[QE-users] Projected band structure

Oleksandr Motornyi oleksandr.motornyi at polytechnique.edu
Fri Nov 9 11:10:26 CET 2018

Dear Mohammad,

For the projected band structure I suggest you to take a look at 
thermo_pw code https://dalcorso.github.io/thermo_pw/ specifically the 
"scf_2d_bands" option. It well documented and has examples for most 
options. Using it you can get pictures like one in the attachment,  
where yellow shaded zone is the projected bulk band structure, lines are 
the electronic band structure of the gold slab and dots are surface states.

Best regards

On 09/11/18 11:00, Ubaid Mohd wrote:
> Dear users,
>  How to plot the projected electronic band structure of the hetero 
> structure and differentiate the band structure of both the systems? I 
> have plotted the band structure of the composed system 
> (graphene+phosphorene) and want to visualize separately.
> Also, I want to find the Schottky barrier height (SBH) of the 
> metal/semiconductor junction. I have tried a lot to find tutorials for 
> this. Could you please tell me the procedure of finding the SBH using 
> quantum espresso?
> Thanks and regards
> /Mohammad Ubaid/
> /PhD Research Scholar/
> /Department of Physics/
> /Jamia Millia Islamia University/
> /New Delhi - 110025/
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

Oleksandr Motornyi
PhD candidate

Laboratoire de Solides Irradies
Ecole Polytechnique (Palaiseau, France)

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