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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…
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…
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…
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…