First-Principles Determination of the Ground-State Structure of LiBH4

Tekin A., Caputo R., Zuettel A.

PHYSICAL REVIEW LETTERS, vol.104, no.21, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 104 Issue: 21
  • Publication Date: 2010
  • Doi Number: 10.1103/physrevlett.104.215501
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Istanbul Technical University Affiliated: Yes


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 Soulie 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.