Electronic structure and diffusion paths of Ag ions in rocksalt structured AgI

被引：14

作者：

Ono, S. ^{[1
]}

Kobayashi, M.

Kashida, S.

Ohachi, T.

机构：

[1] Doshisha Univ, Fac Engn, Kyoto 6100321, Japan

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

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

[4] Doshisha Univ, Dept Elect Engn, Kyoto 6100321, Japan

来源：

SOLID STATE IONICS | 2007年 / 178卷 / 15-18期

关键词：

rocksalt structured AgI; electronic structure; superionic conductor; frenkel defect; FP-LMTO method; P-D HYBRIDIZATION; QUADRUPOLAR DEFORMABILITY; CONDUCTIVITY; PHASE;

D O I：

10.1016/j.ssi.2007.05.001

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 electronic structure and diffusion paths of Ag ions in the rocksalt structured phase of AgI (rs-Agl) are studied based on the full-potential linear-muffin-tin-orbital (FP-LMTO) method. Ag ions in the rs-Ag1 start to migrate along the (I 11) direction due to the low energy barrier, as is well known in the cases of AgBr and AgCl. The high ionic conductivity in rs-Agl might be expected from the viewpoint of the empirical overlap parameters between Ag 4d electrons and halogen p electrons. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：1023 / 1026

页数：4

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