Re: [Kwant] plotting band structure of bulk 2D material along high symmetry lines in the Brillouin zone
Hi Kuangyia,
If I understand your question correctly, I have done this by extracting a Hamiltonian from the wrapped system using hamiltonian_submatrix (with whatever wavevector you want as an argument) and finding the eigenvalues of that matrix. I’ve attached a jupyter notebook that uses kwant to calculate Si’s band structure along high-symmetry directions. In the notebook, cell 6 is the relevant one. That said, others may know a cleaner way to do this.
That said, what is your ultimate goal? If it’s simply to compute band structures of a bulk material, then you can just write down the matrix without kwant and find its eigenvalues. (I’ve attached a second notebook that does that.) I don’t think that kwant simplifies the process. If you want to later want to do some transport simulation, then starting with kwant could prove useful.
-Leon
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Maurer, Leon