PSEUDOPOTENTIAL STUDY OF BONDING IN THE SUPERIONIC MATERIAL AGI

被引：49

作者：

ANIYA, M

机构：

[1] Department of Engineering Science, Faculty of Engineering, Hokkaido University

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1992年 / 61卷 / 12期

关键词：

D O I：

10.1143/JPSJ.61.4474

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The bonding nature of the superionic material AgI is studied by using a pseudopotential theory. The result is compared with that for GaAs, which is a well-known semiconductor. It is found that the real space valence electron distribution between these compounds differs qualitatively, and that the bonding in AgI is determined mainly by the iodine. It is also suggested that the local electronic excitations from the bonding to the antibonding orbitals can trigger the migration of the mobile species, initiating in this way the superionic transport.

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页码：4474 / 4483

页数：10

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