First-principles determination of the K-conductivity pathways in KAlO2

Maxim Peskov, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


Investigation of novel fast ion-conducting materials requires an accurate description of the ionic diffusion. The tiling method proposed by Blatov and coworkers, based on geometric characteristics, is a viable alternative to molecular dynamics simulations, allowing us to build models of the pathway system in crystal structures; however, the reliability is limited. Using first-principles simulations, we calculate the potential barriers of the ionic migration between voids in the structure of KAlO2 with local framework distortions and compare the results with those of the tiling method. We estimate the potential barriers for complex ion-conducting channels including several hopping distances. The effect of Coulomb interaction between charge carriers located in adjacent pathways on the potential barriers is discussed, and the effects of the framework flexibility are analyzed. Quantitative results on the potential barriers of ionic diffusion in a crystal structure and its dependence on the shape of the channels are important for assessing the potential of a specific compound. © 2015 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)9092-9098
Number of pages7
JournalThe Journal of Physical Chemistry C
Issue number17
StatePublished - Apr 21 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • General Energy
  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials


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