Extraction of spin orbit coupling parameter from DFT

[ramkrishna]

Hi,
In the case of DFT+SOC calculation, is it possible to extract the spin-orbit coupling parameter from DFT as calculated by Blonski and Hafner by using DFT in PRB 79, 224418 (2009) (please see the table 1 and 2 in https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.224418) ??

I will really appreciate your kind reply.

Thanks
Ramkrishna

[ramkrishna]

Hello All,
Is there any possibility to extract the spin-orbit coupling parameter?

Thanks
Ramkrishna

[Petr Khomyakov]

Which exactly SOC parameter do you want to extract? Typically, SOC splitting of bands is extracted directly from a band structure plot.

[ramkrishna]

Hello Petr,
Thank you for your reply. I am basically interested in SOC strength as calculated by DFT in  ttps://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.224418 , not the SOC band splitting. It will be really helpful if it is possible to extract.

Thanks
Ramkrishna

[Petr Khomyakov]

Do you mean the last column in Table 1 in that paper? Please provide definition for this quantity. I am guessing that this is some matrix element or sum of matrix elements for V^SOC_l, but one should define it. If so, note that there is no implemented feature that outputs these matrix elements in QuantumATK. 

[ramkrishna]

Hi Petr,
Thank you for your reply. Yes, it is the last column in table 1 and the sum of matrix elements for V^SOC_l as shown in the eq.

As it is not implemented yet to extract this matrix, is there any indirect way (like some fitting), so that we can evaluate?

Thanks
Ramkrishna

[Petr Khomyakov]

... the sum of matrix elements for V^SOC_l as shown in the eq.

Which exactly "eq." are you referring to?

[ramkrishna]

V^SOC_l (spin-orbit coupling strength) is the term written in the equation on page 3 of https://journals.aps.org/prb/pdf/10.1103/PhysRevB.79.224418.