[QE-users] Vacancy

[Premkumar Thirumalaisamy]

Look at this review paper discussed about defect formation energy and its
significance elaborately,
https://journals.aps.org/rmp/abstract/10.1103/RevModPhys.86.253



On Tue, Dec 17, 2019 at 10:09 PM Timothy Willard <tcwillar at ncsu.edu> wrote:

> This isn't really a quantum espresso specific question, but are you
> looking for the formation energy of a vacancy defect? Computing that with
> DFT is well documented, there is an archive paper that discusses that:
> https://arxiv.org/abs/1906.06609. Good luck.
>
> On Tue, Dec 17, 2019 at 6:23 AM Pooja Vyas <poojavyas1251995 at gmail.com>
> wrote:
>
>> How to compute energy by creating vacancy in crystal?
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>
>
> --
> Timothy Willard (he/him/his)
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> Undergraduate Research Assistant with the Kemper Group
> North Carolina State University, Department of Physics
> tcwillar at ncsu.edu
> _______________________________________________
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-- 
Regards,
Premkumar T.
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