Static disorder and structural correlations in the low temperature phase of lithium imide

Details Static disorder and structural correlations in the low temperature phase of lithium imide Static disorder and structural correlations in the low temperature phase of lithium imide

2010-09-08

arxiv.org/abs/1009.1488v1

Phys. Rev. B 83, 054119 (2011)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.83.054119

Based on ab-initio molecular dynamics simulations, we investigate the low temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still matter of debate. The dynamical simulations reveal a precise correlation in the fractional occupation of Li sites which leads average atomic positions in excellent agreement with diffraction data and solves inconsistencies of previous proposals.

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