Electronic structure and vibrational properties of Ba8Si46,Ba8AgnSi46-n, and Ba8AunSi46-n

Physical Review B - Condensed Matter and Materials Physics 72 巻 15 号 155441-1-155441-9 頁 2005-10-28 発行
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タイトル ( eng )
Electronic structure and vibrational properties of Ba8Si46,Ba8AgnSi46-n, and Ba8AunSi46-n
作成者
Tse John S.
Iitaka Toshiaki
Kume Tetsuji
Shimizu Hiroyasu
Parlinski K.
収録物名
Physical Review B - Condensed Matter and Materials Physics
72
15
開始ページ 155441-1
終了ページ 155441-9
抄録
The electronic and vibrational structures of Ba8Si46 and Ba8MnSi46-n, where some of the framework Si were replaced by metal (M=Ag or Au) have been studied. Theoretical calculations show that the nature of chemical bonding of the substituted clathrates and their vibrational properties are fundamentally different from Ba8Si46. Low-frequency vibrations associated with the motions of Ba in the large cages and the framework metals have been identified from their Raman spectra. A surprisingly large contribution of the low-frequency modes, particularly those which arise from the Ba vibrations in the large cages, to the electron-phonon coupling parameter in Ba8Si46 was found.
言語
英語
資源タイプ 学術雑誌論文
出版者
American Physical Society
発行日 2005-10-28
権利情報
Copyright (c) 2005 American Physical Society.
出版タイプ Version of Record(出版社版。早期公開を含む)
アクセス権 オープンアクセス
収録物識別子
[ISSN] 0163-1829
[DOI] 10.1103/PhysRevB.72.155441
[NCID] AA11187113
[DOI] http://dx.doi.org/10.1103/PhysRevB.72.155441