[Pw_forum] How simulate atoms of same element with different oxidation number in compounds?

[Ary Junior]

Hi,

Search for "constrained DFT" and you will find some documents that would be
useful for you, like this one

http://theossrv1.epfl.ch/Main/OxidationStates

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

On Sun, Apr 16, 2017 at 1:06 PM, Máximo Ramírez <aquiles011 at gmail.com>
wrote:

> Dear,
>
> I'm interested in simulate metal oxide that has two different valence
> state (oxidation number) in the same compound.
>
> For example:
>
> Is well-known from experimental results that spinel compounds have Mn ions
> with valence +3 and +4, LiMn3+Mn4+O4.
>
> How can I simulate this behavior in QE?
>
> And also, How can I post-process the two atoms like were different?
>
> Thank in Advance!
>
>
> <https://www.researchgate.net/publication/245108648_Factors_affecting_Li_mobility_in_spinel_LiMn_2O_4-A_first-principles_study_by_GGA_and_GGA_U_methods>
> --
> Sincerely,
>
> Máximo Ramírez
> Research Assistant
> Nanotechnology Laboratory, INTEC
> Santo Domingo, Dominican Republic
>
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