4 papers
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,…
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…
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…
Accurate Description of Ion Migration in Solid-State Ion Conductors from Machine-Learning Molecular Dynamics
Takeru Miyagawa, Namita Krishnan, Manuel Grumet +3
Solid-state ion conductors (SSICs) have emerged as a promising material class for electrochemical storage devices and novel compounds of this kind are continuously being discovered…