[Wien] A question in DOS please

[Rocquefelte]

You must multiply the Mn(3d) DOS by the multiplicity factor (number of 
equivalent atoms).
For instance, if Mn atom has 4 equivalent positions, you must multiply 
by 4 the Mn(3d) DOS.
A way to better understand how the case.qtl file is constructed is to 
look inside.
You will see that the Mn(total) include the multiplicity, while 
Mn(orbital s, p, d, or f) is for 1 atom.
Thus DOS(Mn [TOTAL] ) = N * ( DOS[s] + DOS[p] + DOS[d] + ... )
with N the manganese multiplicity.

Best Regards

Xavier



On 05/16/2012 05:54 AM, Qiwen YAO wrote:
> Dear all,
> I have been wondering this for a while: what electrons are contributing to the total DOS for a transition metal atom (Mn, for example)?
>
> For example, for YMnO3, the DOS for Mn I have obtained, is not majoring coming from the 3d electrons - please see attached the images for the Mn and O atoms' DOS, it is even the case for O atoms in the this compound - also see attached one of the O's DOS - red line is the total DOS of the atom, and the blue line is the 3d or 2p electrons for the atom respectively.
>
> I thought that, for the Mn, it is only possible that the DOS comes from all the 3d electrons in this compound, but looking at the image it says otherwise - the 3d electrons isn't even the major contributions to the total DOS of the Mn atoms - why? I did check the p and s electrons' DOS - no contribution from either of them.
>
> I have seen many of such cases in other atoms/compounds.
>
> (note: YMnO3 is a strongly correlated system so I was using LDA+U to do the calculation (with the default U value of 0.5Ry, J=0 again as default in Wien2k). Regardless the accuracy of the calculation, I think at least I am sort of close to the real value of the DOS it needs to be - a gap can be seen that is approx. 1eV (isn't quite close to the real 1.5eV gap but it is there ...).
>
> I would appreciate it very much if anyone can enlighten me in this - that, why, in this example, the Mn's DOS is not mainly coming from the 3d electrons and where the majority of the DOS coming from - apart from a small portion coming from the 3d electrons ? - was it because it was a 'correlated DOS'? meaning, the majority of the DOS for Mn in this case comes from the correlated effects from other electrons?
>
> Thank you for reading.
>
> Looking forward to some feedback.
>
> Kind regards,
>
> Wen
>
> **********************************************************
>
> Dr QiWen YAO
> JSPS Fellow
> Multifunctional Materials Group
> Optical and Electronic Materials Unit
> Environment and Energy Materials Research Division
>
> National Institute for Materials Science
>
> 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
> Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501
>
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