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review article

Topology, Oxidation States, and Charge Transport in Ionic Conductors

Pegolo, Paolo
•
Baroni, Stefano
•
Grasselli, Federico  
August 17, 2022
Annalen Der Physik

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, these progresses are reviewed; in particular, it is shown how, 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, a new connection between the topological picture and the well-known Marcus-Hush theory of electron transfer is introduced in terms of 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. Finally, a few recent applications to energy materials and planetary sciences are reported.

  • Details
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Type
review article
DOI
10.1002/andp.202200123
Web of Science ID

WOS:000841143500001

Author(s)
Pegolo, Paolo
Baroni, Stefano
Grasselli, Federico  
Date Issued

2022-08-17

Publisher

WILEY-V C H VERLAG GMBH

Published in
Annalen Der Physik
Article Number

2200123

Subjects

Physics, Multidisciplinary

•

Physics

•

charge transport quantization

•

electrical conduction

•

green-kubo theory

•

ionic conductors

•

topological quantum numbers

•

markov random-processes

•

irreversible-processes

•

electrical-conductivity

•

statistical-mechanics

•

reciprocal relations

•

molecular-dynamics

•

water

•

polarization

•

phase

•

approximation

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
August 29, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/190351
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