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

Jose A. Flores-Livas (1) , Lauri Lehtovaara (1) , Maximilian Amsler (2) , Stefan Goedecker (2) , Stephane Pailhes (1) , Silvana Botti (1, 3) , Alfonso San Miguel (1) , Miguel A. L. Marques (1)

1 LPMCN - Laboratoire de Physique de la Matière Condensée et Nanostructures
2 Unibas - Université de Bâle = University of Basel = Basel Universität
3 LSI - Laboratoire des Solides Irradiés - Irradiated Solids Laboratory

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.

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), 2012, 85 (15), pp.NA. ⟨10.1103/PhysRevB.85.155428⟩. ⟨hal-00739054⟩