High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases
(2021) Physical Review Materials — Vol. 5, n° 3 (2021)
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- Authors
Kahle, Leonid 
Marcolongo, Aris Marzari, Nicola
- Abstract
- We highlight fast Li-ion diffusion in hypothetical tetragonal Li 10 GeP 2 O 12 (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and tetragonal Li 10 GeP 2 S 12 (LGPS). We use extended Car-Parrinello molecular dynamics in the canonical and isobaric-isothermal ensembles, finding first that tetragonal LGPO is dynamically stable, albeit 0.04 Ha/fu above LISICON LGPO. The calculated activation energy for Li-ion diffusion is 0.22 eV, well below the value calculated for LISICON LGPO (0.34 eV), and similar to those for thio-LISICON (0.23 eV) and tetragonal LGPS (0.18 eV). These results indicate that hypothetical tetragonal LGPO, although less stable than its orthorhombic allotrope, shows a room-temperature conductivity comparable to LGPS, and, if synthesized, could make a very attractive Li-ion conductor.
- Affiliations
EPFL
Citations
Materzanini, G., Kahle, L., Marcolongo, A., & Marzari, N. (2021). High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases. Physical Review Materials, 5(3). https://doi.org/10.1103/physrevmaterials.5.035408 (Original work published 2021)