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
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