27 citations · 86 across the 20 of their papers we have counts for
12 papers · 1 filter
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…