[Wien] Magnetic Moment of Nonmagnetic Atom

[santhy kathirvelu]

Dear all,
   
      Regarding this I have also doubt.  I want to calculate the energy of Al in FCC structure.  The primitive cell of FCC-Al has one atom.  Then I have to do the spin polarization calculation?  For Ti in HCP structure, have two atoms.  There also I have to apply spin polarization calculation or not?
   
  thanks in advance.
   
  Regards,
  Santhy Jaiker
  
Thomas Mazet <thomas.mazet at lcsm.uhp-nancy.fr> wrote:
  Dear All,

Just to be complete, hoping not to add confusion. In 'real world' C 
isolated atom is diamagnetic. That is found when applying the 
Russel-Saunders coupling (two Hund's rules + spin orbit coupling). 
That's not possible to reach this diamagnetic ground state with a 
single-electron approach.

A question : can someone help me to install Wien2k (ifc and mkl too) on 
my Ubuntu 6.06 system ?

Thanks

Thomas
> Dear Konstantin,
>
> The electronic configuration of a carbon atom is 1s2 2s2 2p2, meaning 
> that the 2p orbital is not fully occupy. By respecting the Hund's 
> rule, you should have 2 electrons in spin up configuration in the 2p 
> orbital. For this reason, an atomic calculation based on the carbon 
> element should lead to a non-zero difference between spin up and down 
> density. As a consequence, Wien2k output will give you a magnetic 
> moment that only reflects the spin state of the carbon atom. This 
> magnetic moment is an atomic moment nothing else. It seems that you 
> are making a confusion between atomic magnetic moment and long range 
> magnetism. Hope that this answer will be helpful.
>
> Regards
>
> Xavier Rocquefelte
>
>
>
> Konstantin Nefedev a écrit :
>> Dear Stefaan,
>> 
>> How is possible that for nonmagnetic single isolated atom of Carbon I 
>> have
>> 
>> MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
>> :/*MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.56850
>> /*:*MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.95199
>> *:*MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 1.52049
>> *
>> ???
>> 
>> >That means the -1.96 Ry is the 2s, and -0.218 is the 2p. >From your
>> >output, it can be seen you did a non-spin-polarized calculation (which
>> >is wrong!), then both eigenvalues are doubly occupied, and you do have
>> >indeed 2s^2 2p^2, with the 2p eigenvalue equal to the Fermi energy.
>>
>> >The FAQ clearly mentions that free atom calculations should be done
>> >spin-polarized (you will see this will lower the energy compared to 
>> your
>> >non-spin-polarized :ENE).
>>
>> >Stefaan
>>
>> I have used for nonmagnetic isolated atom of C the spin polarized 
>> calculations (in agreement with your recommendations and FAQ) ,
>> and of course now I have magnetic moment of the nonmagnetic atom!!!
>> 
>> From band structure I can be seen that for spin up and for spin down 
>> there is different energy flat levels for 2s and 2p, that is 
>> properties of magnetic materials.
>> 
>> Could you please say what do you think about this?
>> 
>> Regards,
>> Konstantin
>> 
>> 
>> 
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-- 
-------------------------
Thomas MAZET 
Laboratoire de Chimie du Solide Minéral (UMR 7555)
Université Henri Poincaré
BP 239 54506 Vandouevre-lès-Nancy Cedex
FRANCE
Tel. : +33-(0)3-83-68-46-77
Fax : +33-(0)3-83-68-46-11
-------------------------

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