Transferable classical force field for pure and mixed metal halide perovskites parameterized from first principles

Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In this work we present a transferable classical force field to describe the mixed hybrid perovskite MA_xFA_{1-x}Pb(Br_yI_{1-y})_3 for variable composition (\forall x,y \in [0,1]). The model... Show more