[Wien] Charged cell versus virtual atom?

[Peter Blaha]

I guess it depends on the kind of question you want to answer.

None of those methods will give you a reliable answer where these extra 
electrons go. Surface? Subsurface ? bulk ? localized around Nb or 
delocalized ? Relaxations around Nb ?



Am 01.05.2022 um 22:59 schrieb Laurence Marks:
> As part of a larger problem, I need to simulate a Nb-doped SrTiO3 
> surface, where 1/16 Ti sites is Nb. To first order this is 1/16 extra 
> electrons. There are two ways I can think of to do this:
> a) Charged cell calculation, with extra electrons + background charge.
> b) Virtual atom, where the Ti's have a Z of 22.0625.
> 
> Does anyone have any experience with something similar? I can think of 
> reasons why both have issues, e.g. the extra potential in the vacuum in a).
> 
> N.B., doing a super-duper surface cell with 1/16 Ti changed is too vast.
> 
> -- 
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> "Research is to see what everybody else has seen, and to think what 
> nobody else has thought", Albert Szent-Györgyi
> 
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