A First-Principles Study of the Magnetic Anisotropic Exchange Interaction in Fe-Based Kagome MetalSurasree Sadhukhan and I.I. Mazin

Anisotropic magnetic exchange interactions induced by spin-orbit

coupling has been less explored than their isotropic part, and when it

was, it’s nearly always only Dzyaloshinskii-Moriya interaction (DMI)

and single-site anisotropy (SSA). In our work, we address the full

magnetic exchange interaction matrix using density functional theory,

including all terms allowed by crystal symmetry of Fe-based Kagome

metal. To this end, we propose an accurate but computationally

inexpensive protocol to obtain anisotropic magnetic exchange

interactions, whereby only the spin quantization axis is rotated, and

other parameters remain fixed, reducing computational noise. We observe

a smooth trigonometric energy dependence on the rotation angle and

extract magnetic interaction parameters from the trigonometric equation

fitting obtained from our mathematical expression for Fe-based Kagome

metal. We found that our results align well with previous data when

available. We also investigate how the chemical composition and crystal

structure affect DMI and other anisotropic terms in Fe-based Kagome

structures. Our simple protocol for robust calculations of non-zero

anisotropic magnetic interactions, which naturally cancel out

systematic errors, can be readily applied to other materials.