THE X-RAY ABSORPTION NEAR EDGE STRUCTURE OF TRANSITION-METAL OXIDES - A ONE-ELECTRON INTERPRETATION

被引：43

作者：

NORMAN, D

GARG, KB

DURHAM, PJ

机构：

[1] SERC, Daresbury Lab, Warrington,, Engl, SERC, Daresbury Lab, Warrington, Engl

来源：

SOLID STATE COMMUNICATIONS | 1985年 / 56卷 / 10期

关键词：

METALS AND ALLOYS - Physical Properties;

D O I：

10.1016/0038-1098(85)90428-4

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have used a one-electron, multiple-scattering computational scheme to calculate the X-ray Absorption Near-Edge Structures (XANES) for a series of crystalline oxides of the 3d transition metals from Ca to Cu, and compare them with high-resolution experimental data on the cation K-edges. Virtually every feature of the experimental spectra is replicated by our theory, both in energy and relative intensity. The effects of charge self-consistency have been investigated for the most ionic of these substances, CaO, and found to be small.

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页码：895 / 898

页数：4

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