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Electronic Structure and Magneto-Optical Anisotropy of FeCu Superlattice: First-Principles Study

机译:电子结构与磁光各向异性的泥浆超晶格:第一原理研究

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The magneto-optical anisotropy (MOA) properties of FeCu superlattice is presented based on first-principles study. Calculations were carried out by using a full-potential linearized augmented plane wave (FLAPW) method with the generalized gradient approximation and the optical conductivity tensors were estimated by the Kubo formula, where the anisotropy of the off-diagonal component of the optical conductivity tensors for both polar and transverse magnetization geometries are determined in photon energy range of 0 – 8 eV. The results predict that the main effect of MOA comes from the change of the orbital character of the wave functions due to the change of the magnetization direction, and it is found that by analyzing the orbital character of partial density of states, there is a dependence of the Fe d_(x~2−y~2) and ğ‘‘ğ‘¥ğ‘¦ states on the magnetization direction at –1.2 eV. In addition, the correlation between the energy dependence of MOA spectra and the band structure of the superlattice is clarified, for example, the peaks in the MOA spectrum at 0.7 eV, 1.8 eV, and 3.3 eV are dominated by the transition at the Brillouin zone edge along the Γ−X, Z−Γ, and X−M, respectively. Further discussions will be presented.
机译:基于第一原理研究,提出了FECU超晶格的磁光各向异性(MOA)性质。通过使用具有广义梯度近似的全电位线性化增大平面波(FLAPW)方法进行计算,并且通过KUBO公式估计光导张量,其中光导率的偏差分量的各向异性极性和横向磁化几何形状在0€8eV的光子能量范围内确定。结果预测,由于磁化方向的变化,MOA的主要效果来自波函数的轨道特征的变化,并且发现通过分析状态的部分密度的轨道特征,存在依赖性fe d_(x〜2â'y〜2)和ğ''ğ'¥ğğ||在磁化方向上的磁化方向。此外,阐明了MOA光谱的能量依赖性与超晶格的带状结构之间的相关性,例如,MOA光谱中的峰值在0.7eV,1.8eV和3.3eV中由布里渊区的过渡主导沿ΓQ”,Zâ'Ob和Xâ'm的边缘。将提出进一步的讨论。

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