In addition to the comments of Lyudmila and Peter I would add few
questions:
- is your system intermetallic? (is your system both involving localized
and delocalized states?)
- is the magnetic element based on 4f or 5f states? (require more than a
single-determinant treatment but in some cases can be treated
approximately using DFT+SO+U)
- which states are near the Fermi level? (states of NM elements?)
- which simulated properties do not agree with experiments? (optical?)
Best regards
Xavier
On 19/05/2022 18:44, Lyudmila Dobysheva wrote:
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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