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 < vic...@fluor.quimica.uniovi.es> wrote: > * pachineela rambabu <rams....@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 > -- > . . One should not treat others in ways that one would not like > / `' \ to be treated > /(o)(o)\ (Golden rule of ethics) > /`. \/ .'\ > / '`'` \ "Freedom!, freedom!, freedom! After that put whatever > | \'`'`/ | term you like" > | |'`'`| | --Largo Caballero (socialist, spanish president in the exile, > \/`'`'`'\/ shortly before dying) > ==(((==)))===================================+ A person is slave of his > words > ! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences. > ! Departamento de Química Física y Analítica ! > ! Universidad de Oviedo, 33006-Oviedo, Spain ! "Never let your sense of > morals > ! e-mail: <vic...@fluor.quimica.uniovi.es> ! prevent you from doing > what is > ! phone: +34-984080927 fax: +34-985103125 ! right." > +--------------------------------------------+ -- Salvor Hardin, > "Foundation" > GroupPage: <http://azufre.quimica.uniovi.es/> > Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es> > git-hub: <https://github.com/aoterodelaroza> > ORCID: 0000-0003-4585-4627; RID: H-2045-2015 > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > -- *P. Rambabu* PhD Scholor Physics, IIT Hyderabad Mobile: 9074508220.
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