[Wien] external magnetic field using orb with spin-orbit interaction
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Sep 29 12:04:58 CEST 2020
You miss the physics of spin-orbit interaction.
Spin-orbit MIXES spin-up and dn (spin is no longer a good quantumnumber).
This means that each eigenvalue will contain contributions of spin-up
AND spin-dn. In many cases one spin will dominate, but they can also be
completely mixed.
Of course, one can still project spin-up and dn out and this is done in
WIEN2k.
The amount of spin-up and dn for each eigenvalue can be found in the
case.norm* files.
Regards
PS: I don't understand your procedure. When you do runsp_c_lapw, you
FORCE spin-up and dn to be the same. Once you have a non-spinpolarized
density, it is very hard to get back to a magnetic state (except when
the runsp_c scf cycle is not done to full convergence).
So how could you find some splitting of spin-up and dn states ???
And what U did you use (for which elements/states ??)
On 9/29/20 11:47 AM, Mikhail Nestoklon wrote:
> Dear wien2k community,
> I am trying to estimate the g-factors in bulk semiconducting material.
> From the mail list and user guide I learned that orb may be used for
> this purpose (as discussed in beginning of this thread [1] and in
> section 7.4 of UG).
> Using the GaAs as a reference semiconductor I do the following steps
> (case.inorb and case.indmc files are more or less the same as in [1]):
> $ init_lapw -b -vxc 13 -sp
> $ runsp_c_lapw
> $ init_so_lapw
> $ runsp_lapw -so -orb
> In the end of this procedure I indeed see some splitting of spinup and
> spindown states in conduction band which corresponds to g-factor about 2
> in the files case.energydn and case.energyup. But, as far as I
> understand, these results are before lapwso (i.e., without spinorbit
> interaction). In particular, for the valence band these numbers are
> completely useless. My expectation was that files "case.energysodn"
> and "case.energysoup" should have the energies of spinup and spindown
> states with spinorbit. However, these files are equivalent (only some
> mysterious numbers in first two lines are slightly different).
> Am I doing something wrong or some additional steps needed to extract
> energies with spin-orbit interaction?
> Thank you in advance.
> [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13399.html
> Sincerely yours,
> Mikhail Nestoklon
>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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