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

[Víctor Luaña Cabal]

* 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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