Electronic structure of alkaline-earth fluorides studied by model clusters .2. Auger-free luminescence

被引：14

作者：

Ikeda, T ^{[1
]}

Kobayashi, H ^{[1
]}

Ohmura, Y ^{[1
]}

Nakamatsu, H ^{[1
]}

Mukoyama, T ^{[1
]}

机构：

[1] KYOTO UNIV, INST CHEM RES, UJI 611, JAPAN

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1997年 / 66卷 / 04期

关键词：

electronic structure; BaF2; Auger-free luminescence; Ba O-2; O-3-edge XANES; cluster model; DV-X alpha method;

D O I：

10.1143/JPSJ.66.1079

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present the results of molecular-orbital calculations for BaF2. The discrete variational (DV) X alpha cluster method is applied to calculations of Auger-free luminescence (AFL) spectrum and X-ray absorption near edge structure (XANES). The AFL spectrum is analyzed by making use of level structures of the model cluster. The theoretical spectrum reproduces well the characteristics of the experimental one. Only the physical process corresponding to the 5.6 eV emission in AFL is found to be localized. The X-ray absorption spectrum for Ba O-2,O-3 edge in BaF2 is calculated and compared with the excitation spectrum of AFL at 5.6 eV in BaF2. The theoretical absorption spectrum reproduces well the characteristics of the experimental excitation spectrum of AFL in the energy range less than 10 eV from the edge.

引用

页码：1079 / 1087

页数：9

共 15 条

[1] DISCRETE VARIATIONAL X-ALPHA CLUSTER CALCULATIONS .1. APPLICATION TO METAL CLUSTERS [J].