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

研究成果: Article査読

40 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号221901
ジャーナルApplied Physics Letters
95
22
DOI
出版ステータスPublished - 2009

ASJC Scopus subject areas

  • 物理学および天文学(その他)

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