1. Stacking-dependent electronic structure of ultrathin perovskite bilayers
- Author
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Larson, Daniel T., Bennett, Daniel, Ali, Abduhla, Chaves, Anderson S., Arora, Raagya, Rabe, Karin M., and Kaxiras, Efthimios
- Subjects
Condensed Matter - Materials Science ,Condensed Matter - Mesoscale and Nanoscale Physics - Abstract
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 Sr$_2$TiO$_4$ layers but also provide model parameters for Ca$_2$TiO$_4$ and Ba$_2$TiO$_4$ ., Comment: 14 pages, 7 figures, supplementary material
- Published
- 2024