Отрывок: 5 – 3.5 %. This is enough large values for experimental test and recognition. The list of calculated IR active modes which initiate absorption of light in IR region are presented in Table 4. The ideal cubic diamond and lonsdaleite crystals do not absorb IR light. It means that experimental viewing of absorption for diamond-like structures may be used for recognition of new sp3 carbon allotropes. Table 3. High-frequency refractive indices along the different direct...
Название : Optical properties of lowest-energy carbon allotropes from the first-principles calculations
Авторы/Редакторы : Saleev, V.A.
Shipilova, A.V.
Ключевые слова : optical properties
Raman spectrum
first-principles calculations
density functional theory
crystal structure
carbon allotropes
Дата публикации : Авг-2017
Издательство : Самарский университет
Библиографическое описание : Saleev VA, Shipilova AV. Optical properties of lowest-energy carbon allotropes from first-principles calculations. Computer Optics 2017; 41(4): 476-483.
Серия/номер : 41;4
Аннотация : 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.
URI (Унифицированный идентификатор ресурса) : https://dx.doi.org/10.18287/2412-6179-2017-41-4-476-483
Другие идентификаторы : Dspace\SGAU\20171010\65550
ГРНТИ: 29.31.21
Располагается в коллекциях: Журнал "Компьютерная оптика"

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