CALCULATION OF ELECTRON-ENERGY-LOSS NEAR-EDGE STRUCTURES USING A MODEL CLUSTER OF MGO

被引：33

作者：

TANAKA, I

KAWAI, J

ADACHI, H

机构：

[1] Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto

来源：

SOLID STATE COMMUNICATIONS | 1995年 / 93卷 / 06期

关键词：

INSULATOR; ELECTRONIC BAND STRUCTURE; ELECTRON ENERGY LOSS SPECTROSCOPY; LIGHT ABSORPTION AND REFLECTION;

D O I：

10.1016/0038-1098(94)00698-9

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We report the results of a first-principle molecular orbital calculation using a discrete-variational (DV)-X alpha method on a model cluster of MgO, (Mg13O14)(2-), and compare them with experimental electron-energy loss near edge structures (ELNES). Absolute energy, as well as fine-structure of ELNES in the range of < 30eV from the conduction-band edge are well reproduced without need of any adjustable parameters.

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页码：533 / 536

页数：4

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