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arXiv · 1009.1488

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

Giacomo Miceli·Michele Ceriotti·Marco Bernasconi·Michele Parrinello
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Abstract

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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Giacomo Miceli, Michele Ceriotti, Marco Bernasconi, Michele Parrinello. 2010-09-08. Static disorder and structural correlations in the low temperature phase of lithium imide. https://doi.org/10.1103/physrevb.83.054119

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