Topology, Oxidation States, and Charge Transport in Ionic Conductors

Abstract: 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.

Object Details

• Location: Deutsche Nationalbibliothek Frankfurt am Main
• Extent: Online-Ressource
• Language: Englisch

References and Relationships

• Bibliographic citation: Topology, Oxidation States, and Charge Transport in Ionic Conductors ; day:17 ; month:08 ; year:2022 ; extent:15 ; Annalen der Physik ; (17.08.2022) (gesamt 15)

Contributors, Places and Time

• Creator: Pegolo, Paolo ; Baroni, Stefano ; Grasselli, Federico

Further information

• DOI: 10.1002/andp.202200123
• URN: urn:nbn:de:101:1-2022081715292388544570
• Rights: Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
• Last update: 15.08.2025, 7:24 AM CEST