High pressure phase determination and electronic properties of lithiumamidoborane

摘要

In this study we report on the high pressure phase of the promising hydrogen storage material lithiumamidoborane (LiNH₂BH₃), on the basis of density functional theory calculations with generalized gradient approximation. We take the five possible candidate structures, Pbca, Pbcn, Pcca, Pnma, and Pnnm for the high pressure study of LiNH₂BH₃. The corresponding structures are relaxed with respect to fractional atomic coordinates and cell parameters, with the use of fully self-consistent ab initio electronic structure calculations to get the equilibrium parameters and total energies. Then we compare the energies of these phases and find that Pbcn is the most favorable phase at ≈100 GPa. Then we calculate the structural parameters of this phase. Finally, we calculate the density of states, Bader charge analysis, and corresponding electron density of this phase.