Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

The repository contains the inputs and outputs of tight-binding (TB) calculations of ZGNR-C based on PythTB. For each analysed structure one subdirectory is created, labelled as "N-ZGNR-C_a_b_inv_cellα_termination". This corresponds to a N-ZGNR-C(a,b) with inversion center at the unit cell boundary S or L ("inv"), unit cell angle α
("cellα": 60°, 90°, or 120°) and a given unit cell termination (armchair, zigzag or bearded). Each directory contains the atomic structure in xsf and cif format, the PythTB input file, the output as a json file, and the calculated band structure as image file. The json file contains the band structure information (path and eigenvalues), the raw Zak phase in units of π without modulo 2, and the final ℤ2 invariant.