Bilayer material tight-binding in Kwant
Dear Kwant developers, If I want to model a bilayer-type structure like bilayer graphene or phosphorene, do I need to work in three dimensions being the perpendicular lattice constant the interlayer spacing? Or can I still work in two-dimensions since these materials are two-dimensional when the material is periodic in the plane? Thanks in advance for the help! Kind regards, Marc?
Dear Marc, You can do both, it is up to you. One solution is to have two 2D graphene lattices and manually fix the hopping between the two lattices. Best, Xavier
Le 10 oct. 2018 à 10:47, Marc Vila
a écrit : Dear Kwant developers,
If I want to model a bilayer-type structure like bilayer graphene or phosphorene, do I need to work in three dimensions being the perpendicular lattice constant the interlayer spacing? Or can I still work in two-dimensions since these materials are two-dimensional when the material is periodic in the plane?
Thanks in advance for the help!
Kind regards,
Marc
Hi Marc,
Working in 2D is just fine in that case. I think it's also easier, so
unless you have a special need for 3D, I'd recommend to omit the
z-coordinate.
Best,
Anton
On Wed, Oct 10, 2018 at 12:44 PM Marc Vila
Dear Kwant developers,
If I want to model a bilayer-type structure like bilayer graphene or phosphorene, do I need to work in three dimensions being the perpendicular lattice constant the interlayer spacing? Or can I still work in two-dimensions since these materials are two-dimensional when the material is periodic in the plane?
Thanks in advance for the help!
Kind regards,
Marc
participants (3)
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Anton Akhmerov
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Marc Vila
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Xavier Waintal