Orbital resolved MAE from the SOC matrix element

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fahmida_fakhera
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Orbital resolved MAE from the SOC matrix element

#1 Post by fahmida_fakhera » Fri Jun 13, 2025 7:01 am

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 đť‘™=0,1,2,3. Are these matrix elements directly useful for plotting the orbital-resolved MAE?

Thank you for your assistance.
Fahmida

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