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

[pachineela rambabu]

Dear Prof. Laurence,
                             thank you very much for the reply.

thanks,

On Tue, Jul 17, 2018 at 4:17 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> 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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>


-- 
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
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