Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moir\'e patterns through a relative rotation between two layers. Here we begin a theoretical exploration of twistronics beyond the realm of van der Waals materials by developing a first-principles description of the electronic structure and interlayer interactions of ultrathin perovskite bilayers. We construct both an ab initio tight-binding model as well as a minimal 3-band effective model for the valence bands of monolayers and bilayers of oxides derived from the Ruddlesden-Popper phase of perovskites, which is amenable to thin-layer formation. We illustrate the approach with the specific example of Sr2TiO4 layers but also provide model parameters for Ca2TiO4 and Ba2TiO4 .
@article{arxiv.2411.16497,
title = {Stacking-dependent electronic structure of ultrathin perovskite bilayers},
author = {Daniel T. Larson and Daniel Bennett and Abduhla Ali and Anderson S. Chaves and Raagya Arora and Karin M. Rabe and Efthimios Kaxiras},
journal= {arXiv preprint arXiv:2411.16497},
year = {2025}
}