[Pw_forum] regarding to calculate oxidation state

[Mudit Dixit]

Dear RajKamal,
The easiest way to ascribe the oxidation state is looking at the magnetic
moments. The charges, for instance Bader charges, will almost always
different then the "oxidation states". Careful look at the magnetic
moments,  integrated DOS(upto Fermi level) and PDOS will give you the
correct answer.

You can write to me for more details.

Regards,
*************************************************************************
Dr. Mudit Dixit
Post-Doctoral Fellow
Department of Chemistry,
Bar-Ilan University,
Mob:+972-0546122572

************************************************************************

On Thu, Oct 1, 2015 at 12:12 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
>
>
>
> Dear Rajkamal.A.
>
> "Oxidation state" is a chemical concept, that is, a literally meta-physic
> (beyond nature) concept. :-)
>
> In the case of DFT calculations you should first choose a charge
> partitioning scheme, which is a (somewhat arbitrary) method to assign
> charge density to atoms. There are many possible approaches: Lowdin,
> Mulliken, Bader, ... But you will rarely obtain a net charge like 2.0 or
> 4.0 of a Mn(II) or Mn(IV) site in the case of solid state compounds, for a
> series of good reasons that I cannot explain here. Nevertheless you can
> calculate *trends* in charge populations that (if you are not out of luck)
> lead you to assign "oxidation states" to atoms. You may want to read the
> following papers which can enlighten you on this interesting problem:
>
>
>
> Raebiger, H.; Lany, S.; Zunger, A. Nature 2008, 453, 763.
>
> Bo Wang, Shaohong L. Li, and Donald G. Truhlar J. Chem. Theory Comput
> 2014, 10, 5640
>
>
>
> An interesting example regarding Mn oxides is contained in the SI of my
> recent paper
>
>
>
> J. Am. Chem. Soc. 2015, 137, 10254
>
>
>
> HTH
>
> Giuseppe
>
>
>
>
>
> On Wednesday, September 30, 2015 10:18:35 PM Raj kamal wrote:
>
> > dear QE experts
>
> > i am working on Lithium ion batteries. In this i need to calculate
>
> > oxidation state of particular atoms Mn in such as LiMn2O4 materials.
> please
>
> > guide me how to calculate oxidation state for particular material in QE
> and
>
> > tags which i need to use.thanks in advance.
>
>
>
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> Giuseppe Mattioli
>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>
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