Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe₂IrSi alloy

We report the electronic, magnetic, structural, vibrational, and X-ray absorption spectroscopy of the inverse full-Heusler Fe2IrSi alloy. We employed state-of-the-art first-principles computational techniques. Our ab initio calculations revealed a ferromagnetic half-metallicity with a magnetic moment of ∼5.01 μB, which follows the Slater Pauling rule. We show rich magnetic behavior due to spin-orbit coupling through the entanglement of the Fe-3d/Ir-5d orbitals. The large extension of the Ir-5d orbital and the itinerant Fe-3d states enhanced spin-orbit and electron-electron interactions, respectively. The analyses of our results reveal that electron-electron interactions are essential for the proper description of the electronic properties while spin-orbit coupling effects are vital to accurately characterize the X-ray absorption and X-ray magnetic circular dichroism spectra. We estimate the strength of the spin-orbit coupling by comparing the intensity of the white-line features at the L3 and L2 absorption edges. This led to a branching ratio that deviates strongly from the statistical ratio of 2, indicative of strong spin-orbit coupling effects in the inverse full-Heusler Fe2IrSi alloy.