[QE-users] Spin-Orbit Coupling constant J

[ABDELHAMID AIT M\'HID]

Dear QE Users,
I am working on diluted magnetic semiconductors doped with transition
elements, I am interested in calculating the Spin-Orbit Coupling constant
j. for this I am calculating the energy ferromagnetic and the energy
anti-ferromagnetic of the system and then calculating the energy difference
between the two configurations, I have experimental values which are not
the same as those I found. DFT values are overestimated (the experimental
values are of the order of magnitude of some meV while my values are of the
order of magnitude of some eV). I don't know how to improve my DFT results.
please is there any suggestion or other accurate method which can I use to
improve my calculated results?

thank you in advance
AIT M'HID Abdelhamid
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210531/e4d3a89a/attachment.html>