[Wien] Question about WIEN2k and paramagnetic system

[Peter Blaha]

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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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