MagneticTB: A package for tight-binding model of magnetic and non-magnetic materials

TL;DR

MagneticTB is a Mathematica package that generates tight-binding models for magnetic and non-magnetic materials based on their magnetic space groups, aiding in the study of their physical and topological properties.

Contribution

It introduces a new software tool that simplifies the creation of tight-binding models for materials with various magnetic symmetries, integrating symmetry operations and band structure analysis.

Findings

Supports arbitrary magnetic space groups

Enables manipulation of band structures with parameters

Facilitates investigation of topological properties

Abstract

We present a Mathematica program package MagneticTB, which can generate the tight-binding model for arbitrary magnetic space group. The only input parameters in MagneticTB are the (magnetic) space group number and the orbital information in each Wyckoff positions. Some useful functions including getting the matrix expression for symmetry operators, manipulating the energy band structure by parameters and interfacing with other software are also developed. MagneticTB can help to investigate the physical properties in both magnetic and non-magnetic system, especially for topological properties.