paper

Stacking-dependent electronic structure of ultrathin perovskite bilayers

arXiv:2411.16497 · doi:10.1103/PhysRevB.111.125131

Abstract

Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moirÃ© 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 Sr $_{2}$ TiO $_{4}$ layers but also provide model parameters for Ca $_{2}$ TiO $_{4}$ and Ba $_{2}$ TiO $_{4}$ .

14 pages, 7 figures, supplementary material