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research article
First-Principles Determination of the Ground-State Structure of LiBH4
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. © 2010 The American Physical Society.
Type
research article
Web of Science ID
WOS:000278150100036
Authors
Publication date
2010
Published in
Volume
104
Issue
21
Article Number
215501
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
March 3, 2015
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