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Computer Optics, 2017, Volume 41, Issue 4, Pages 476–483 (Mi co407)  

OPTO-IT

Optical properties of lowest-energy carbon allotropes from the first-principles calculations

V. A. Saleev, A. V. Shipilova

Samara National Research University, Samara, Russia

Abstract: We study optical properties of lowest-energy carbon allotropes in the infrared, visible and ultraviolet spectral ranges in the general gradient approximation of the density functional theory. In our calculations we use an all-electron approach as well as a pseudo-potential approximation. In the infrared range, complex dielectric functions, infrared and Raman spectra have been calculated using a CRYSTAL14 program. Electronic properties and energy-dependent dielectric functions in the visible and ultraviolet spectral ranges are calculated using a VASP program. We describe with good accuracy the experimentally known optical properties of a cubic diamond crystal. Using the obtained set of relevant calculation parameters, we predict the optical constants, dielectric functions and Raman spectra of the lowest-energy hypothetical carbon allotropes and lonsdaleite.

Keywords: optical properties, Raman spectrum, first-principles calculations, density functional theory, crystal structure, carbon allotropes.

Funding Agency Grant Number
Ministry of Education and Science of the Russian Federation 3.5093.2017/8.9
The work was partially funded by the Ministry of Education and Science of the Russian Federation under the Competitiveness Enhancement Program of Samara University for 2013-2020, project 3.5093.2017/8.9.


DOI: https://doi.org/10.18287/2412-6179-2017-41-4-476-483

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Received: 10.05.2017
Accepted:23.06.2017
Language:

Citation: V. A. Saleev, A. V. Shipilova, “Optical properties of lowest-energy carbon allotropes from the first-principles calculations”, Computer Optics, 41:4 (2017), 476–483

Citation in format AMSBIB
\Bibitem{SalShi17}
\by V.~A.~Saleev, A.~V.~Shipilova
\paper Optical properties of lowest-energy carbon allotropes from the first-principles calculations
\jour Computer Optics
\yr 2017
\vol 41
\issue 4
\pages 476--483
\mathnet{http://mi.mathnet.ru/co407}
\crossref{https://doi.org/10.18287/2412-6179-2017-41-4-476-483}


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