[Wien] MMINT

Sun Jun 26 14:54:51 CEST 2022

Dear Prof. Peter Blaha,

Thank you very much for your accurate and informative reply.

> As stated in the UG, for an integration of the spin density in the

>atomic basins you should use:

>x aim -dn

>Of course, the inaim file must contain the integration directives.

>You do not need to run   x aim and   x aim -dn  and take some

difference. Just    x aim -dn  is enough.

We executed the “x aim -dn” and found the “:RHOTOT for X Z” to be very
close to the “:MMI00X” for every X in the unit cell.

Therefore, since there is a one to one correspondence between “:RHTOT for X
Z” and “:MMI00X”,  one expects that “:MMINIT” is zero or at least
negligible. It seems that the space of the lattice is almost filled by the
atomic basins, thanks to Prof. Gerhard  Fecher for his nice “space filling”
idea.

However, “:MMINT:" is found to be around 0.8 mu_B which is about 0.1*"
:MMI001". Although “:MMIINT”, consistent with the comment of Prof. Fabien
Tran and its informed Ref. [PRB, 102, 024407 (2020)],  is about one order
of magnitude smaller than “:MMI001”, its contribution is not negligible.
Thus, it is unclear where the unignorable contribution of “:MMINT:" came
from which orbital of which atom.

>Whether the "interstitial" moments are positive or negative depends a

lot on the system and also on the chosen RMT values.

For instance for 3d elements, the delocalized 4s states have opposite

polarization than the 3d electrons. Thus basically the interstital

moment is "negative". However, when you select very small spheres, the

3d moments are not fully confined inside spheres and may contribute to a

positive interstitial moment.The magntude of rmts change a littel our the
"interstitial" moments.

Accordingly we changed the RMT values, and noticed, in agreement with the
comment of Prof. Laurence Marks, that the “:MMINT” a little bit increases
as RMT decreases.

>Plot a spin-density to get more insights about its distribution

To this end, should we compare spin up and down of electron densities to
insight more about distribution? For example, form Fig. 7 of this paper
https://sciold.ui.ac.ir/~sjalali/papers/P2019.2.pdf, we can say that Ce has
no spin up densities in the interstitial region?

Sincerely yours,

Sharhbano Rahimi

On Thu, Jun 23, 2022 at 11:31 AM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> As stated in the UG, for an integration of the spin.density in the
> atomic basins you should use:
>
> x aim -dn
>
> Of course, the inaim file must contain the integration directives.
>
> You do not need to run   x aim and   x aim -dn  and take some
> difference. Just    x aim -dn  is enough.
>
> Whether the "interstitial" moments are positive or negative depends a
> lot on the system and also on the chosen RMT values.
> For instance for 3d elements, the delocalized 4s states have opposite
> polarization than the 3d electrons. Thus basically the interstital
> moment is "negative". However, when you select very small spheres, the
> 3d moments are not fully confined inside spheres and may contribute to a
> positive interstitial moment.
>
> Plot a spin-density to get more insights about its distribution.
>
> Am 23.06.2022 um 16:50 schrieb Laurence Marks:
> > I do not think that there is a unique definition of interstitial
> > magnetic moments for each atom -- in APW+lo methods the interstitial
> > states extend over the whole cell.
> >
> > The best I can think of is to use the Bader charge, i.e. use "x aim" and
> > "x aim -dn", take the difference (to spin resolve) then compare to the
> > :MM for the relevant atom.
> >
> > (N.B., "x aim -up" does not look right.)
> >
> > WRT your other questions, the sign of the spin without -so or a magnetic
> > field is not well defined, you can multiply all by -1 and nothing in the
> > density/energy will change.
> >
> > The interstitial components do not have to have the same sign, and often
> > do not. Sometimes one spin state is more delocalized, hence more in the
> > interstitial.
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering, Northwestern University
> > www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought" Albert Szent-Györgyi
> >
> > On Thu, Jun 23, 2022, 9:26 AM shahrbano rahimi
> > <shahrbanorahimi60 at gmail.com <mailto:shahrbanorahimi60 at gmail.com>>
> wrote:
> >
> >     Dear WIEN developers and users:
> >
> >     Please let me know:
> >
> >     How I can find the interstitial magnetic moment (MMINT) per atom in
> a ferromagnetic system with two kinds of magnetic atoms? What is the sign
> of interstitial magnetic moment (MMINT) per atom? Is it similar to the sign
> of the MMI of that atom?
> >
> >     Best Regards,
> >     Shahrbano Rahimi
> >
> >
> >
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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