics: double-chain oxyhalides NbO$X_3$ ($X$=Cl, Br, I). The geometry of their double-chains allows both the interchain/intrachain permutation. Thus, different stacking modes of double-chains lead to a variety of ferroelectric and antiferroelectric phases in both the tetragonal and monoclinic crystals. The proximate energies of these phases may lead to multiphase coexistence in real materials, as well as the hydrostatic pressure driving structural phase transition. Their spontaneous polarizations and piezoelectricity of the ferroelectric phases are prominent, comparable to commercially used ferroelectric BaTiO$_3$ and piezoelectric ZnO, respectively. Our work demonstrates that the van der Waals NbO$X_3$ are promising materials for exploring quasi-one-dimensional ferroelectricity and antiferroelectricity.
