论文标题
从规范转换中的自定位极化子的轻松初始方法
Facile ab initio approach for self-localized polarons from canonical transformations
论文作者
论文摘要
晶体中的电子状态由于强烈的电子（E-PH）相互作用而定位，形成了所谓的小极地。预测小极地的形成和能量学的方法在计算上是昂贵的，要么不适合定量预测。在这里，我们展示了基于规范转换的形式主义，以使用AB Initio E-PH相互作用计算极性形成能量和波函数。比较计算出的极性和带缘能的比较使我们能够确定材料中的电载体是否有利于局部的小极性子在DELEACALIZED BLOCH状态上。由于其计算成本较低，我们的方法可以有效研究小极地的形成和能量，正如我们通过研究碱卤化物，金属氧化物以及过氧化物中的电子和孔极化形成所证明的那样。我们概述了我们计划的改进和扩展，以计算北极星跳跃制度的运输。
Electronic states in a crystal can localize due to strong electron-phonon (e-ph) interactions, forming so-called small polarons. Methods to predict the formation and energetics of small polarons are either computationally costly or not geared toward quantitative predictions. Here we show a formalism based on canonical transformations to compute the polaron formation energy and wavefunction using ab initio e-ph interactions. Comparison of the calculated polaron and band edge energies allows us to determine whether charge carriers in a material favor a localized small polaron over a delocalized Bloch state. Due to its low computational cost, our approach enables efficient studies of the formation and energetics of small polarons, as we demonstrate by investigating electron and hole polaron formation in alkali halides and metal oxides and peroxides. We outline refinements of our scheme and extensions to compute transport in the polaron hopping regime.
