a) For sure, just an odd number of electrons does not mean that you have
to have spin-polarization. If the "impurity electrons" are localized,
magnetism is more likely, because it does not interact with neighbors
and may form a "flat magnetic band". But the Tl-p state is certainly not
very localized.
b) I'd start with instgen -ask and make Pb and Te nonmagnetic, only Tl
is kept magnetic.
c) You can try runfsm with moment=1 and compare the total energies. But
for sure you also need to minimize forces.
d) a 64 atom cell may not yet be a good "impurity" simulation, your Tl
concentration is 100-1000 times bigger than experiment.
Am 30.10.2022 um 13:07 schrieb pboulet:
Dear all,
I am investigating Pb31TlTe32 in which Tl is the only element that bring
an odd number of electrons.
I have set up a spin-polarized calculation with init_lapw, but not with
an anti-ferromagnetic state.
As a starting point, I do not include spin-orbit and I use PBE.
NOE=959 in the structure.
After converging the SCF, I end up with the following (to me strange)
occupation states:
For spin up:
:BAN00479: 479 0.272337 0.309267 1.00000000
:BAN00480: 480 0.283605 0.328642 0.50431432
:BAN00481: 481 0.371927 0.455285 0.00000000
For spin down:
:BAN00479: 479 0.272405 0.309306 1.00000000
:BAN00480: 480 0.283720 0.328787 0.49568569
:BAN00481: 481 0.372018 0.455369 0.00000000
I rather expected to have 480 spin up occupied states with 1 electron
and 479 spin down occupied states with 1 electron, but I have something
like a closed-shell spin polarized state.
Is it what we should expect?
If not, could you please explain me what happens and eventually how to
remedy this to have a ‘real’ spin polarized state?
Thank you
Pascal
Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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