[Wien] When to apply the SOC and when not to apply SOC in the calculation?

[Qiwen]

Dear Professor Blaha,
Thank you very much for the detailed explanation. I think I have gained a
lot from your reply.
(PS yes there is this Eu rare-earth element in my compound).

Much appreciated your time.

Kind regards,
Wen

On Sat, Aug 11, 2012 at 3:56 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> Hm, I don't know if I understand everything. There's no rare-earth element
> in your
> compound ???
>
> Anyway:
>
> Yes, for practically all 3d- transition metal oxides (Cu, Co-oxide like
> yours) going
> beyond stadard DFT is necessary. LDA+U is the "simplest" of these methods
> and quite
> good for these systems. In addition, magnetism (FM or more likely some AFM
> configuration)
> needs to be considered.
>
> SOC: The effects of SOC are usually larger for heavier elements, like
> 5d-series or 5f actinides.
> Nevertheless, in particular together with magnetism (orbital moments) even
> for 3d-elements
> (Co is famous for this) it can sometimes be an important ingredient, but
> usually SOC does not
> change the results for 3d-systems qualitatively, but only quantitatively
>
> For rare-earth systems, usually LDA+U is "more important" than SOC, but of
> course also SOC
> can be important (again, in particular for magnetism).
>
> These are just rough guidelines. One never knows for a particular system
> unless one tries it ....
>
> Am 11.08.2012 07:04, schrieb Qiwen:
>
>> Dear Wienk developers and users,
>>
>> I recently done the calculations to this compound SrCuCoO4 - it is a
>> double perovskite hexagonal (I4/MMM) ceramic, with weak
>> ferromgantic/antiferromagnetic property.
>>
>> I did only the spin polarized calculation as a part of the content for a
>> paper. Upon submitting the paper to a journal, a feedback to the
>> calculation part was saying that I
>> didn't treat the Spin Orbit coupling and the correlation effects in the
>> calculation as I should for rare-earth elements in DFT calculation.
>>
>> This makes me think of the 2 question:
>> 1. when is it appropriated to apply the SOC and when does it not needed
>> in the calculation?
>>
>> ２. Was the feedback correct that for all rare-earth element related
>> semiconductor compounds we have to apply the SOC and the +U(for the
>> correlation) even if it is not a
>> correlated system?
>>
>> I could only find previous discussion on how to apply SOC and/or LDA+U
>> but not when to apply so please pardon me if similar question have been
>> answered before.
>>
>> Thank you very much for your time.
>>
>> kind regards,
>> Wen
>>
>>
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>>
> --
> ------------------------------**-----------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> ------------------------------**-----------
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