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...
| Main Authors: | , , , , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
2011
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