WannierTools: An open-source software package for novel topological materials

• DOI: 10.1016/j.cpc.2017.09.033
• Publication Date: 2017-10-18T19:15:15Z
• Authors: QuanSheng Wu; ShengNan Zhang; Hai-Feng Song; Matthias Troyer; Alexey A. Soluyanov
• Keywords: Condensed Matter - Mesoscale and Nanoscale Physics; 530 Physics; 1708 Hardware and Architecture; General Physics and Astronomy; FOS: Physical sciences; 10192 Physics Institute; Computational Physics (physics.comp-ph); 01 natural sciences; 3100 General Physics and Astronomy; Hardware and Architecture; Mesoscale and Nanoscale Physics (cond-mat.mes-hall); 0103 physical sciences; Physics - Computational Physics

We present an open-source software package WannierTools, a tool for investigation of novel topological materials. This code works in the tight-binding framework, which can be generated by another software package Wannier90. It can help to classify the topological phase of given materials by calculating the Wilson loop and can get the surface state spectrum which is detected by angle-resolved photoemission (ARPES) and in scanning tunneling microscopy (STM) experiments. It also identifies positions of Weyl/Dirac points and nodal line structures, calculates the Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone.<br/>The supplementary files (WannierTools source and documentation) can be downloaded from https://github.com/quanshengwu/wannier_tools<br/>