Electronic structure of F, F+-center in MgO

被引：25

作者：

Jun, C ^{[1
]}

Lin, L ^{[1
]}

Lu, T ^{[1
]}

Yong, L ^{[1
]}

机构：

[1] Sichuan Univ, Inst Nucl Sci & Technol, Radiat Phys & Radiat Technol Lab, Chengdu 610064, Peoples R China

来源：

EUROPEAN PHYSICAL JOURNAL B | 1999年 / 9卷 / 04期

关键词：

D O I：

10.1007/s100510050802

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The embedded-cluster numerical variational method has been developed to calculate the electronic structure of perfect MgO, F and F+-centers in MgO. The energy band, bulk density of states has been calculated by cluster Mg14O13, Mg14O12F+ and Mg14O12F. The calculated absorption energy for F+ and F centers is in good agreement with experimental data. In our calculated defect energy levels, that the first excited state of F+-center is at CB-3.46 eV, indicates the necessity of a large photoelectron yielding energy. We also calculate the radius of color center electron, and plot the map of charge-density distribution of valence electrons in which the structure of the color center is shown directly.

引用

页码：593 / 598

页数：6

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