TB2J: a python package for computing magnetic interaction parameters

TL;DR

TB2J is an open-source Python package that automates the calculation of magnetic interaction parameters from density functional theory outputs, facilitating high-throughput magnetic material research.

Contribution

It introduces a user-friendly, automated tool for computing magnetic interactions using Green's function method from various DFT outputs, enhancing research efficiency.

Findings

Automates magnetic interaction calculations from DFT data.

Supports integration with Wannier90 and localized orbital codes.

Enables high-throughput magnetic material analysis.

Abstract

We present TB2J, a Python package for the automatic computation of magnetic interactions, including exchange and Dzyaloshinskii-Moriya interactions, between atoms of magnetic crystals from the results of density functional calculations. The program is based on the Green's function method with the local rigid spin rotation treated as a perturbation. As input,the package uses the output of either Wannier90, which is interfaced with many density functional theory packages,or of codes based on localized orbitals. A minimal user input is needed, which allows for easy integration into high-throughput workflows. The package is open source under BSD 2-Clause license, available at https://github.com/mailhexu/TB2J.