[gpaw-users] heterostructure

[Nitin Wadnerkar]

 Hi,
Thank you very much for clarification.
I will be highly appreciated if you could provide me examples for the mentioned  "calculate_qp_correction" and "calculate_qp_energies" functions in the gwqeh.py script of GPAW, may be on same hetero-structure system.
Best regards,Nitin
    On Friday, June 19, 2020, 06:08:10 PM GMT+2, Anders Christian Riis-Jensen <achrii at fysik.dtu.dk> wrote:  
 
  #yiv9818275890 P {margin-top:0;margin-bottom:0;}Hi,
1) The dielectric properties of the monolayer constituting your van der Waals heterostructure are calculated ab-initio (at the level of RPA) for the freestanding monolayers and saved in the dielectric building block. As you say, the layers are coupled together by a Dyson equation. This coupling is purely electrostatically and thus the QEH code does apply any strains to any of the monolayers. This means, the dielectric screening is determined by the lattice constant of the monolayers the dielectric building blocks are build from.
2) There is currently no tutorial on calculating the dielectric screening of the quasi-particle energies. You can look into the "calculate_qp_correction" or "calculate_qp_energies" function in the gwqeh.py script of GPAW. This function calculates the effect on the quasi-particle energies. It takes GW quasi-particle energies as input calculated for each of the freestanding monolayers. If it is still not clear I can provide an example.
best regardsAnders C. Riis-JensenFra: Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
Sendt: 19. juni 2020 14:32
Til: Anders Christian Riis-Jensen <achrii at fysik.dtu.dk>
Emne: Fwd: [gpaw-users] heterostructure 


-------- Videresendt meddelelse --------
Subject:         [gpaw-users] heterostructure
Date:    Mon, 15 Jun 2020 09:40:00 +0000 (UTC)
From:    Nitin Wadnerkar via gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
Reply-To:        Nitin Wadnerkar <wadnerkar_nitin at yahoo.com>
To:      Gpaw-users <gpaw-users at listserv.fysik.dtu.dk>



Hi,

I have couple of doubts relating to MoS2/WSe2 heterostructure tutorial.

1. In one of the steps,  the dielectric building blocks of isolated 
structures are coupled together through a macroscopic Dyson equation. 
This won't take care of lattice match, I presume? If so, then certainly 
strain (due to lattice mismatch) on this heterostructure will affect its 
interlayer exciton binding energy? (correct me if I am wrong to 
understand this).

2. I was looking for performance of GWQEH approach for this 
heterostructure (GW direct gap through its bandstructure). How to 
implement this through GPAW, any documentation/tutorial related this to 
follow?

Best regards,
Nitin
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20200621/9c1929b6/attachment.html>