[Wien] spin configuration for charge state

[Komal Bapna]

Dear Prof. Peter
Thank you for your kind reply..

The Density matrix for Co up spin is..
         0.84607  0.00000  0.00000  0.00000 -0.08661
         0.00000  0.92206  0.00000  0.00000  0.00000
         0.00000  0.00000  0.59673  0.00000  0.00000
         0.00000  0.00000  0.00000  0.92206  0.00000
        -0.08661  0.00000  0.00000  0.00000  0.84607
Total electrons: 4.13298

and Density matrix for Co dn spin is:
         0.20583  0.00000  0.00000  0.00000  0.06263
         0.00000  0.80064  0.00000  0.00000  0.00000
         0.00000  0.00000  0.25923  0.00000  0.00000
         0.00000  0.00000  0.00000  0.80064  0.00000
         0.06263  0.00000  0.00000  0.00000  0.20583
Total electrons: 2.27217

This gives me the net spin moment of 1.86 muB on Co.

I understood by changing the occupancies we can change the spin state.
Still I am confused whether I can use these occupation numbers of electrons
in the respective orbitals to find the spin state of Co.Here, total number
of electrons is 6.4, 1.4 electrons higher than the expected value for Co4+
ion. I may consider the extra electrons due to the bonding of Co-O bonds.
But, I am really unable to calculate the spin state from the present
configuration. Please suggest how to calculate spin state for the given
configuration, so that I can modify further.

Thanks and Regards

On Mon, May 9, 2016 at 3:59 PM, Komal Bapna <komal.bapna at gmail.com> wrote:

> Sir,
>
> Its true that we can not generate "ionic" electron density with lstart/dstart. When I tried to modify .inst file according to the Co4+ ionic state, it showed error.
>
> My query is that how can we generate spin state configuration for such an ionic state, it spin states for Co and Co4+ are different and accordingly the magnetic moments.
>
>
> Please suggest.
>
>
> Thanks
>
>
> On Fri, May 6, 2016 at 3:18 PM, Komal Bapna <komal.bapna at gmail.com> wrote:
>
>> Dear Wien users
>>
>> I am working on Sr2CoO4. Here I wanted to study the system with different spin state configuration of Co4+, which is known to be valence state of Co in this system. I could understand how to create:
>>    (a) High-spin configuration
>>    (b) Intermediate spin configuration
>>    (c) Low-spin configuration
>> for the given Co atoms in the .inst file as
>>
>> Co
>> Ar 3
>> 3, 2,2.0  N
>> 3, 2,2.0  N
>> 3,-3,3.0  N
>> 3,-3,0.0  N
>> 4,-1,1.0  N
>> 4,-1,1.0  N   (for HS state)
>> and
>> Co
>> Ar 3
>> 3, 2,2.0  N
>> 3, 2,2.0  N
>> 3,-3,2.0  N
>> 3,-3,1.0  N
>> 4,-1,1.0  N
>> 4,-1,1.0  N  (for IS state)
>>
>>
>> But my query is that .inst file takes Co as neutral atom (9
>> electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is revealed from .inst file now.
>>
>> Please suggest me how to give spin state for Co4+ for this system.
>>
>>
>> Thanks
>>
>>
>>
>> --
>> *Komal*
>>
>
>
>
> --
> *Komal*
>



-- 
*Komal*
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