[Wien] Question about WIEN2k and paramagnetic system

[xavier rocquefelte]

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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-- 
------------------------
Professeur des Universités de Rennes 1
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
https://iscr.univ-rennes1.fr/xavier-rocquefelte
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