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Raman activity of sp3 carbon allotropes under pressure: A density functional theory study

Authors: J.A. Flores-Livas, L. Lehtovaara, M. Amsler, S. Goedecker, S. Pailhès, S. Botti, A. San Miguel, and M.A.L. Marques

Ref.: Phys. Rev. B 85, 155428 (2012)

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 sp3 carbon structures. As these modes are hard to distinguish from the diamond cell background, we analyze all Raman-active modes present in the sp3 carbon structures in order to find detectable fingerprint features for an experimental identification.

Citations: (Google scholar)

DOI: 10.1103/PhysRevB.85.155428

URL: link.aps.org

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Bibtex:

@article{Flores_Livas_2012,
	doi = {10.1103/physrevb.85.155428},
	url = {https://doi.org/10.1103%2Fphysrevb.85.155428},
	year = 2012,
	month = {apr},
	publisher = {American Physical Society ({APS})},
	volume = {85},
	number = {15},
	author = {Jos{\'{e}} A. Flores-Livas and Lauri Lehtovaara and Maximilian Amsler and Stefan Goedecker and St{\'{e}}phane Pailh{\`{e}}s and Silvana Botti and Alfonso San Miguel and Miguel A. L. Marques},
	title = {Raman activity ofsp3carbon allotropes under pressure: A density functional theory study},
	journal = {Physical Review B}
}