Threshold electronic structure at the oxygen K edge of 3d transition metal oxides: a configuration interaction approach.
Threshold electronic structure at the oxygen K edge of 3d transition metal oxides: a configuration interaction approach.
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3d 过渡金属氧化物氧 K 边缘的阈值电子结构：一种构型相互作用方法。
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
A. Tanaka
中科院分区：
文献类型：
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作者：
J. V. Elp;A. Tanaka
人们普遍认为，在3d过渡金属氧化物的氧K边X射线吸收光谱中观察到的阈值结构代表了3d过渡金属的电子结构。然而，对于正确的描述尚未达成共识。我们提出了一种解释，其中包括基态杂化和电子关联。它基于使用 MO 6 集群的配置交互集群计算。氧 K 边缘光谱是通过消灭基态配体空穴来计算的，并与表示添加 3d 过渡金属电子的逆光电发射实验的计算结果进行比较。观察到与基态中产生的配体空穴数量相关的明显差异。讨论了与此相关的两个“规则”。与一些早期过渡金属化合物的实验数据进行比较，结果表明这种简单的簇方法很好地解释了实验特征。
It has been generally accepted that the threshold structure observed in the oxygen K edge Xray absorption spectrum in 3d transition metal oxides represents the electronic structure of the 3d transition metal. There is, however, no consensus about the correct description. We present an interpretation, which includes both ground state hybridization and electron correlation. It is based on a configuration interaction cluster calculation using a MO 6 cluster. The oxygen K edge spectrum is calculated by annihilating a ligand hole in the ground state and is compared to calculations representing inverse photoemission experiments in which a 3d transition metal electron is added. Clear differences are observed related to the amount of ligand hole created in the ground state. Two "rules" connected to this are discussed. Comparison with experimental data of some early transition metal compounds is made and shows that this simple cluster approach explains the experimental features quite well.