L2,3 absorption spectra of the lighter 3d transition metals.
L2,3 absorption spectra of the lighter 3d transition metals.
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较轻的 3d 过渡金属的 L2,3 吸收光谱。
DOI：
10.1103/physrevb.32.4905
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发表时间：
1985
期刊：
影响因子：
--
通讯作者：
J. Fuggle
中科院分区：
文献类型：
--
作者：
Jan Zaanen;G. Sawatzky;Jörg Fink;Wolfgang Speier;J. Fuggle
提出了一种以带宽略大于（准原子）电子相关能为特征的材料的x射线吸收光谱理论。假设空带近似适用于几乎空的波段，我们表明该问题非常类似于众所周知的俄格光谱中的库仑局域化问题，由于偶极选择规则，该问题对交换和多极效应具有更高的灵敏度。利用第一性原理能带结构和原子数据作为理论输入，我们计算了Ca， Ti和V的光谱，得到了与高分辨率实验光谱很好的一致性。
A theory is presented for the x-ray absorption spectra of materials characterized by bandwidths which are somewhat larger than the (quasiatomic) electron correlation energies. Assuming that an empty-band approximation is appropriate for nearly empty bands we show that the problem is much akin to the well-known Coulomb localization problem in Auger spectroscopy, with an enhanced sensitivity for exchange and multipole effects because of the dipole selection rules. Using first-principles band structure and atomic data as input for the theory, we calculate the spectra of Ca, Ti, and V and obtain good agreement with high-resolution experimental spectra.