Diffuse and doubly split atom occupation in hexagonal LiBH4

Tamio Ikeshoji, Eiji Tsuchida, Kazutaka Ikeda, Motoaki Matsuo, Hai Wen Li, Yoshiyuki Kawazoe, Shin Ichi Orimo

Research output: Contribution to journalArticle

38 Citations (Scopus)

Abstract

A theoretical study has been performed to explain problems in the structural analysis of LiBH4 and its recently discovered superionic conductance. First-principles molecular dynamics simulations for the high temperature (hexagonal) phase show doubly split and diffuse occupation in the c -direction at Li and B sites, respectively. Li hopping within the split sites and libration of H atoms are also found. These dynamics are supported by the Rietveld analysis showing atomic displacement ellipsoids for Li and B atoms.

Original languageEnglish
Article number221901
JournalApplied Physics Letters
Volume95
Issue number22
DOIs
Publication statusPublished - Dec 18 2009
Externally publishedYes

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occupation
libration
ellipsoids
structural analysis
atoms
molecular dynamics
simulation

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Cite this

Ikeshoji, T., Tsuchida, E., Ikeda, K., Matsuo, M., Li, H. W., Kawazoe, Y., & Orimo, S. I. (2009). Diffuse and doubly split atom occupation in hexagonal LiBH4. Applied Physics Letters, 95(22), [221901]. https://doi.org/10.1063/1.3264953

Diffuse and doubly split atom occupation in hexagonal LiBH4. / Ikeshoji, Tamio; Tsuchida, Eiji; Ikeda, Kazutaka; Matsuo, Motoaki; Li, Hai Wen; Kawazoe, Yoshiyuki; Orimo, Shin Ichi.

In: Applied Physics Letters, Vol. 95, No. 22, 221901, 18.12.2009.

Research output: Contribution to journalArticle

Ikeshoji, T, Tsuchida, E, Ikeda, K, Matsuo, M, Li, HW, Kawazoe, Y & Orimo, SI 2009, 'Diffuse and doubly split atom occupation in hexagonal LiBH4', Applied Physics Letters, vol. 95, no. 22, 221901. https://doi.org/10.1063/1.3264953
Ikeshoji T, Tsuchida E, Ikeda K, Matsuo M, Li HW, Kawazoe Y et al. Diffuse and doubly split atom occupation in hexagonal LiBH4. Applied Physics Letters. 2009 Dec 18;95(22). 221901. https://doi.org/10.1063/1.3264953
Ikeshoji, Tamio ; Tsuchida, Eiji ; Ikeda, Kazutaka ; Matsuo, Motoaki ; Li, Hai Wen ; Kawazoe, Yoshiyuki ; Orimo, Shin Ichi. / Diffuse and doubly split atom occupation in hexagonal LiBH4. In: Applied Physics Letters. 2009 ; Vol. 95, No. 22.
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