Some of the cobaltites (+Sr) have Co in between 2+ and 3+; maybe some of the nickelates as well.
N.B., you had a a typo; Ca 3+ is impossible in compounds. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Tue, Jul 17, 2018, 3:52 AM pachineela rambabu <rams....@gmail.com> wrote: > 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/ >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__azufre.quimica.uniovi.es_&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=uHXx92HcdKfSIN4IQdv2ME902hkgqkKd7PdoqSQIvsE&e=> >> > >> Articles: <http://scholar.google.com/citations?user=Ibl1BWAAAAAJ&hl=es >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__scholar.google.com_citations-3Fuser-3DIbl1BWAAAAAJ-26hl-3Des&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=IHltZevh9o00hEunyo7AHHsJIYcdvb4QVOVJtP5Mb6I&e=> >> > >> git-hub: <https://github.com/aoterodelaroza >> <https://urldefense.proofpoint.com/v2/url?u=https-3A__github.com_aoterodelaroza&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=8EYi__zuWvVL5fqhDCfRBYYZ9dwwm2BI3FagHuIPGY8&e=> >> > >> 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 >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=p5zTMDbQe3wogUm5gZGor6PCdHDRudjPlLlhB4_OoSg&e=> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=3LDD5WsJ3_l1-WcNmjgprlRTa26sKlB4QyNlL4UDWhA&s=uCvH_4H3z0D5u4nVhBQYVPV9DlupiXA8ysjQB6jAmZg&e=> >> > > > > -- > *P. Rambabu* > PhD Scholor > Physics, IIT Hyderabad > Mobile: 9074508220. >
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