Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 224, Issue -, Pages 405-416Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2017.09.033
Keywords
Novel topological materials; Topological number; Surface state; Tight-binding model
Funding
- Microsoft Research
- Swiss National Science Foundation through the National Competence Center in Research MARVEL
- Swiss National Science Foundation through the National Competence Center in Research QSIT
- ERC Advanced Grant SIMCOFE
- National Natural Science Foundation of China [11404024]
- NSF-China [11074174]
- National High Technology Research and Development Program of China [2015AA01A304]
- Science Challenge Project [JCKY2016212A502]
Ask authors/readers for more resources
We present an open-source software package Wannier Tools, 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 material 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: BIAS (http://www/netlib.org/blas) LAPACK (http://www.netlib.org/lapack) Nature of problem: Identifying topological classificatiOns of crystalline systems including insulators, semimetals, metals, and studying the electronic properties of the related slab and ribbon systems. Solution method: Tight-binding method is a good approximation for solid systems. Based on that, Wilson loop is used for topological phase classification. The iterative Green's function is used for obtaining the surface state spectrum. (C) 2017 Elsevier BV. All rights reserved.
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