| Item type |
デフォルトアイテムタイプ_（フル）(1) |
| 公開日 |
2023-03-18 |
| タイトル |
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|
タイトル |
Structural properties and thermodynamic stability of Ba-doped silicon type-I clathrates synthesized under high pressure |
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言語 |
en |
| 作成者 |
Kitano, Akiko
Moriguchi, Koji
Yoneyama, Mitsuharu
Munetoh, Shinji
Shintani, Akira
Fukuoka, Hiroshi
Yamanaka, Shoji
Nishibori, Eiji
Takata, Masaki
Sakata, Makoto
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| アクセス権 |
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アクセス権 |
open access |
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アクセス権URI |
http://purl.org/coar/access_right/c_abf2 |
| 権利情報 |
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|
権利情報 |
Copyright (c) 2001 American Physical Society |
| 主題 |
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主題Scheme |
NDC |
|
主題 |
420 |
| 内容記述 |
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内容記述 |
We present a joint experimental and theoretical study of the stability and structural properties of Ba-doped silicon type-I clathrates Ba8Si46 synthesized under high pressures. The thermodynamic stability of Ba8Si46 under high pressure has been discussed from the total energy calculations of some barium silicides within the local density approximation (LDA). We have theoretically found that pressure favors the formation of the clathrate phase as experimentally observed. We have also performed a synchrotron x-ray-diffraction experiment of Ba8Si46 prepared under high pressures. Some of the missing endohedral Ba elements in the small cage of Si(20) have been observed by x-ray crystallography, while big cages of Si(24) are found to be completely occupied by Ba elements. The stabilization energies of Ba atoms in the endohedral sites estimated within the present LDA calculation suggest that this is presumably attributed to the energetical site preference of Ba atoms between d(6) and a(2) sites. In addition, the isothermal parameter of Ba in the big cage of Si(24) has been found to be larger than that in the small Si(20) unit, which is consistent with some theoretical predictions in earlier works. |
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言語 |
en |
| 出版者 |
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出版者 |
American Physical Society |
| 言語 |
|
|
言語 |
eng |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 出版タイプ |
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|
出版タイプ |
VoR |
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出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
| 関連情報 |
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識別子タイプ |
DOI |
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関連識別子 |
10.1103/PhysRevB.64.045206 |
| 関連情報 |
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|
識別子タイプ |
DOI |
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|
関連識別子 |
http://dx.doi.org/10.1103/PhysRevB.64.045206 |
| 収録物識別子 |
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収録物識別子タイプ |
NCID |
|
収録物識別子 |
AA11187113 |
| 収録物識別子 |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
1098-0121 |
| 開始ページ |
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開始ページ |
045206 |
| 書誌情報 |
Physical Review B - Condensed Matter and Materials Physics
Physical Review B - Condensed Matter and Materials Physics
巻 64,
号 4,
p. 045206,
発行日 2001-07-15
|
| 旧ID |
16643 |
PhysRevB_64_045206.pdf (617.3 KB)
