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 9.66  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.
Tekin
Adem
A
Informatics Institute, Istanbul Technical University, 34469 Maslak, Istanbul, Turkey. adem.tekin@be.itu.edu.tr
Caputo
Riccarda
R
Züttel
Andreas
A