S

strain engineering

A python script to easily apply uniaxial stress (along the x-axis) to graphene and run a DFT simulation using FHI-aims. After running the script, a bandstructure+DOS plot called "aimsplot.png" should be created. The bandgap should be printed to the file "bandgap.dat" The output file from FHI-aims should also contain the calculated stress, which can be used to get the Young's modulus of pristine graphene. This script was created for the course - "simulations and new materials (MTEK0024)".