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Raman activity of sp(3) carbon allotropes under pressure: A density functional theory study

Abstract : Raman spectroscopy is a powerful tool to study the intrinsic vibrational characteristics of crystals, and, therefore, it is an adequate technique to explore phase transitions of carbon under pressure. However, the diamond-anvil cell, which is used in experiments to apply pressure, appears as a broad intense feature in the spectra. This feature lies, unfortunately, in the same range as the principal modes of recently proposed sp(3) carbon structures. As these modes are hard to distinguish from the diamond cell background, we analyze all Raman-active modes present in the sp(3) carbon structures in order to find detectable fingerprint features for an experimental identification.
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https://hal-polytechnique.archives-ouvertes.fr/hal-00739054
Contributor : Denis Roura Connect in order to contact the contributor
Submitted on : Tuesday, October 16, 2012 - 5:11:02 PM
Last modification on : Tuesday, September 7, 2021 - 3:13:11 AM

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Jose A. Flores-Livas, Lauri Lehtovaara, Maximilian Amsler, Stefan Goedecker, Stephane Pailhes, et al.. Raman activity of sp(3) carbon allotropes under pressure: A density functional theory study. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2012, 85 (15), pp.NA. ⟨10.1103/PhysRevB.85.155428⟩. ⟨hal-00739054⟩

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