[QE-users] Thermal trap ionizations energy evaluation

[Тимофей Перевалов]

Dear Pietro,
Thank you for your valuable comments. 
But could you explain what it means «electric displacement density»? Is it not «ecutrho» value?
I will check the Makov-Payne corrections in my simulation. Whether the corrections found for the cubic phase can be used, for example, for the monoclinic phase?

Sincerely,
Timofey Perevalov
ISP SBRAS, Russia


> ------------------------------

> Message: 2
> Date: Thu, 23 Jul 2020 18:39:51 +0700
> From: ??????? ????????? <timson at isp.nsc.ru>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Thermal trap ionizations energy evaluation
> Message-ID: <99346235.20200723183951 at isp.nsc.ru>
> Content-Type: text/plain; charset=windows-1251

> Dear QE users and developers,
> I need your help. I am evaluating the thermal ionizations energy of
> O vacancy in HfO2 as it described the article [PRB 75, 205336,
> 2007]. One of the calculation formulas (in adapted form) used:
> (E(perf, q=-1) - E(perf, q=0))  ?  (E(def, q= -1) -  E(def, q= 0)). 
> I know about the compensation background charge presence and I hope
> that its contribution is cancelled since in formulas, there is a
> double subtraction. How true is this? I am exploiting B3LYP
> functional. What should be considered in calculations of this kind?
> The resulting values depend on the supercell size. How do I get rid
> of this? Obviously due to the background charge contribution. The
> calculations with the Makov-Payne correction (for c-HfO2) give
> completely different values and also depend on the on the supercell size.

> Sincerely,
> Timofey Perevalov
> ISP SBRAS, Russia

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-- 
With respect,
Timofey Perevalov                          mailto:timson at isp.nsc.ru