p-d hybridization in superionic conductors

被引：16

作者：

Kobayashi, M ^{[1
]}

Ono, S

Kohda, T

Iyetomi, H

Kashida, S

Tomoyose, T

机构：

[1] Niigata Univ, Dept Phys, Niigata 9502181, Japan

[2] Niigata Univ, Grad Sch Sci & Technol, Niigata 9502180, Japan

[3] Niigata Univ, Dept Environm Sci, Niigata 9502181, Japan

[4] Ryukoku Univ, Dept Phys & Earth Sci, Okinawa 9030129, Japan

来源：

SOLID STATE IONICS | 2002年 / 154卷

基金：

美国国家科学基金会; 日本学术振兴会;

关键词：

band calculation; p-d hybridization; deformability; superionic conductor; silver iodide; noble metal halides; activation energy; ionic conductivity;

D O I：

10.1016/S0167-2738(02)00434-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The band calculations of AgX (X=halogen), CuX (X=halogen) and beta-Ag3SX (X=I, Br) are studied to reveal the high ionic conductivity of Ag+ and Cu+ in these superionic conductors using the linear combination of atomic orbitals (LCAO) theory. It is found that the d states of Ag+ are much more weakly coupled with the p states of halogen ions, while those of Cu+ are much more strongly coupled with the p bands. The strength of p-d hybridization is discussed to connect with the activation energy for the ionic conduction. It is shown that the high ionic conductivity of AgX (X=halogen) and beta-Ag3SX (X=I, Br) primarily stems from the combination of the deformability of d shell and the weakness of p-d hybridization. (C) 2002 Elsevier Science B.V All rights reserved.

引用

页码：209 / 215

页数：7

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