Structural properties and thermodynamic stability of Ba-doped silicon type-I clathrates synthesized under high pressure
Physical Review B - Condensed Matter and Materials Physics 64 巻 4 号
045206- 頁
2001-07-15 発行
アクセス数 : 824 件
ダウンロード数 : 270 件
今月のアクセス数 : 5 件
今月のダウンロード数 : 0 件
この文献の参照には次のURLをご利用ください : https://ir.lib.hiroshima-u.ac.jp/00016643
ファイル情報(添付) |
PhysRevB_64_045206.pdf
617 KB
種類 :
全文
|
タイトル ( eng ) |
Structural properties and thermodynamic stability of Ba-doped silicon type-I clathrates synthesized under high pressure
|
作成者 |
Kitano Akiko
Moriguchi Koji
Yoneyama Mitsuharu
Munetoh Shinji
Shintani Akira
Nishibori Eiji
Takata Masaki
Sakata Makoto
|
収録物名 |
Physical Review B - Condensed Matter and Materials Physics
|
巻 | 64 |
号 | 4 |
開始ページ | 045206 |
抄録 |
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.
|
NDC分類 |
物理学 [ 420 ]
|
言語 |
英語
|
資源タイプ | 学術雑誌論文 |
出版者 |
American Physical Society
|
発行日 | 2001-07-15 |
権利情報 |
Copyright (c) 2001 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 |
[NCID] AA11187113
[ISSN] 1098-0121
[DOI] 10.1103/PhysRevB.64.045206
[DOI] http://dx.doi.org/10.1103/PhysRevB.64.045206
|