In addition to what Lyudmilla wrote:
heavy atoms: spin-orbit could be very important.
TBmBJ: is usually for insulators, not for metals. In addition, its
effect on 4f electrons is too weak.
You may consider GGA+U or eventually mBJ+U, but since we have no
details, ....
Am 19.05.2022 um 18:44 schrieb Lyudmila Dobysheva:
19.05.2022 19:22, Tenzin, K. wrote:
I have a crystal system composed of three heavy atoms (minimum atomic
number of 60), one of which has quite a large magnetic moment (about
10) while the other two are non-magnetic. Experimentally, the overall
crystal is found to be paramagnetic but with quite large magnetic
moments (about 10 as well) and it is speculated to be a weyl semimetal.
I performed DFT calculation for the crystal using wien2k (non
spin-polarized with MBJLDA) and some calculated properties (such as
quantum oscillation) do agree with experiments. But there are also
some properties that do not agree with experiments.
So my question is how do I correctly model such a crystal system,
paramagnetic with relatively large magnetic moment? Should I perform
non spin-polarized calculation and later add external magnetic field,
to mimic intrinsic magnetic moment, via -orb scheme? Is it even
possible to run_lapw -orb for non spin polarization calculation?
I'd say that making the common spin-polarized calculation should give
you the magnetic moments, in ferromagnetic structure. To simulate
paramagnetic, I'd construct antiferromagnetic arrangement and compare
three energies: FM, AFM, and nonmagnetic NM which you have obtained. If
the FM and AFM are closer to each other, as compared to the NM, you can
think about this. For some systems the AFM is a good simulation of
paramagnetism.
Best wishes
Lyudmila Dobysheva
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