Dear Siesta Users,
I am working on a system with a
hexagonal lattice, and I want to plot the bandstructure for the same.
I read online at: https://lampx.tugraz.at/~hadley/ss1/bzones/hexagonal.php
that the high symmetry points of the first Brillouin zone of a simple
hexagonal lattice are:
Γ: (0,0,0)
M: (1/2,0,0)
K: (2/3,1/3,0)
H: (2/3,1/3,1/2)
A: (0,0,1/2)
L: (1/2,0,1/2)
These points are in the fractional format. I want to plot the
bandstructure using these points.
In the fdf file, we must declare the BandLinesScale. For these
co-ordinates, would the format be : ReciprocalLatticeVectors or pi/a ?
Also, for plotting the bandstructure, do we need to make a cyclic path, for
example, Γ->M->K->Γ ? Or can we stop at Γ->M->K as well?
I would be grateful if anyone can help me out in this. Thank you for your
time.
Regards,
Ritwik Vatsyayan
Pre-Final Year Undergraduate
Electronics and Communication Engineering
Indian Institute of Technology, Guwahati
