Orbital resolved MAE from the SOC matrix element

[fahmida_fakhera]

Hi,
I am trying to understand how the orbital-resolved magnetic anisotropy energy (as shown in Fig. 4) can be extracted from VASP, following the methodology of Peng et al. ["Origin of interfacial perpendicular magnetic anisotropy in MgO/CoFe/metallic capping layer structures," Scientific Reports 5, 18173 (2015)]. When performing a non-collinear calculation with SOC included, VASP provides spin-orbit coupling matrix elements for 𝑙=0,1,2,3. Are these matrix elements directly useful for plotting the orbital-resolved MAE?

Thank you for your assistance.
Fahmida

[pedro_melo]

Dear Fahmida,

I am not familiar with orbital-resolved MAE. Do you have a reference with its definition and some equation that tells you how to compute it? The one you mentioned does not specify how it is done. That way I might be able to associate it with what VASP outputs.

Kind regards,
Pedro