Ab initio study of the low-temperature phases of lithium imide
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Mueller-2010-Ab initio study of t.pdf
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Author(s)
Mueller, Timothy K.
Ceder, Gerbrand
Date Issued
November 2010
Journal
Physical Review B
Publisher
American Physical Society
Citation
Mueller, Tim, and Gerbrand Ceder. “Ab Initio Study of the Low-temperature Phases of Lithium Imide.” Physical Review B 82.17 (2010) : 174307. © 2010 The American Physical Society
Version
Final published version
Abstract
We present a low-temperature structural model for lithium imide (Li[subscript 2]NH) that is consistent with experimental studies. Using the cluster expansion formalism and density-functional theory, we have identified a low-energy crystal structure for lithium imide with 96 atoms per unit cell. This low-energy structure is consistent with experimental diffraction patterns, and we propose that the symmetry of the structure may be increased at finite temperature due to thermal fluctuations. In addition, our results suggest that lithium motion is relatively facile between octahedral and tetrahedral sites, which may help explain how lithium diffuses through this material.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.82.174307
