[Wien] LSDA+U on Yb compounds

[Gerhard Fecher]

Did you check youre energy window , maybe the unoccupied f is shifted too high above eF and is not longer seen in your DOS plot ?
(in case, increase it from the default 1.5 Ry to about 3.5 Ry)

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Stefaan Cottenier
Gesendet: Mi 26.07.2006 17:02
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] LSDA+U on Yb compounds
 

Can you verify explicitely whether you have 13 or 14 4f-electrons? Do  
this by looking at the partial charges for f (:QTL), or by summing the  
diagonal elements of the up and dn density matrices, or by looking at  
the value of the integrated partial f-dos at the fermi level in  
case.outputt (and preferably do it by all three methods, they should  
give the same answer).

If you really have 14 electrons, you might have ended up with divalent  
Yb. If you have 13 electrons, perhaps your unoccupied state is diffuse  
and not at first sight recognizable as a peak.

Stefaan

> I am performing LSDA+U calculations on a series of Yb compounds in which the
> valence of Yb is close to 3+. I was expecting to get a splitting between the
> occupied and unoccupied 4f states, but my DOS only shows the occupied
> 4f-states located well below the Fermi level, without any empty 4f-states.
> I'm doing the following:
>
> runsp_lapw  -cc 0.001;
> runsp_lapw -so -cc 0.001;
> runsp_lapw -so -orb -cc 0.001.
>
> for DOS I do:
> x lapw1 -orb -up/dn
> x lapwso -up -orb
> x lapw2 -qtl -so -up/dn.
>
>
> It also seems that with LSDA+U there is no difference between -up and -dn
> states. (and I'm not using runsp_c_lapw).
> Is there any wien2k user who was able to observe the empty 4f states of Yb,
> located at or above Fermi level?
>
> Thanks,
> Zsolt Rak
>
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>



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
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B-3001 Leuven (Belgium)

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fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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