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quanshengwu / wannier_tools

WannierTools: An open-source software package for novel topological materials. Full documentation:
http://www.wanniertools.org
GNU General Public License v3.0
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slab Hamiltonian for top and bottom surfaces #45

Open elementh11 opened 6 years ago

elementh11 commented 6 years ago

Is it possible to build a slab Hamiltonian (with a construction like in Eq. 10 in Comp. Phys. Comm. 242, 405) that will separately describe the top and bottom surfaces? I would like to diagonalize H{slab,top} and H{slab, bottom} to get E vs k for each surface...

quanshengwu commented 6 years ago

Yes, It is possible. However, you have to diagonalize H_slab{both surface} first. Then select the surface states for top or bottom according to the surface projections. Last, you need to project the H_slabb{both surface} onto the surface state eigenvectors to get an effective model. In principle, this is the same as the procedure to deduce surface Hamiltonian from the bulk k.p model.

elementh11 commented 5 years ago

Thank you for your reply. I'm not sure I understand how to separate the top and bottom surface states. After I diagonalize H_slab{both surface}, how do I know which eigenvalues correspond to the top surface and which ones to the bottom surface?