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.
Miceli, G., Ceriotti, M., Bernasconi, M., Parrinello, M. (2011). Static disorder and structural correlations in the low-temperature phase of lithium imide. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 83(5) [10.1103/PhysRevB.83.054119].
Static disorder and structural correlations in the low-temperature phase of lithium imide
BERNASCONI, MARCO;
2011
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. © 2011 American Physical Society.
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