[Wien] confusion regarding band structure of Graphene

[Lyudmila Dobysheva]

29.12.2022 17:02, shamik chakrabarti wrote:
>                          I have simulated a structure of Graphene 
> monolayer with primitive cell. I am getting DOS & voltage accurately. 
> However, while plotting band structure I am facing a problem. In 
> hexagonal Graphene the band structure can be obtained with 
> Gamma-M-K-Gamma, where K is the dirac point. However, in my primitive 
> cell I am getting a Brillouin Zone of reciprocal lattice & not able to 
> detect the Dirac point.

I am not very good with it, but I'd say you can make your own klist file 
for the band structure. I'd take two files - for the hexagonal with 
Gamma-M-K-Gamma and for the primitive cell, and make the combined one, 
add the GMKG direction, maybe with some necessary factor.

Best wishes and Happy New Year to all!
2020: where is my mask?
2021: where is my QR code?
2022: where are my diapers? Faster!
2023: let it be better!

Lyudmila Dobysheva
------------------
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuka17 at mail.ru (office), lyuka17 at gmail.com (home)