Comments (3)
In the direction where you set it to finite, PyBinding will just add the Hamiltonian elements for each of the hopping and onsite energies without doing anything else. So for the armchair nanoribbon, all the darker atoms will be added as normal, and in the y-direction, periodic boundary conditions will be applied where also an additional phase factor exp(ika) will be added to the hoppings.
If you have the amplitudes for the hopping between H and C, you could also add hydrogenated edges to the nanoribbon. But in your case (without hydrogenation), the atoms on the x-edges only have 2 neighbours.
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Thank you so much for your reply and your comments, it is really helpful!
About how we can add the hydrogenated edges to the graphene nanoribbon (or whatever finite materials), I can not found the guide in the tutorial section! Where should I start if I want to add the hydro atom into the edge of the finite material? Thank you!
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Attaching Hodrogen atoms to the lattice, you also need to add onsite and hopping energies. These things are not library specific questions. For more help, please refer to the Gitter page.
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Related Issues (20)
- (removed)
- The calc_conductivity in KPM takes in temperature as a number in the input variables
- Obtaining Atomic Basis Sets for Materials in Source Code HOT 2
- Small question about heatmap-plot of the eigenvalue. HOT 2
- can not install on windows HOT 5
- Addition of Hermitian conjugate HOT 1
- how to use Polygon.contains ? HOT 4
- installation with pip fails HOT 4
- pybinding returns an error for a 1D lattice defined by the book (literally) HOT 1
- Non-hermitian matrix HOT 2
- Pip installation fails on windows HOT 3
- ERROR: Failed building wheel for pybinding HOT 2
- pybinding can not run on MAC with M3 chip. HOT 4
- Modifying specific hoppings HOT 4
- calculation of band structure in the presence of magnetic field HOT 2
- Translational symmetry with generator defined hoppings HOT 1
- Is it possible to write the Hamiltonian into wannier90 format? HOT 3
- Difficulty installing locally (windows 11 & wsl) HOT 3
- What does `translational_symmetry` actually perform? HOT 4
- Problem while installing pybinding HOT 5
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