High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases

We highlight fast Li-ion diffusion in hypothetical tetragonal ${\mathrm{Li}}_{10}{\mathrm{GeP}}_{2}{\mathrm{O}}_{12}$ (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and ${\mathrm{Li}}_{10}{\mathrm{GeP}}_{2}{\mathrm{S}}_{12}$ (LGPS). use extended Car-Parrinello molecular dynamics canonical isobaric-isothermal ensembles, finding first that LGPO is dynamically stable, albeit 0.04 Ha/f.u. above LISICON LGPO. The calculated activation energy for 0.22 eV, well below value (0.34 eV), similar those thio-LISICON (0.23 eV) LGPS (0.18 eV). These results indicate although less stable than its allotrope, shows room-temperature conductivity comparable LGPS, and, if synthesized, could make very attractive conductor.