[QE-users] Regarding bands

[Satyasiban Dash ph19d005]

Yes . Thank you for the clarification. I am trying to match (0001) surface.
But I have observed upon relaxing ZnO loosing its symmetry and this may be
due to the polar surfaces but experimentally we do observe a band gap. I
have also tried dipole correction but results are same. But if I remove Si
its giving a gap. Is there anyway to reproduce it with Si (001).

On Thu, 28 Apr, 2022, 4:55 pm Giovanni Cantele, <
giovanni.cantele at spin.cnr.it> wrote:

> Dear Satya,
>
> it is not that easy (at least for me) to provide an answer to your
> question using the data you have provided. Maybe the output files (of scf
> and bands) and a plot of your band structure might help to infer if there
> is any issue in your calculation.
>
> However, before wondering whether you get a metal whereas experiments
> measure a gap, you should also check that you are simulating a system that
> is as close as possible to the experimental one (in terms of thickness
> and/or surface orientation of both ZnO and Si, and so on). As far as the
> atomic positions are concerned, they look reasonable. It seems (if I’m not
> wrong) that you are trying to match a Si(100) surface with a ZnO(0001)
> surface, aren’t you? Is this what you expect?
>
> 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
>
>
> On 28 Apr 2022, at 07:09, Satyasiban Dash ph19d005 <
> ph19d005 at smail.iitm.ac.in> wrote:
>
> Dear Users
>  I have been trying to calculate a heterostructure with a slab model. I
> have followed most of the examples given in the forum and tried it still I
> am getting a metallic band structure. I have used the K-path generation
> tool provided in "material project" website  to generate k-path. I have
> given the scf and bands.in file as attached files. Please have a look.
> Experimentally this system has a wide band gap.
>
>
> Thanks.
> Satya
> Research Scholar
> IIT Madras.
> <scf.in><job576185.pw.in>_______________________________________________
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