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

[Laurence Marks]

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.hcu at 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 <
> 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
>> --
>>     .  .     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:  <victor at 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
>>
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>>
>
>
>
> --
> *P. Rambabu*
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220.
>
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