Ab Initio Calculation Of The 3s And 1s Core-level X-ray Photoemission Spectra Of Iron

Manabu Takahashi; Jun-ichi Igarashi; Noriaki Hamada

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Ab Initio Calculation Of The 3s And 1s Core-level X-ray Photoemission Spectra Of Iron

机译：铁的3s和1s核心能级X射线光发射光谱的从头算计算

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We develop a method of the ab initio calculation for the core-level x-ray photoemission spectroscopy (XPS). By calculating one-electron states in the presence of core-hole potential, excited states are constructed by distributing electrons on these one-electron states. The overlap integrals between the excited states and the ground state are evaluated by using the wave functions with and without the core-hole potential, and finally the XPS spectra are obtained. Implementing the procedure, we obtain the spin-resolved 3s-core XPS spectra in ferromagnetic iron without any adjustable parameters, in good agreement with the experiment. The spectral shapes are quite different for different spin channels. We explain the behavior in terms of the difference in the one-electron states screening the core-hole potential.

机译：我们开发了一种用于核心级x射线光发射光谱（XPS）的从头计算的方法。通过在存在芯孔电势的情况下计算单电子态，通过在这些单电子态上分布电子来构造激发态。利用具有和不具有芯孔电势的波函数来评估激发态和基态之间的重叠积分，最终获得XPS光谱。实施该程序，我们获得了在铁磁铁中自旋分辨的3s-core XPS光谱，没有任何可调参数，与实验吻合得很好。对于不同的自旋通道，光谱形状完全不同。我们根据筛选核孔电势的单电子态的差异来解释行为。

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来源
《Physical review》 |2008年第15期|204-210|共7页
作者
Manabu Takahashi; Jun-ichi Igarashi; Noriaki Hamada;
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正文语种 eng
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photoemission and photoelectron spectra; excited states: methodology; transition metals and alloys;

机译：光发射和光电子光谱;激发态：方法;过渡金属和合金;

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专利

1. Ab initio study of 3s core-level x-ray photoemission spectra in transition metals [J] . Manabu Takahashi, Jun-ichi Igarashi Physical review . 2010,第3期

机译：从头开始研究过渡金属中3s核心能级X射线光发射光谱
2. C 1s core-level photoemission spectra of stilbene on Si(100)2 x 1 surface from first-principles calculations [J] . Marilena Carbone, Amedeo Palma, Ruggero Caminiti Physical review . 2007,第24期

机译：根据第一性原理计算，Si（100）2 x 1表面上的的C 1s核心能级光发射光谱
3. C 1s core-level photoemission spectra of stilbene on Si(100)2 × 1 surface from first-principles calculations [J] . Marilena Carbone, Amedeo Palma, Ruggero Caminiti Physical review . 2007,第24期

机译：根据第一性原理计算，Si（100）2×1表面上的surface的C 1s核心能级发光光谱
4. Energy Calculation For Beryllium Atom in Different Excited States (1s~2 2s 3s), (1s 2s~2 3s) and (1s 2s 3s~2) [C] . Mayada J. Al-Sharaa, Maysoon A. Mahmood, Naaemh CH. Madhkoor, International Conference and Workshops on Basic and Applied Sciences . 2017

机译：不同激发态中铍原子的能量计算（1S〜2 2S 3S），（1S 2S〜2 3S）和（1S 2S 3S〜2）
5. Probing surfaces and buried interfaces by core-level photoemission excited by soft x-ray standing waves. [D] . Mun, Bongjin Simon. 2001

机译：通过软X射线驻波激发的核能级光发射探测表面和掩埋界面。
6. Matching DMFT calculations with photoemission spectra of heavy fermion insulators: universal properties of the near-gap spectra of SmB6 [O] . Chul-Hee Min, F. Goth, P. Lutz, -1

机译：将DMFT计算与重型费米子绝缘子的光发射光谱匹配：SmB6的近能隙光谱的通用性质
7. An ab initio study of 3s core-level x-ray photoemission spectra in transition metals [O] . Takahashi, Manabu, Igarashi, Jun-ichi 2010

机译：从头算研究3s核心级X射线光电子能谱过渡金属
8. Magnetic circular dichroism in x-ray absorption and core-level photoemission [R] . Tobin, J. G., Waddill, G. D., Gouder, T. H., 1993

机译：X射线吸收和核心级光电发射中的磁性圆二色性

Ab Initio Calculation Of The 3s And 1s Core-level X-ray Photoemission Spectra Of Iron

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