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

2010/09/08 by Giacomo Miceli, Michele Ceriotti, Marco Bernasconi +1 · 1 citation
Chemical Engineering · Chemistry · Materials Science · Physics and Astronomy · #Ammonia Synthesis and Nitrogen Reduction #Hydrogen Storage and Materials #Inorganic Chemistry and Materials #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.83.054119

published as Phys. Rev. B 83, 054119 (2011)

arxiv created 2010/09/08 · openalex publication_date 2011/02/28 · arxiv updated 2011/07/12 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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 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.

Citations

• Generalized Gradient Approximation Made Simple
• Separable Dual Space Gaussian Pseudo-potentials
• Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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