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This article is cited in 3 scientific papers (total in 3 papers)
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.
Received: 10.05.2017 Accepted: 23.06.2017
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
Linking options:
https://www.mathnet.ru/eng/co407 https://www.mathnet.ru/eng/co/v41/i4/p476
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Abstract page: | 135 | Full-text PDF : | 123 | References: | 30 |
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