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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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Edge states #14

Closed sfragkos closed 6 years ago

sfragkos commented 6 years ago

Hello sir If i want to study the edge states of a material, for example 1T' MoTe2, should i take it's bulk or monolayer? If i take the monolayer, how am i supposed to see the side surface since my KPOINTS file is an 21x21x1 grip? Is it possible?

sfragkos commented 6 years ago

I'm talking about 1T' MoTe2 because they say that the 1 monolayer is topological insulator.

quanshengwu commented 6 years ago

For a 2D material, you could think it as a 3D material like what you treat it in the DFT simulations. But if you are interested in the edge states of a 2D material, you should look at the side surface like (010) 0r (100).

sfragkos commented 6 years ago

Thanks for your answer But, whats the right way? Should i treat it normally like a 2D or like a 3D.

quanshengwu commented 6 years ago

You can think like this. There is no 2D material in VASP simulation. You always treat it as a 3D material with weak coupling along the z direction. You can treat it the same way when you use WannierTools.

RAGRAGUI commented 6 years ago

hello, I wish to work 2D materials with quantum espresso and wannierTools, than what I can edit in the examples that makes by VASP ?. because quantum espresso processes 2D materials directly.