ELECTRONIC-STRUCTURE OF THE ION-PAIR MODEL FOR TIAL2O3

被引：8

作者：

ZHA, FX ^{[1
]}

ZHANG, JH ^{[1
]}

XIA, SD ^{[1
]}

机构：

[1] CHINESE ACAD SCI,SHANGHAI INST MET,SHANGHAI 200050,PEOPLES R CHINA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1994年 / 6卷 / 32期

关键词：

D O I：

10.1088/0953-8984/6/32/011

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The Ti3+-Ti4+ ion pair is proposed experimentally to be responsible for the infrared residual absorption of Ti:Al2O3. However, no theoretical verification has been presented to date. In this paper, the DV-X(alpha) calculation is performed upon clusters of (Ti3+O62-)9-, (Ti3+Al3+O92-)12- and (Ti3+Ti4+O92-)11-. Our work not only has interpreted the infrared residual absorption but also has clarified the confusion about the origin of the ultraviolet absorptions. Therefore the Ti3+-Ti4+ pair postulation is strongly supported by our present work.

引用

页码：6497 / 6505

页数：9

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