Electronic structure and vibrational properties of Ba8Si46,Ba8AgnSi46-n, and Ba8AunSi46-n
Physical Review B - Condensed Matter and Materials Physics Volume 72 Issue 15
Page 155441-1-155441-9
published_at 2005-10-28
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| File | |
| Title ( eng ) |
Electronic structure and vibrational properties of Ba8Si46,Ba8AgnSi46-n, and Ba8AunSi46-n
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| Creator |
Tse John S.
Iitaka Toshiaki
Kume Tetsuji
Shimizu Hiroyasu
Parlinski K.
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| Source Title |
Physical Review B - Condensed Matter and Materials Physics
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| Volume | 72 |
| Issue | 15 |
| Start Page | 155441-1 |
| End Page | 155441-9 |
| Abstract |
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.
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
American Physical Society
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| Date of Issued | 2005-10-28 |
| Rights |
Copyright (c) 2005 American Physical Society.
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| Publish Type | Version of Record |
| Access Rights | open access |
| Source Identifier |
[ISSN] 0163-1829
[DOI] 10.1103/PhysRevB.72.155441
[NCID] AA11187113
[DOI] http://dx.doi.org/10.1103/PhysRevB.72.155441
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