Exercises
Computational Materials Science
Prof. K. Held
Sheet 1
LDA bandstructure of graphene
Use the Wien2K code to calculate the bandstructure of graphene (honeycomb lattice, i.e. hexagonal with 2 C in unit cell and lattice constant a = 4.64 bohr, s.
sketch). Show that the dispersion around the Fermi energy is linear.
The steps to this end will be discussed in the exercise hour.
You can also follow the QuickStart section of the user guide available at http://www.wien2k.at/reg user/textbooks
If you still have time calulate the density distribution.
Explore your own paths, e.g., other physical quantities such as the Dirac cones, Wan- nier function projection onto a tight-binding Hamiltonian, other materials, compare LAPW and APW+lo results or LDA and GGA, convergence w.r.t. many parameters ...