[QE-users] Fwd: Problem in band gap calculation

[Neelam Swarnkar]

thanks for reply..

On Fri, May 8, 2020 at 5:27 PM pboulet <pascal.boulet at univ-amu.fr> wrote:

> Dear Neelam,
>
> The result you got is not related to the pseudopotential but to the
> functional you used or to the structure.
>
> We calculated some properties of Zn(1-x)Cd(x)Sb  some years ago (FYI:
> CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 (2011)
> 639–642).
>
> We got a band gap of about 0.18 eV with PBE and NC-PSP.  First: are you
> sure your structure is the good one? You should have a small band gap
> around 0.2 eV…
>
> I guess that, in the works you are referring to, the people were using a
> different strategy to get a higher band gap: DFT+U? Hybrid functional?
> TBm-BJ potential?
>
> Best,
> Pascal
>
> Pascal Boulet
> —
> *Professor in computational materials - DEPARTMENT OF CHEMISTRY*
> University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
> F-13013 Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.boulet at univ-amu.fr
>
>
>
>
> Le 8 mai 2020 à 13:10, Neelam Swarnkar <neelamswarnkar35 at gmail.com> a
> écrit :
>
>
> ---------- Forwarded message ---------
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Date: Fri, May 8, 2020, 2:23 PM
> Subject: Re: Problem in band gap calculation
> To: Neelam Swarnkar <neelamswarnkar35 at gmail.com>
>
>
> Please write to the mailing list, not to me
>
> On Fri, May 8, 2020 at 10:24 AM Neelam Swarnkar <
> neelamswarnkar35 at gmail.com> wrote:
>
>> Dear Owner
>>
>> I am new in Quantum espresso calculation, I want to calculate band gap of
>> semiconductor type of material ZnSb , but by using PAW PBE pseudopotential
>> file, i am getting the band gap like a metal material mean band gap
>> overlapped.
>>
>> So i think , i have taken wrong pseudopotential.
>>
>> many other author reported the band gap of ZnSb=0.72 eV or in other paper
>> it is =0.53 to 0.61eV
>>
>> so, please suggest me, what type of pseudopotential have to choose for
>> semiconductor band gap calculation.
>>
>> Regards
>>
>> Neelam Swarnkar
>> Phd scholar
>>
>>
>> On Fri, May 8, 2020, 1:37 PM Paolo Giannozzi <p.giannozzi at gmail.com>
>> wrote:
>>
>>> I have already answered and you ignored my message: DO NOT SEND LARGE
>>> ATTACHMENTS, IN PARTICULAR DO NOT SEND PAPERS.
>>>
>>> On Fri, May 8, 2020 at 9:53 AM Neelam Swarnkar <
>>> neelamswarnkar35 at gmail.com> wrote:
>>>
>>>> Dear owner
>>>>
>>>> Please , permit me to send mail in this group.
>>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> 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/20200508/aa1b6f91/attachment.html>