BinPo: An open-source code to compute the band structure of two-dimensional electron systems

TL;DR

BinPo is an open-source Python tool designed for accurate and efficient computation of electronic properties in two-dimensional ABO3 perovskite systems, supporting advanced simulations for materials research and spintronics applications.

Contribution

It introduces a modular, user-friendly code combining Schrödinger-Poisson and Wannier-based tight binding methods for detailed electronic structure calculations.

Findings

High-resolution band structure calculations

Compatibility with first-principles data

Ease of use and low computational cost

Abstract

We introduce BinPo, an open-source Python code to compute electronic properties of two-dimensional electron systems. Its usage is focused on the ABO$_3$ perovskite structure based systems, such as SrTiO$_3$ and KTaO$_3$, because of their increasing impact in materials community and possible applications in spintronic devices. BinPo has a Schr\"odinger-Poisson solver to obtain the self-consistent potential energy in a slab system. The tight binding slab Hamiltonian of the system is created from the transfer integrals in the maximally localized Wannier functions basis, thus reaching a higher accuracy than conventional tight binding methods. The band structure, energy slices, and other properties, along with different projections and orientations can be computed. High resolution and publishable figures of the simulations can be generated. In BinPo, priority has been given to ease-of-use, efficiency, readability and modularity, therefore becoming suitable to produce reliable electronic structures simulations at low computational cost. Along with the code itself, we provide files from first-principles calculations, instructions of use and detailed examples of its wide range of capabilities. We detail the approaches used in the code, so that it can be further exploited and adapted to other problems, such as adding new materials and functionalities which can strength the initial code scopes.