68 citations · 199 across the 9 of their papers we have counts for
4 papers · 1 filter
Revealing the free energy landscape of halide perovskites: Metastability and transition characters in CsPbBr and MAPbI
Erik Fransson, J. Magnus Rahm, Julia Wiktor +1
Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crystal structure from degr…
Spontaneous Oxygen Vacancy Ionization Enhances Water Oxidation on BiVO
Nicklas Österbacka, Hassan Ouhbi, Francesco Ambrosio +1
The influence of surface oxygen vacancies on the oxygen evolution reaction on bismuth vanadate is studied using hybrid density functional theory. Our findings reveal the thermodyna…
Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations
Julia Wiktor, Erik Fransson, Dominik Kubicki +1
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge…
Phase transitions in inorganic halide perovskites from machine learning potentials
Erik Fransson, Julia Wiktor, Paul Erhart
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials…