2 papers
cond-mat.mtrl-sci2025
Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields
Xia Liang, Johan Klarbring, Aron Walsh
Lead halide perovskites (APbX) offer tunable optoelectronic properties but feature an intricate phase-stability landscape. Here we employ on-the-fly data collection and an equi…
cond-mat.mtrl-sci2024
Point defect formation at finite temperatures with machine learning force fields
Irea Mosquera-Lois, Johan Klarbring, Aron Walsh
Point defects dictate the properties of many functional materials. The standard approach to modelling the thermodynamics of defects relies on a static description, where the change…