论文标题

离子导体中的拓扑,氧化态和电荷传输

Topology, oxidation states, and charge transport in ionic conductors

论文作者

Pegolo, Paolo, Baroni, Stefano, Grasselli, Federico

论文摘要

基于从无与伦比电荷运输的拓扑理论和新引入的运输系数衡量不变性原理的概念结合的最新理论进步,已允许连接(和协调)Faraday的离子运输图像 - 每个原子都具有良好的量化性,并具有严格的量化性,并具有严格的分配性,该强度的分配范围均具有良好的范围,该强度是该分配的,该强度是该图片的范围,该量的范围均具有良好的分配。原子贡献。在本文中,我们回顾了这些进展,特别是,通过放松一些一般的拓扑条件,可以在没有任何净离子位移的离子导体中运输电荷。在报道了证实这些发现的数值实验之后,我们在拓扑图像和众所周知的电子传递理论之间引入了新的联系,我们能够与原子轨迹绘制的绝热路径的拓扑联系起来。作为一个重要的副产品,此处审查的结果允许根据导电材料的电子结构的拓扑特性对不同的离子运输方式进行分类。我们最终报告了对能源材料和行星科学的一些最新应用。

Recent theoretical advances, based on a combination of concepts from Thouless' topological theory of adiabatic charge transport and a newly introduced gauge-invariance principle for transport coefficients, have permitted to connect (and reconcile) Faraday's picture of ionic transport -- whereby each atom carries a well-defined integer charge -- with a rigorous quantum description of the electronic charge-density distribution, which hardly suggests its partition into well defined atomic contributions. In this paper we review these progress and in particular that, by relaxing some general topological conditions, charge may be transported in ionic conductors without any net ionic displacements. After reporting numerical experiments which corroborate these findings, we introduce a new connection between our topological picture and the well-known Marcus-Hush theory of electron transfer, which we are able to connect with the topology of adiabatic paths drawn by atomic trajectories. As a significant byproduct, the results reviewed here permit to classify different regimes of ionic transport according to the topological properties of the electronic structure of the conducting material. We finally report on a few recent applications to energy materials and planetary sciences.

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