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cond-mat.mtrl-sci2025
Octahedral tilt-driven phase transitions in BaZrS chalcogenide perovskite
Prakriti Kayastha, Erik Fransson, Paul Erhart +1
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS is the most studied member of this family due to its superior…
cond-mat.mtrl-sci2025
Probing Glass Formation in Perylene Derivatives via Atomic Scale Simulations and Bayesian Regression
Eric Lindgren, Jan Swensson, Christian Müller +1
While the structural dynamics of chromophores are of interest for a range of applications, it is experimentally very challenging to resolve the underlying microscopic mechanisms. G…