TY - JOUR

T1 - WannierTools

T2 - An open-source software package for novel topological materials

AU - Wu, Quan Sheng

AU - Zhang, Sheng Nan

AU - Song, Hai Feng

AU - Troyer, Matthias

AU - Soluyanov, Alexey A.

PY - 2018/3

Y1 - 2018/3

N2 - 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 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: •BLAS (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.

AB - 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 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: •BLAS (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.

KW - Novel topological materials

KW - Topological number

KW - Surface state

KW - Tight-binding model

KW - SURFACE-BAND CALCULATIONS

KW - HGTE QUANTUM-WELLS

KW - SINGLE DIRAC CONE

KW - SIMPLE SCHEME

KW - ENERGY-BANDS

KW - PHASE

KW - INSULATORS

KW - BULK

KW - TOOL

UR - http://www.scopus.com/inward/record.url?scp=85034810073&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/wanniertools-opensource-software-package-novel-topological-materials

U2 - 10.1016/j.cpc.2017.09.033

DO - 10.1016/j.cpc.2017.09.033

M3 - статья

AN - SCOPUS:85034810073

VL - 224

SP - 405

EP - 416

JO - Computer Physics Communications

JF - Computer Physics Communications

SN - 0010-4655

ER -