QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dwh on August 21, 2012, 15:11

Title: bandstructure
Post by: dwh on August 21, 2012, 15:11

Hello, everybody. I have some questions when I calculated the band structure of graphene and its derivation. First, I placed graphene on the SiO2 and calculated this system band structure, but ,I did not know, this band structure is graphene band structure or the global system band structure.
The screenshots with graphene above SiO2 and the corresponding py files are given in the accessory. Second, could you help me to check the py file which are Bilayer MoS2 and Bulk MoS2 py files, I am not sure they are right or wrong. The py files are also given in the accessory. Thanks

Title: Re: bandstructure
Post by: Nordland on August 21, 2012, 15:40

I can't open your 7z file, but if you are calculating the band-structure for a configuration, you will get the bandstructure for the entire configuration.

Title: Re: bandstructure
Post by: dwh on August 22, 2012, 03:23

Thank you for your reply.
I reupload the graphene above SiO2 ,Bilayer MoS2 and Bulk MoS2 py files and hope to check its right or wrong.And I have another question about charge transfer.How can I get to the amount of charge transfer
from graphene to SiO2 or from SiO2 to graphene by using ATK?
Thanks very much.