[QE-users] Regarding charge transfer analysis (SOUMYAKANTA PANDA)

[Marcelo Albuquerque]

Hi dear Mr. Panda.

Actually, the main way to perform such a task (I believe, but I may be
wrong), in your case is to do the Bader analysis.

A very good explanation on that, including the references, can be found in
the Henkelman's group website:
https://theory.cm.utexas.edu/henkelman/research/bader/
In there, you can also find their code, which I believe you have already
seen in other publications on the topic.

Another very good technique would be the Yu and Trinkle Method, which is
implemented in the CRITIC2 post-processing package:
https://aoterodelaroza.github.io/critic2/examples/example_11_01_simple-integration/
Also, you will find the Bader analysis there.

There's still another good technique, which is the charge density
difference, $\Delta \rho$, if you want. There's a thread in this Mailing
List concerning this topic, whereon Leonid Kahle answered a user's
question, which was very helpful for me:
https://lists.quantum-espresso.org/pipermail/users/2019-June/042992.html


I hope it can help you.

Best of luck.

*      Marcelo Albuquerque*

*         Ph.D. Student*

*       Physics Institute*

*Universidade Federal Fluminense (UFF)*
*       Niterói/RJ - Brazil*



On Wed, Nov 25, 2020 at 8:00 AM Soumyakanta Panda wrote:

>
> Hi users
> As i am new to quantum espresso so i don't know how to calculate charge
> transfer across the interface of a heterostructure. can you provide some
> example files or hands-on tutorials  on charge transfer analysis.
>
> Best Regards,
> Soumyakanta Panda
> Research Scholar
> Nano Magnetism and Magnetic Materials Laboratory
> IIT Bhubaneswar
>
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