3 papers
cond-mat.mtrl-sci2026
Raman Signatures of Lithium Ion Dynamics in LLZO Garnet Electrolytes: Atomistic Insights from MD-Raman Calculations
Takeru Miyagawa, Willis O'Leary, Manuel Grumet +4
Lithium lanthanum zirconate (LLZO) garnets are among the most promising solid electrolytes for next-generation batteries owing to their high ionic conductivity, chemical stability,…
cond-mat.mtrl-sci2025
Revealing Fast Ionic Conduction in Solid Electrolytes through Machine Learning Accelerated Raman Calculations
Manuel Grumet, Takeru Miyagawa, Olivier Pittet +4
Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fas…
cond-mat.mtrl-sci2025
Machine-Learning Force Fields Reveal Shallow Electronic States on Dynamic Halide Perovskite Surfaces
Frederico P. Delgado, Frederico Simões, Leeor Kronik +2
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generat…