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首页> 外文期刊>Physical review >Long-range order imposed by short-range interactions in methylammonium lead iodide: Comparing point-dipole models to machine-learning force fields
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Long-range order imposed by short-range interactions in methylammonium lead iodide: Comparing point-dipole models to machine-learning force fields

机译：通过甲基磷铅碘化物的短距离相互作用施加的远程顺序：将点偶极模型与机器学习力领域的比较

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摘要

The crystal structure of the MAPbI(3) hybrid perovskite forms an intricate electrostatic puzzle with different ordering patterns of the MA molecules at elevated temperatures. For this perovskite three published model Hamiltonians based on the point-dipole (pd) approximation combined with short-range effective interactions are compared to a recently developed machine-learning force field. A molecular order parameter is used to consistently compare the transformation of the antiferroelectric ordering in the orthorhombic phase upon raising the temperature. We show that the ground states and the order-disorder transition of the three models are completely different. Our analysis indicates that the long-range order in the low-temperature orthorhombic phase can be captured by pd-based models with a short cutoff radius, including the nearest and next-nearest neighbor molecules. By constructing effective atomic interactions the ordering can already be described within a 6 angstrom radius. By extracting the coupling energetics of the molecules from density functional theory calculations on MA(x)Cs(1-x)PbI(3) test systems, we show that the pd approximation holds at least for static structures. To improve the accuracy of the pd interaction an Ewald summation is applied combined with a distance dependent electronic screening function.
机译：MAPBI（3）杂交钙钛矿的晶体结构形成复杂的静电拼图，在升高的温度下具有MA分子的不同排序模式。对于这种Perovskite三个公布的模型，基于点偶极（PD）近似与短距离有效交互相结合的哈密顿人与最近开发的机器学习力领域相结合。用于一致地比较在提高正常形成温度时在正交相中进行排出的变离子释放排序的变化。我们表明，三种模型的地面态和秩序转变完全不同。我们的分析表明，低温正交相位中的远程顺序可以通过基于PD的模型来捕获具有短截止半径的PD基础型，包括最近和下一个邻邻分子。通过构建有效的原子相互作用，可以在6埃半径内描述排序。通过在MA（x）CS（1-x）PBI（3）测试系统上的密度函数理论计算中从密度函数理论计算中提取分子的耦合能量，我们表明PD近似至少适用于静态结构。为了提高PD交互的准确性，将EWALD求和与距离相关的电子屏蔽功能相结合。

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