Pyrovskite: A software package for the high-throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems

Abstract

The increased computational and experimental interest in perovskite systems comprising novel phases and reduced dimensionality has greatly expanded the search space for this class of materials. In similar fields, unified frameworks exist for the procedural generation and subsequent analysis of these complex condensed matter systems. Given the relatively recent rise in popularity of these novel perovskite phases, such a framework is yet to be created. In this work, we introduce Pyrovskite, an open source software package, to aid in both the high-throughput and fine-grained generation, simulation, and subsequent analysis of this expanded family of perovskite systems. Additionally, we introduce a new descriptor for octahedral distortions in systems, including, but not limited to, perovskites. This descriptor quantifies diagonal displacements of the B-site cation in a BX6 octahedral coordination environment, which has been shown to contribute to increased Rashba–Dresselhaus splitting in perovskite systems.