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作者:

Sun, Shao-rui (Sun, Shao-rui.) (学者:孙少瑞) | Xia, Ding-guo (Xia, Ding-guo.) (学者:夏定国)

收录:

EI Scopus SCIE

摘要:

The ionic conduction mechanisms of some super ionic conductors, alpha-AgI, beta-Ag2S, and alpha-Ag2Se, have been investigated by means of ab-initio calculations using the VASP (Vienna Ab-initio Simulation Package) code. Each of these phases has a BCC (body-centered cubic) sub-lattice formed by the anions, while the cations, which partially occupy the 12d sites, migrate along pathways through the centers of the faces of the tetrahedra. The calculated band gaps of alpha-AgI, beta-Ag2S, and alpha-Ag2Se are 0.88 eV, 0.06 eV, and 0 eV, respectively, which implies that alpha-AgI is only an ionic conductor, whereas beta-Ag2S and alpha-Ag2Se are mixed electronic and ionic conductors. (C) 2008 Elsevier B.V. All rights reserved.

关键词:

AgI First-principle calculation Ionic conductor

作者机构:

  • [ 1 ] [Sun, Shao-rui]Beijing Univ Technol, Environm & Energy Coll, Environm Electrochem Lab, Beijing 10022, Peoples R China
  • [ 2 ] [Xia, Ding-guo]Beijing Univ Technol, Environm & Energy Coll, Environm Electrochem Lab, Beijing 10022, Peoples R China

通讯作者信息:

  • 夏定国

    [Xia, Ding-guo]Beijing Univ Technol, Environm & Energy Coll, Environm Electrochem Lab, Beijing 10022, Peoples R China

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来源 :

SOLID STATE IONICS

ISSN: 0167-2738

年份: 2008

期: 40

卷: 179

页码: 2330-2334

3 . 2 0 0

JCR@2022

ESI学科: PHYSICS;

JCR分区:1

被引次数:

WoS核心集被引频次: 18

SCOPUS被引频次: 21

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