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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…
Predicting the Thermal Behavior of Semiconductor Defects with Equivariant Neural Networks
Xiangzhou Zhu, Patrick Rinke, David A. Egger
The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationa…
Machine Learning Accelerates Raman Computations from Molecular Dynamics for Materials Science
David A. Egger, Manuel Grumet, Tomáš Bučko
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of R…
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…
The Effect of Overdamped Phonons on the Fundamental Band Gap of Perovskites
Xiangzhou Zhu, David A. Egger
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not under…
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…
Disentangling the Effects of Structure and Lone-Pair Electrons in the Lattice Dynamics of Halide Perovskites
Sebastián Caicedo-Dávila, Adi Cohen, Silvia G. Motti +8
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects…