First-principles molecular-dynamics simulation of liquid rubidium under high pressures
Physical Review B - Condensed Matter and Materials Physics 55 巻 9 号
5708-5711 頁
1997-05-01 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
First-principles molecular-dynamics simulation of liquid rubidium under high pressures
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| 作成者 |
Shimojo Fuyuki
Zempo Yasunari
Watabe Mitsuo
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| 収録物名 |
Physical Review B - Condensed Matter and Materials Physics
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| 巻 | 55 |
| 号 | 9 |
| 開始ページ | 5708 |
| 終了ページ | 5711 |
| 抄録 |
The effects of compression on the structural and electronic properties of liquid rubidium are studied along the melting curve by means of a first-principles molecular-dynamics simulation. It is shown that the calculated pair distribution functions g(r) are in good agreement with the experimental results for a wide range of pressures; the liquid rubidium is compressed uniformly at 2.5 GPa, and there exist some deviations from the uniform compression at 6.1 GPa. This structural change to a denser state is related to an electronic s-d transition in the liquid state. It is found that, near the triple point, the electronic density of states consists mostly of the s component and, with increasing pressure, the s component decreases gradually over a wide range of energy, and the d component near the Fermi level increases.
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| 言語 |
英語
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| 資源タイプ | 学術雑誌論文 |
| 出版者 |
American Physical Society
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| 発行日 | 1997-05-01 |
| 権利情報 |
Copyright (c) 1997 American Physical Society.
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| 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] 1098-0121
[DOI] 10.1103/PhysRevB.55.5708
[NCID] AA11187113
[DOI] http://dx.doi.org/10.1103/PhysRevB.55.5708
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