Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction

Our paper "Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction" is now available on the arXiv preprint server:  http://arxiv.org/abs/1602.08935. We use density-functional theory to study the atomic structure of several hybrid perovskite materials. We identify two stable structures and analyse them in terms of organic-inorganic and van der Waals interactions. The stable structures result from a delicate interplay between the position of the organic cation and the deformation of the inorganic framework like in the chicken-and-egg paradox.