Charged vacancies

[kambiz1983]

Hi,

Dear all,

I have few questions and I am hoping for any comments.

Should an oxygen vacancy on the surface of an oxide be treated as a charged vacancy or as a neutral one??

Should the dipol correction be considered (IDIPOl = 3) ?

How about an oxygen vacancy in the bulk structure ?

Regards

[admin]

It is up to you which setup you will choose.
When working with charged systems be aware of necessary corrections:
(1) Phys. Rev. B 89,045116 (2014)
(2) Phys. Rev. B 91,024107 (2015)
http://cms.mpi.univie.ac.at/vasp-forum/ ... ems#p17539

[kambiz1983]

Thanks a lot. appreciate it.