Representing doping of graphene, band structures
Posted: Fri Jul 05, 2013 12:18 am
Good day,
I have been learning how to perform calculations using VASP for some research on graphene and I had a question regarding doping materials in general. How does one represent doping within VASP? For example, how can we create the POSCAR files to show atom substitution or application on a metal substrate?
Also, is anyone acquainted with plotting 3D band structures? I have been using p4vasp for creating diagrams, but I have seen a few plots in 3D.
Any hints or references would be appreciated.
I have been learning how to perform calculations using VASP for some research on graphene and I had a question regarding doping materials in general. How does one represent doping within VASP? For example, how can we create the POSCAR files to show atom substitution or application on a metal substrate?
Also, is anyone acquainted with plotting 3D band structures? I have been using p4vasp for creating diagrams, but I have seen a few plots in 3D.
Any hints or references would be appreciated.