Dynamics of elemental lithium at megabar pressures

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.73.212301
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Journal titlePhys. Rev. B
Physical Review B (Condensed Matter and Materials Physics)
Pages2123013; # of pages: 212299
Subjectab initio calculations; band structure; high-pressure effects; lithium; phonons; Raman spectra
AbstractA 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.
Publication date
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12329208
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Record identifier4d1de0a2-2f24-416d-adb0-d686856a435f
Record created2009-09-10
Record modified2016-05-09
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