Ekuma C E, Chibueze T C, Fomin L A, Malikov I V, Zadeng L, Rai D P
Department of Physics, Mizoram University, Aizawl-796004, India and Physical Sciences Research Center (PSRC), Department of Physics, Pachhunga University College, Mizoram University, Aizawl-796001, India.
Department of Physics, Lehigh University, Bethlehem, PA 18015, USA.
Phys Chem Chem Phys. 2021 May 26;23(20):11876-11885. doi: 10.1039/d1cp00418b.
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.
我们报告了反型全赫斯勒合金Fe2IrSi的电子、磁性、结构、振动和X射线吸收光谱。我们采用了最先进的第一性原理计算技术。我们的从头算计算揭示了一种铁磁半金属性，磁矩约为5.01 μB，符合斯莱特-鲍林规则。我们展示了由于Fe-3d/Ir-5d轨道的纠缠通过自旋轨道耦合而产生的丰富磁行为。Ir-5d轨道的大延伸和巡游的Fe-3d态分别增强了自旋轨道和电子-电子相互作用。对我们结果的分析表明，电子-电子相互作用对于正确描述电子性质至关重要，而自旋轨道耦合效应对于准确表征X射线吸收和X射线磁圆二色光谱至关重要。我们通过比较L3和L2吸收边处白线特征的强度来估计自旋轨道耦合的强度。这导致了一个分支比，该分支比与统计比值2有很大偏差，表明反型全赫斯勒合金Fe2IrSi中存在强自旋轨道耦合效应。
