275 citations · 707 across the 19 of their papers we have counts for
6 papers · 2 filters
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…
Optical line shapes of color centers in solids from classical autocorrelation functions
Christopher Linderälv, Nicklas Österbacka, Julia Wiktor +1
Color centers play key roles in applications, including, e.g., solid state lighting and quantum information technology, for which the coupling between their optical and vibrational…
Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
Jakub Fojt, Paul Erhart, Christian Schäfer
Plasmonic excitations decay within femtoseconds, leaving non-thermal (often referred to as "hot") charge carriers behind that can be injected into molecular structures to trigger c…
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…