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

Quansheng Wu,ShengNan Zhang,Haifeng Song,M. Troyer,A. Soluyanov

Published 2017 in Computer Physics Communications

ABSTRACT

Abstract 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 Mostofi et al. (2008). It can help to classify the topological phase of a 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(BZ). Program summary Program title: WannierTools Program Files doi: http://dx.doi.org/10.17632/ygsmh4hyh6.1 Licensing provisions: GNU General Public Licence 3.0 Programming language: Fortran 90 External routines/libraries used: • BLAS ( http://www/netlib.org/blas ) • LAPACK ( http://www.netlib.org/lapack ) Nature of problem: Identifying the topological classifications of crystalline systems including insulators, semimetals, metals, and studying the electronic properties of the related slabs and ribbons systems. Solution method: Tight-binding method is a good approximation for solid system. Based on that, Wilson loop is used for topological phase classification. The iterative Green’s function is used for obtaining the surface state spectrum.

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