First-principles study of the high-temperature phase of Li2NH

First-principles study of the high-temperature phase of Li2NH

On the basis of ab initio molecular dynamics simulations, we propose that the Fm3̄m symmetry of the high-temperature (above 356 K) phase of Li 2NH results from dynamical disorder due to fast diffusion of Li interstitials and a slower diffusion of Li vacancies. Still, most of the NH groups point tetr...

书目详细资料
Main Authors:	Miceli, G, Ceriotti, M, Angioletti-Uberti, S, Bernasconi, M, Parrinello, M
格式:	Journal article
语言:	English
出版:	2011

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