CHARACTERIZATION OF IRON OXIDES BY X-RAY ABSORPTION AT THE OXYGEN K EDGE USING A FULL MULTIPLE-SCATTERING APPROACH
CHARACTERIZATION OF IRON OXIDES BY X-RAY ABSORPTION AT THE OXYGEN K EDGE USING A FULL MULTIPLE-SCATTERING APPROACH
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DOI：
10.1103/physrevb.55.2570
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发表时间：
1997
影响因子：
3.7
通讯作者：
Z. Wu;S. Gota;F. Jollet;M. Pollak;M. Gautier-Soyer;C. Natoli
中科院分区：
文献类型：
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作者：
Z. Wu;S. Gota;F. Jollet;M. Pollak;M. Gautier-Soyer;C. Natoli
{α}-Fe{sub 2}O{sub 3}、Fe{sub 3}O{sub 4} 和 FeO 化合物通过氧 K 边的 X 射线吸收近边结构光谱进行表征。在完整的多重散射模拟中，通过增加激发原子周围的簇尺寸，我们能够将每种氧化铁光谱中存在的特征与其特定的原子排列和电子结构联系起来。前峰结构被成功再现并解释为从氧 1s 核心态到与 Fe 3d 轨道杂化的反键氧 2p 态的转变。它们的强度和形状取决于 Fe 位点对称性、d 能级的占据数以及每种不同氧化铁的 O-Fe 键长。较高的光谱特征被证明与特定氧壳层对光电子的散射有关，并且在它们的能量位置和相应壳层距光吸收体的距离之间建立了扩展的 X 射线吸收精细结构{endash}类关系。
{alpha}-Fe{sub 2}O{sub 3}, Fe{sub 3}O{sub 4}, and FeO compounds are characterized by means of x-ray-absorption near-edge-structure spectroscopy at the oxygen K edge. Using increasing cluster sizes around the excited atom in the full multiple-scattering simulations, we are able to link the features present in the spectra of each iron oxide to its specific atomic arrangement and electronic structure. The prepeak structure is successfully reproduced and interpreted as transitions from the oxygen 1s core state to antibonding oxygen 2p states hybridized with Fe 3d orbitals. Their intensity and shape depends on the Fe site symmetry, the occupation number of the d levels, and the O-Fe bond length of each different iron oxide. Higher lying spectral features are shown to be related to scattering of the photoelectron by a particular oxygen shell and an extended x-ray absorption fine structure{endash}like relation is established between their energy position and the distance of the corresponding shell from the photoabsorber.