[QE-users] Regarding bands

[Giovanni Cantele]

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
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 <http://bands.in/> file as attached files. Please have a look. Experimentally this system has a wide band gap.
> 
> 
> Thanks.
> Satya
> Research Scholar
> IIT Madras.
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