Elucidation of superionic conduction in K <sub>2</sub> NiF <sub>4</sub> -type Ba–Li oxyhydrides from a first-principles molecular dynamics study

The microscopic hydride-ion (H − ) dynamics and superionic conduction characteristics of K 2 NiF 4 -type oxyhydrides, Ba 1.75 LiH 2.7 O 0.9 , were investigated by first-principles molecular dynamics simulations.

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Publication Details

Journal
Journal of Materials Chemistry A
Published
2026-01-01
DOI
https://doi.org/10.1039/d5ta08063k
Primary Topic
Inorganic Fluorides and Related Compounds
Type
article
Field-Weighted Citation Impact
0.00

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article

Elucidation of superionic conduction in K 2 NiF 4 -type Ba–Li oxyhydrides from a first-principles molecular dynamics study

Fumitaka Takeiri, Genki Kobayashi, Jun Haruyama, Osamu Sugino
Journal of Materials Chemistry A
Inorganic Fluorides and Related Compounds
article

Elucidation of superionic conduction in K 2 NiF 4 -type Ba–Li oxyhydrides from a first-principles molecular dynamics study

Fumitaka Takeiri, Genki Kobayashi, Jun Haruyama, Osamu Sugino
article en

Abstract

The microscopic hydride-ion (H − ) dynamics and superionic conduction characteristics of K 2 NiF 4 -type oxyhydrides, Ba 1.75 LiH 2.7 O 0.9 , were investigated by first-principles molecular dynamics simulations.

Journal of Materials Chemistry AVol. 14(14)
Pioneer (United States) (US), Waseda University (JP), RIKEN (JP), The University of Tokyo (JP), Kindai University (JP)
Japan Society for the Promotion of Science
Openalex Percentile: Top 95%
Inorganic Fluorides and Related Compounds
DOIOpen Access PDFOpenAlex
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Elucidation of superionic conduction in K <sub>2</sub> NiF <sub>4</sub> -type Ba–Li oxyhydrides from a first-principles molecular dynamics study — Fumitaka Takeiri, Genki Kobayashi, et al. · Journal of Materials Chemistry A (2026) | TGRS Research Map | TGRS