First-principles determination of the ground-state structure of LiBH4

Adem Tekin*, Riccarda Caputo, Andreas Züttel

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)

Abstract

The potential energy surface of LiBH4 is investigated by a ground-state search method based on simulated annealing and first-principles density functional theory calculations. A new stable orthogonal structure with Pnma symmetry is found, which is 9.66kJ/mol lower in energy than the proposed Pnma structure by Soulié et al.. For the high-temperature structure, we suggest a new monoclinic P2/c structure, which is 21.26kJ/mol over the ground-state energy and shows no lattice instability.

Original languageEnglish
Article number215501
JournalPhysical Review Letters
Volume104
Issue number21
DOIs
Publication statusPublished - 24 May 2010

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