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

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 position. 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. Program summaryProgram Title: MagneticTBCPC Library link to program files:https://doi.org/10.17632/kws9xbvz3y.1Developer's repository link:https://github.com/zhangzeyingvv/MagneticTBLicensing provisions: GNU General Public Licence 3.0Programming language: MathematicaExternal routines/libraries: ISOTROPY (iso.byu.edu)Nature of problem: Construct the symmetry adapted tight-binding model for the system with arbitrary magnetic space group.Solution method: The symmetry-adapted tight-binding model in this code is based on the Bloch theorem and group representation theory.Additional comments including restrictions and unusual features: This code supports the spinless system and spinful system with collinear or non-collinear magnetization configuration.