First-principles molecular-dynamics simulation of liquid rubidium under high pressures
Physical Review B - Condensed Matter and Materials Physics Volume 55 Issue 9
Page 5708-5711
published_at 1997-05-01
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| File | |
| Title ( eng ) |
First-principles molecular-dynamics simulation of liquid rubidium under high pressures
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| Creator |
Shimojo Fuyuki
Zempo Yasunari
Watabe Mitsuo
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| Source Title |
Physical Review B - Condensed Matter and Materials Physics
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| Volume | 55 |
| Issue | 9 |
| Start Page | 5708 |
| End Page | 5711 |
| Abstract |
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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| Language |
eng
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| Resource Type | journal article |
| Publisher |
American Physical Society
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| Date of Issued | 1997-05-01 |
| Rights |
Copyright (c) 1997 American Physical Society.
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| Publish Type | Version of Record |
| Access Rights | open access |
| Source Identifier |
[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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