477 citations · 1.3k across the 32 of their papers we have counts for
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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…
Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials
Penghua Ying, Wenjiang Zhou, Lucas Svensson +10
Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance o…
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…
Impact of Surface Adsorbates and Dimensionality on Templating of Halide Perovskites
Erik Fransson, Julia Wiktor, Paul Erhart
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications, yet a comprehensive understanding of their dynamics is still elusive.…
Construction and sampling of alloy cluster expansions -- A tutorial
Pernilla Ekborg-Tanner, Petter Rosander, Erik Fransson +1
Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related m…