title: First-principles determination of the ground-state structure of LiBH4.
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 9.66  kJ/mol lower in energy than the proposed Pnma structure by Soulié et al. [J. Alloys Compd. 346, 200 (2002)]. For the high-temperature structure, we suggest a new monoclinic P2/c structure, which is 21.26  kJ/mol over the ground-state energy and shows no lattice instability.
authors.affiliation: Informatics Institute, Istanbul Technical University, 34469 Maslak, Istanbul, Turkey. adem.tekin@be.itu.edu.tr
authors.forename: Adem
authors.initials: A
authors.lastname: Tekin
authors.forename: Riccarda
authors.initials: R
authors.lastname: Caputo
authors.forename: Andreas
authors.initials: A
authors.lastname: Züttel