One of the most efficient methods available for computing the Density of States (DoS) and the transport properties, specially in samples containing a large number of atoms, is the recursion method explained in Appendix D of “Introduction to Graphene-based Nanomaterials”. Here we provide (by courtesy of Stephan Roche) a numerical code written in fortran and…

Here we provide a simple fortran 90 code that implements the recursive Green’s functions techniques for calculating the self-energy of a semi-infinite lead as described in Appendix C of “Introduction to Graphene-Based Nanomaterials”. To call this routine you must provide an array with matrices containing the hoppings between the layers as well as the diagonal…

ABINIT input files for armchair and zigzag graphene nanoribbons (by courtesy of Jean-Christophe Charlier). These inputs allow to calculate the structural and electronic properties of these GNRs (including spin-polarization in the zigzag case due to the potential magnetization at the edges). The PAW pseudopotentiels for carbon and hydrogen are also included. agnr.in zgnr.in 1h-gga-uspp.paw 6c-gga-uspp.paw  

Python is one of the most versatile languages for coding. It allows fast coding of complex algorithms and the community working with Python is growing at a fast pace. Here we recommend two packages written for python: PythTB: Python Tight-Binding is a package developed at Rutgers University by the group of David Vanderbilt. It allows to compute…