27 citations · 86 across the 20 of their papers we have counts for
23 papers
Unifying Low-Frequency Raman and Infrared Signatures across Perovskites
Ethan Berger, Erik Fransson, Apinya Ngoipala +5
Perovskites have been studied for a wide range of applications, from oxide-based ferroelectrics to halide-perovskite photovoltaics. Despite their diverse functionalities, these mat…
Anomalous polar chains in halide perovskites
Erik Fransson, Apinya Ngoipala, Priyanka Deswal +4
Local polar distortions, their collective ordering, and their field-driven reversal have been studied extensively in ferroelectric perovskites for decades. Here we identify an unus…
Machine-learning-guided exploration of domain walls in the hybrid improper ferroelectric Ca3Ti2O7
Ida C. Skogvoll, Erik Fransson, Leo Ö. Westin +4
Ruddlesden-Popper phases are highly tunable and naturally layered structures, in which polarization can arise via a hybrid improper ferroelectric mechanism. This enables a complex…
Strong Impact of Halide Ordering on Structural Phase Transitions in Mixed Perovskites
Felix Uddén, Erik Fransson, Julia Wiktor +3
Mixed halide perovskites are highly versatile semiconductors with applications in photovoltaics, light-emitting diodes, and photodetectors. Understanding their thermodynamic phase…
Interplay of B-Site Off-Centering and Molecular Orientations in the Mixed Hybrid Perovskite MAGe1xSnxI3
Erik Fransson, Apinya Ngoipala, Oskar Öjstedt +3
B-site mixing is a common strategy for tuning properties of halide perovskites. In the lead-free system MAGe1-xSn_xI3, it brings tilting and off-centering into competition. Using l…
Thermal history controls the optoelectronic response of lead halide perovskites through structure and dynamics
Milos Dubajic, Xia Liang, Johan Klarbring +26
Lead halide perovskites are promising optoelectronic materials for photovoltaics, light emission and detection. Their efficiencies in PV now approach the detailed-balance limit, le…
Octahedral Tilting in Halide Double Perovskites: Disentangling Lone-Pair Chemistry and Geometric Effects
Mehmet Baskurt, Erik Fransson, Madeleine Lindvik +2
Halide double perovskites (HDPs) have emerged as promising alternatives to their lead-based counterparts. However, their structural dynamics is less explored than that of conventio…
Revealing the kinetics of interfacial surfactant phase transitions through multiscale simulations and in-situ plasmonic sensing
Esmée Berger, Narjes Khosravian, Ferry Anggoro Ardy Nugroho +3
Surfactant self-assembly at solid-liquid interfaces governs interfacial stability, transport, and reactivity across many technologies, yet resolving interfacial surfactant phases a…
Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZr(S,Se)3
Erik Fransson, Michael Xu, Prakriti Kayastha +6
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due t…
Non-Markovian heat production in ultrafast phonon dynamics
Fredrik Erikssonm Yulong Qiao, Erik Fransson, R. Matthias Geilhufe +1
High-intensity THz laser pulses enable the light-mediated control of lattice vibrations by resonantly driving selected phonon modes. On ultrafast timescales, memory effects influen…
Efficient method for calculation of low-temperature phase boundaries
Lucas Svensson, Babak Sadigh, Christine Wu +1
Understanding phase stability and phase transformations is central to predicting material behavior under varying thermodynamic conditions. One of the earliest and most influential…
qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
Zheyong Fan, Benrui Tang, Esmée Berger +13
Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time sim…
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…
Untangling the Raman spectrum of cubic and tetragonal BaZrO
Petter Rosander, Erik Fransson, Nicklas Österbacka +2
Raman spectroscopy is a widely used experimental technique to study the vibrational properties of solids. Atomic scale simulations can be used to predict such spectra, but trustwor…
Defect-assisted reversible phase transition in mono- and few-layer ReS
George Zograf, Andrew B. Yankovich, Betül Küçüköz +9
Transition metal dichalcogenide (TMD) materials have attracted substantial interest due to their remarkable excitonic, optical, electrical, and mechanical properties, which are hig…
Direct, indirect, and self-trapped excitons in CsAgBiBr
Mehmet Baskurt, Paul Erhart, Julia Wiktor
CsAgBiBr exhibits promising photovoltaic and light-emitting properties, making it a candidate for next-generation solar cells and LED technologies. Additionally, it serves…