[QE-users] Regarding Charge density difference

[Satyasiban Dash ph19d005]

Thank You for the response. I have already optimised the structure and
removed top layer, and running for only the bottom part . So all the
remaining atoms needs to be frozen or only ones near the interface will do
the job ?

Its a 3d structure having vacuum along z-axix.

Thank You.

Satya
IIT Madras

On Wed, May 31, 2023 at 12:26 PM Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> 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
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> _______________________________________________
> 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
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