[QE-users] Regarding Charge density difference

[Giovanni Cantele]

If you want to visualize the charge density variations induced by the
formation of the interface, once you have the optimized structure of the
heterostructure and
its charge density rho_tot, you have to make, at frozen atomic positions
two more scf calculations, obtained from the former by removing one layer
at a time, thus obtaining
let's say rho_1 and rho_2. What you're looking for is then easily computed
from rho_tot - rho_1 - rho_2.

In this way, you just visualize charge density reconstruction induced by
the interface, getting rid of contributions related to geometry changes
induced by the presence of
the interface itself. This is because if you change the structure, the
result would be harder visualized.

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 30 mag 2023 alle ore 22:19 Satyasiban Dash ph19d005 <
ph19d005 at smail.iitm.ac.in> ha scritto:

> Dear users,
>
> I am planning to calculate charge density difference at interface of a
> heterostructure. So I underwent relaxation of cell ,then scf of hetero
> structure, so here are my small doubts
>
> 1. Do I need to delete one layer and calculate scf with same lattice cell
> and atomic position and do the same for other layer later ?
>
> 2. Instead of above approach do I need to make a complete different
> structure of upper or lower layer and take scf then rho ?
>
>
> Thank You.
>
>
> Satya
> PhD Scholar
> IIT Madras
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230531/56a4de64/attachment.html>