Strain_graphene

Project information

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)".

Python graphene bandgap

+ 3 more

5 Commits
1 Branch
0 Tags

README

Created on

May 15, 2024

Copy SSH clone URLgit@gitlab.com:ransell.d/strain_graphene.git
Copy HTTPS clone URLhttps://gitlab.com/ransell.d/strain_graphene.git