[Wien] Too large orbital polarization with orbital polarization potential Vop

[Stefaan Cottenier]

And additionally, it is known that with this orbital polarization method
one easily gets orbital moments which are too large.

Stefaan


> You may not compare directly the values of the orbital moment you
> find with 
> Wien to those with other programms. The reason is that your values
> will most 
> probably depend on the RMT settings (you can try to go from nearly
> touching 
> spheres to smaller ones to see what I mean.) So check how much
> magnetic 
> moment you have in the interstitial.
> Most probably the orbital to spin moment ratio may be good to be
> compared.
> Note that the integration algorithm in FPLMTO as used in the PRB you
> mention 
> is different. 
> 
> 
> 
> Am Dienstag, 30. August 2005 09:30 schrieb
> yasuharu_shiraishi at fujifilm.co.jp:
> > Dear Wien-users,
> > 
> >   Now I calculate FePt ternaly ordered alloy on spin-polarization
> >   with spin-obit interaction and orbital polarization potential
> Vop.
> >   I want to calculate orbital moment accurately as possible as I
> can.
> >   I calculate orbital moment of FePt on spin-polarization
> >   with spin-orbit interaction and orbital polarization.
> >   Orbital polarization potential Vop is calculated by ab-initio.
> >   Outcome is as follows.
> > 
> >   Fe   0.298
> >   Pt   0.054
> > 
> >   Orbital  moment  of FePt in other paper(Physical Review B, 63,
> 144409) is
> >   as follows.
> > 
> >   Fe   0.110
> >   Pt   0.048
> > 
> >   I  think  orbital moment of FePt (especially Fe) in my
> calculation is too
> >   large.
> >   I think because coefficient of Vop is too large.
> >   If I use half value of coefficient of Vop which calculated by
> ab-initio,
> >   outcome of orbital moment is as follows.
> > 
> >   Fe  0.113
> >   Pt  0.048
> > 
> >   So I can get almost same value of this paper.
> >   I think calculation of Vop by ab-initio in WIEN2k is too large.
> >   So I think I can not calculate orbital moment with orbital
> polarization
> >   by ab-initio in WIEN2k.
> >   Is it Ok?
> >   Best regards.
> > 
> > 
> > 
> >   Structure of FePt is as follows.FePt is metal.
> > 
> >   Fe  (0.0  0.0  0.0)
> >   Pt  (0.5  0.5  0.5)
> > 
> > 
> >   My case.inorb file is as follows.
> >   2.  2.  0.      nmod, natorb,ipr
> >   PRATT, 1.0     mixmod,amix
> >   1  1  2        iatom,nlorb,lorb
> >   2  1  2        iatom,nlorb,lorb
> >   1              nmodop
> >   1              Ncalc
> >   1              Ncalc
> >   0.  0.  1.      direction of M in terms of lattice vectors.
> > 
> > 
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > 
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> 
> 


-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be