论文标题
dabconium perovskite铁电的集体反转对称性破坏机制
Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics
论文作者
论文摘要
Dabconium杂种钙钛矿包括许多最近发现的具有较大自发极化的铁电相。在氢键，共价和应变耦合的背景下，铁电反应的起源已被一般术语合理化。在这里，我们结合了简单理论，蒙特卡洛模拟和密度功能理论计算，以评估这些显微镜成分的能力 - 以及始终存在的通过空间偶极偶联 - 考虑到这些特定系统中极化的出现，而不是其他Hybridperovskites中的偏振。我们的关键结果是，沿$ \ langle111 \ rangle $方向沿$ \ langle111 \ rangle $方向的首选方向的组合以及铁弹性应变偶联驱动驱动驱动器精确地观察到了铁电转变。我们合理化了许多混合钙壶中缺乏极化，并获得了一系列设计规则，以产生仅dabconium家族以外的FE示例。
Dabconium hybrid perovskites include a number of recently-discovered ferroelectric phases with large spontaneous polarisations. The origin of ferroelectric response has been rationalised in general terms in the context of hydrogen bonding, covalency, and strain coupling. Here we use a combination of simple theory, Monte Carlo simulations, and density functional theory calculations to assess the ability of these microscopic ingredients---together with the always-present through-space dipolar coupling---to account for the emergence of polarisation in these particular systems whilst not in other hybrid perovskites. Our key result is that the combination of A-site polarity, preferred orientation along $\langle111\rangle$ directions, and ferroelastic strain coupling drives precisely the ferroelectric transition observed experimentally. We rationalise the absence of polarisation in many hybrid perovskites, and arrive at a set of design rules for generating FE examples beyond the dabconium family alone.
