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research article
Static disorder and structural correlations in the low-temperature phase of lithium imide
2011
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 a 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 the inconsistencies of previous proposals. © 2011 American Physical Society.
Type
research article
Authors
Publication date
2011
Published in
Volume
83
Issue
5
Article Number
054119
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
July 25, 2013
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