Abstract Strong spin-orbit coupling (SOC) in Sr2FeHfO6 (SFHO) alloy has been predicted by means of full-potential linear augmented plane wave method in order to study the effect on electronic structure. The tetragonal (I4/mmm) SFHO with SOC has an up-spin energy of ∼1.2 eV and a total magnetic moment of ∼2.03 μB mainly coming from the Fe (1.63 μB), and the SOC effect was prominent in SFHO due to the magnetic moment of 3d-Fe orbitals. The XAFS spectroscopy technique was used in order to analyze the electronic structure and optical properties of SFHO. The absorption spectra with Fe as a source atom shows a peak appearing around 7118 eV. SFHO with SOC falls within the half metallic state in the up-spin direction resulting significant increase of the total magnetic moment. This half-metallicity strong SOC in SFHO demonstrate much spin polarized electrons around the Fermi level, hence, this material is very potential in future memory devices and spintronic applications.

中文翻译：

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自旋轨道耦合对用于自旋电子学应用的 Sr2FeHfO6 合金电子结构的影响

摘要 为了研究Sr2FeHfO6 (SFHO)合金中的强自旋轨道耦合(SOC)，采用全电位线性增强平面波方法预测其对电子结构的影响。具有 SOC 的四方 (I4/mmm) SFHO 具有 ~1.2 eV 的上旋能量和 ~2.03 μB 的总磁矩，主要来自 Fe (1.63 μB)，并且 SFHO 中的 SOC 效应由于3d-Fe 轨道的磁矩。XAFS光谱技术用于分析SFHO的电子结构和光学性质。以 Fe 作为源原子的吸收光谱显示峰值出现在 7118 eV 附近。具有 SOC 的 SFHO 在上旋方向上处于半金属态，导致总磁矩显着增加。