[Wien] Reg: How to change the Oxidation state of an element in a compound

[pachineela rambabu]

Dear Dr. Victor,
                     I am looking for the bandstructure of a compound in
which the mixed valence state exists  for an element between +2 and +3
states. Now I want to find the bandstructure for both +2 and +3 states,
that is why I asked the question in the forum.

thanks,


On Tue, Jul 17, 2018 at 1:10 PM, Víctor Luaña Cabal <
victor at fluor.quimica.uniovi.es> wrote:

> * pachineela rambabu <rams.hcu at gmail.com> [2018-07-17 09:35:49 +0530]:
> > Dear Users,
> >                 I am working on CaCdGe compound. I want to do the
> > calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from
> > Wien2k.
>
> Rambabu,
>
> Solid state is made of neutral molecules. In gas phase you can think of a
> +3 charged molecule. In a solid that's not realistic. You must design or
> determine a crystalline structure in which the oxidation state of the atom
> you want to study appears. Even your language "How to get 3+ from Wien2k"
> makes the spine tremble. Have you received any kind of instruction on
> solid state?
>
> May I recommend you a nice book on the subject?
>
> Richard M. Martin, "Electronic structure", basic theory and practical
> methods, (Cambridge University Press, 2004)
>
>
> Good luck,
>             Víctor Luaña
> --
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-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
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