27 citations · 86 across the 20 of their papers we have counts for
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Thermal Stabilization of Defect Charge States and Finite-Temperature Charge Transition Levels
Tobias Hainer, Ethan Berger, Esmée Berger +3
Point defects introduce localized electronic states that critically affect carrier trapping, recombination, and transport in functional materials. The associated charge transition…
Diverse polymorphism in Ruddlesden-Popper chalcogenides
Prakriti Kayastha, Erik Fransson, Paul Erhart +1
Ruddlesden-Popper (RP) chalcogenides are stable, non-toxic candidates for optoelectronic or thermoelectric applications. The structural diversity of RP oxides is already exploited…
Predicting neutron experiments from first principles: A workflow powered by machine learning
Eric Lindgren, Adam J. Jackson, Erik Fransson +6
Machine learning has emerged as a powerful tool in materials discovery, enabling the rapid design of novel materials with tailored properties for countless applications, including…
Mumott -- a Python package for the analysis of multi-modal tensor tomography data
Leonard C. Nielsen, Mads Carlsen, Sici Wang +4
Small and wide angle x-ray scattering tensor tomography are powerful methods for studying anisotropic nanostructures in a volume-resolved manner, and are becoming increasingly avai…
Revealing the Low Temperature Phase of FAPbI using A Machine-Learned Potential
Sangita Dutta, Erik Fransson, Tobias Hainer +4
FAPbI is a material of interest for its potential in solar cell applications, driven by its remarkable optoelectronic properties. However, the low-temperature phase of FAPbI$_3…
NEP89: Universal neuroevolution potential for inorganic and organic materials across 89 elements
Ting Liang, Ke Xu, Eric Lindgren +16
While machine-learned interatomic potentials offer near-quantum-mechanical accuracy for atomistic simulations, many are material-specific or computationally intensive, limiting the…
A Morphotropic Phase Boundary in MAFAPbI: Linking Structure, Dynamics, and Electronic Properties
Tobias Hainer, Erik Fransson, Sangita Dutta +2
Understanding the phase behavior of mixed-cation halide perovskites is critical for optimizing their structural stability and optoelectronic performance. Here, we map the phase dia…
Dynasor 2: From Simulation to Experiment Through Correlation Functions
Esmée Berger, Erik Fransson, Fredrik Eriksson +4
Correlation functions, such as static and dynamic structure factors, offer a versatile approach to analyzing atomic-scale structure and dynamics. By having access to the full dynam…