QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: AD on August 16, 2017, 19:36

Title: Calculate conduction bands of different layers in atk
Post by: AD on August 16, 2017, 19:36

Hi,

I have a multilayered system with vacuum on top. I calculated dos for the system, and I can see, depending on the fermi energy, where my conduction
and valence bands lie. Can someone tell me how I can calculate the CBM and VBM for different layers in a layered structure?
Can I extract it from the graph just by selecting the individual layers in atk?

Thanks

Title: Re: Calculate conduction bands of different layers in atk
Post by: Anders Blom on August 17, 2017, 02:00

You can project the band structure on a subset of atoms when you set up the band structure calculation.

Title: Re: Calculate conduction bands of different layers in atk
Post by: AD on August 17, 2017, 11:12

Ok, thanks for the suggestion. Is it not possible to extract it just from the dos of the individual layer?
I just want to know the homo and lumo for the individual layers.
 

Quote from: Anders Blom on August 17, 2017, 02:00

You can project the band structure on a subset of atoms when you set up the band structure calculation.

Title: Re: Calculate conduction bands of different layers in atk
Post by: Anders Blom on August 17, 2017, 17:15

Sure