[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table

[Qingyun Mao]

Dear Xavier,

Thank you for your reply!

Regards,
Qingyun

Sent from my iPad

On Mar 9, 2013, at 1:14 AM, Rocquefelte  
wrote:

> Many other posts have been sent more recently. Search the word "virtual" and 
> not "VCA". 
> 
> The idea is that you replace an atom defined by a nucleus +Z surrounded by Z 
> electrons, by an effective atom defined by a nucleus Zeff = Z+x  surrounded 
> by Z+x electrons. Such an effective   treatment can only be done for 
> neigboring atoms, which have the same number of core electrons for instance 
> and similar radii...
> Indeed, remember the Slater approach (effective nucleus). The screening is 
> defined by the inner electrons Zeff = Z - Sigma, and the way the nucleus is 
> screened defines all the properties of the   atom. In your case the 
> valence electrons of La and Nb feel a completely different effective nucleus 
> (the screening is too much different) and a mixing of these two atoms cannot 
> be simply   treated by an effective nucleus. In a way VCA is a 
> perturbative approach and could give results only if the atoms are not too 
> far in the periodic table. 
> 
> In addition, as already explained by Peter in previous posts it should be 
> used only for "non-active" electrons in the valence band (like Sr2+/La3+), 
> but not for active ones (like O/F) ...
> 
> In your case, I will use a supercell approach and to insure that you didn't 
> create an artificial order you must try different models and compare them in 
> terms of total energy, DOS, properties... 
> 
> Best Regards
> 
> Xavier
> 
> 
> 
> 
> 
>  valence electrons/core charge
> 
> 
> Le 3/9/2013 1:11 AM, Qingyun Mao a ?crit :
>> Dear Prof. Blaha and wien users,
>> 
>> Recently I am trying to do calculations on systems like La(x)Nb(1-x)O(y). I 
>> searched in the mailing list and the earliest comments showed up was posted 
>> around 2004. I saw comments like: "VCA in WINE2k is only possible between 
>> neighboring elements, like Na-Mg or Ba-La." But I have not seen any 
>> explanation for that yet.
>> 
>> May I ask the reason why we cannot use VCA for atoms which are not neighbors 
>> (like La and Nb) in periodic table? Thanks a lot!
>> 
>> Regards,
>> Qingyun Mao
>> 
>> School of Applied and Engineering Physics
>> Cornell University
>> 
>> 
>> 
>> 
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table

[Rocquefelte]

Many other posts have been sent more recently. Search the word "virtual" 
and not "VCA".

The idea is that you replace an atom defined by a nucleus +Z surrounded 
by Z electrons, by an effective atom defined by a nucleus Zeff = Z+x  
surrounded by Z+x electrons. Such an effective treatment can only be 
done for neigboring atoms, which have the same number of core electrons 
for instance and similar radii...
Indeed, remember the Slater approach (effective nucleus). The screening 
is defined by the inner electrons Zeff = Z - Sigma, and the way the 
nucleus is screened defines all the properties of the atom. In your case 
the valence electrons of La and Nb feel a completely different effective 
nucleus (the screening is too much different) and a mixing of these two 
atoms cannot be simply treated by an effective nucleus. In a way VCA is 
a perturbative approach and could give results only if the atoms are not 
too far in the periodic table.

In addition, as already explained by Peter in previous posts it should 
be used only for "non-active" electrons in the valence band (like 
Sr2+/La3+), but not for active ones (like O/F) ...

In your case, I will use a supercell approach and to insure that you 
didn't create an artificial order you must try different models and 
compare them in terms of total energy, DOS, properties...

Best Regards

Xavier





  valence electrons/core charge


Le 3/9/2013 1:11 AM, Qingyun Mao a ?crit :
> Dear Prof. Blaha and wien users,
>
> Recently I am trying to do calculations on systems like 
> La(x)Nb(1-x)O(y). I searched in the mailing list and the earliest 
> comments showed up was posted around 2004. I saw comments like: "VCA 
> in WINE2k is only possible between neighboring elements, like Na-Mg or 
> Ba-La." But I have not seen any explanation for that yet.
>
> May I ask the reason why we cannot use VCA for atoms which are not 
> neighbors (like La and Nb) in periodic table? Thanks a lot!
>
> Regards,
> Qingyun Mao
>
> School of Applied and Engineering Physics
> Cornell University
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table

[Qingyun Mao]

Dear Prof. Blaha and wien users,

Recently I am trying to do calculations on systems like La(x)Nb(1-x)O(y). I
searched in the mailing list and the earliest comments showed up was posted
around 2004. I saw comments like: "VCA in WINE2k is only possible between
neighboring elements, like Na-Mg or Ba-La." But I have not seen any
explanation for that yet.

May I ask the reason why we cannot use VCA for atoms which are not
neighbors (like La and Nb) in periodic table? Thanks a lot!

Regards,
Qingyun Mao

School of Applied and Engineering Physics
Cornell University
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