Optical properties of lowest-energy carbon allotropes from the first-principles calculations
Saleev V.A., Shipilova A.V.


Samara National Research University, Samara, Russia

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.

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

Saleev VA, Shipilova AV. Optical properties of lowest-energy carbon allotropes from first-principles calculations. Computer Optics 2017; 41(4): 476-483. DOI: 10.18287/2412-6179-2017-41-4-476-483.


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