| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevB.73.212301 |
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| Author | Search for: Tse, John; Search for: Klug, Dennis1; Search for: Iitaka, Toshiaki |
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| Affiliation | - National Research Council Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Subject | ab initio calculations; band structure; high-pressure effects; lithium; phonons; Raman spectra |
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| Abstract | A recent report on the Raman observation of a high-pressure broken-symmetry phase of Li at 120 megabar pressures is examined with first-principles electron structure and phonon calculations. The results show that the observed very high-frequency Li-Li vibration, approximately 1800 cm�1, cannot be reproduced by the "dimer" structure proposed earlier or a recently found energetically competitive orthorhombic structure. Model calculations show that such a high Li vibrational frequency could, in principle, be achieved at a Li-Li contact less than 1.2 � in a linear chain. However, no stable structure was found in the megabar pressure range that satisfies this condition. |
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| Publication date | 2006-06-01 |
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| Publisher | American Physical Society |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12329208 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 4d1de0a2-2f24-416d-adb0-d686856a435f |
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| Record created | 2009-09-10 |
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| Record modified | 2023-06-23 |
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