Abduhla Ali Co-Published in the APS Physical Review Journals
POSTED ON: March 17, 2025
Figure 3 from the publication: STO RP1 monolayer band structure: (a) The 12 valence energy bands calculated using DFT are plotted with thin black lines, with the five relevant M-odd bands highlighted in thicker black lines. The zero of the energy scale corresponds to the valence band maximum. (b) The five bands in theM-odd sector described by Eqs. (10)–(13) using MLWF parameters from Table I. (c) The three bands obtained from the simplest model for describing the electronic structure of the STO RP1 oxide unit, namely, the Hamiltonian in Eq. (10) with H(c)k set to zero and remaining parameters given in Table II. (d) Orbital character of the five-band MLWF tight-binding model.
Senior electrical engineering student, Abduhla Ali, has co-published in the American Physical Society’s Physical Review Journals (Vol. 111, Iss.12 – 15 March, 2025). The paper delves into the topic of “Stacking-dependent electronic structure of ultrathin perovskite bilayers.”
For additional information regarding this publication, click the link here.
Abstract
Twistronics has received much attention as a method to manipulate the properties of two-dimensional van der Waals structures by introducing moiré 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 three-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 Sr2 TiO4 layers but also provide model parameters for Ca2 TiO4 and Ba2 TiO4.
