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 vibration, approximately , 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 contact less than in a linear chain. However, no stable structure was found in the megabar pressure range that satisfies this condition.
- Received 4 April 2006
DOI:https://doi.org/10.1103/PhysRevB.73.212301
©2006 American Physical Society