<div dir="auto">Some of the cobaltites (+Sr) have Co in between 2+ and 3+; maybe some of the nickelates as well.<div dir="auto"><br></div><div dir="auto">N.B., you had a a typo; Ca 3+ is impossible in compounds.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Jul 17, 2018, 3:52 AM pachineela rambabu <<a href="mailto:rams.hcu@gmail.com">rams.hcu@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div>Dear Dr. Victor, <br>
</div>
<div> 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.</div>
<div><br>
</div>
<div>thanks,</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Tue, Jul 17, 2018 at 1:10 PM, Víctor Luaña Cabal <span dir="ltr">
<<a href="mailto:victor@fluor.quimica.uniovi.es" target="_blank" rel="noreferrer">victor@fluor.quimica.uniovi.es</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
* pachineela rambabu <<a href="mailto:rams.hcu@gmail.com" target="_blank" rel="noreferrer">rams.hcu@gmail.com</a>> [2018-07-17 09:35:49 +0530]:<br>
<span>> Dear Users,<br>
> I am working on CaCdGe compound. I want to do the<br>
> calculation with Ca in 2+ and 3+ oxidation states. How to get 3+ from<br>
> Wien2k.<br>
<br>
</span>Rambabu,<br>
<br>
Solid state is made of neutral molecules. In gas phase you can think of a<br>
+3 charged molecule. In a solid that's not realistic. You must design or<br>
determine a crystalline structure in which the oxidation state of the atom<br>
you want to study appears. Even your language "How to get 3+ from Wien2k"<br>
makes the spine tremble. Have you received any kind of instruction on<br>
solid state?<br>
<br>
May I recommend you a nice book on the subject?<br>
<br>
Richard M. Martin, "Electronic structure", basic theory and practical<br>
methods, (Cambridge University Press, 2004)<br>
<br>
<br>
Good luck,<br>
Víctor Luaña<br>
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-- <br>
<div class="m_-2192048919013546240gmail_signature" data-smartmail="gmail_signature">
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<div><b>P. Rambabu</b><br>
</div>
PhD Scholor<br>
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<div>Physics, IIT Hyderabad<br>
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Mobile: 9074508220.<br>
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