Spin-polarized first-principles calculation of momentum densities of Fe

14th International Workshop on Slow Positron Beam Techniques & Applications

Sugita, Itaru^1 ; Saito, Mineo^2

Graduate School of Natural Science and Technology, Kanazawa University, Kanazawa

920-1192, Japan^1

Division of Mathematical and Physical Sciences, Kanazawa University, Kanazawa

920-1192, Japan^2

关键词: Anisotropic distribution;    First-principles calculation;    Momentum density;    Real-space;    Spin polarized first principles calculations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/791/1/012037/pdf
DOI  :  10.1088/1742-6596/791/1/012037

来源: IOP

【 摘 要 】

We perform first-principles calculations on the momentum densities in Fe. The ridge and valley appear on the ∑ and Δ lines, respectively, on the (001) plane. This anisotropic distribution of the momentum densities is found to originate from the difference between symmetries of the ∑(C2v) and Δ(C4v) lines. The calculated one-dimensional momentum densities of the majority spin have a broader distribution than those of the minority spin, which is expected to be due to the fact that the distribution in the real space of the majority spin is narrower than that of the minority spin.