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
All right, so here are the MMTOT data:
Starting point of SCF: 123.85779
Converged: 0.05631
And MMI ones:
Starting point:
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 71.11022
:MMI001: MAGNETIC MOMENT IN SPHERE 1=1.03742
:MMI002: MAGNETIC MOMENT IN SPHERE 2=1.03736
:MMI003:
I don't think that it is worth using the FSM method. The calculation
started with non-zero moments (FM state) which at the end disappeared,
which is already an indication (at least with PBE). In addition,
magnetism in solids is usually expected when there are transition-metal
atoms, which is
Dear Pascal,
Depending on the system it may be possible to stabilize more than one
magnetic state. In such cases, the magnetic state obtained at the end of
the calculation typically depends on the initial magnetic state when
starting the calculation. What was the initial magnetic state in
Dear Pascal,
I think that in such a case you definitely need to include the
spin-orbit coupling to insure that the bands will be properly treated
near the Fermi energy, for instance.
Indeed, in the lift of the degeneracies spin-orbit will be significant
and can really play a role in
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
All right, thank you all for your comments and suggestions.
In any case, I intended to include SO. I shall try FSM too.
Best regards,
Pascal
PS. I noticed that, if I am right, the ‘Liberman et al. 65’ reference mentioned
in the LSTART page of the manual regarding the relativistic quantum
7 matches
Mail list logo
