Отрывок: Another important characteristic of the elastic prop- erties of a crystal is the dispersion spectrum of phonons and the density of states of the phonon spectrum, which are shown in Fig. 1, the calculation is performed with a basic set of BSD for the supercell {2, 2, 2}. Table 2. Non-zero elastic constants of calcite Constants Cab, and elastic module, GPa Experiment, [12] Basic...
Название : Ab initio modeling of Raman and infrared spectra of calcite
Авторы/Редакторы : Kalinin, N.V.
Saleev, V.A.
Ключевые слова : photonics
IR spectrum
Raman spectrum
ab initio modeling
density functional theor
hybrid functional
Дата публикации : 2018
Издательство : Самарский национальный исследовательский университет имении академика С.П. Королева
Библиографическое описание : Kalinin NV, Saleev VA. Ab initio modeling of Raman and infrared spectra of calcite. Computer Optics 2018; 42(2): 263-266.
Серия/номер : 42/2;
Аннотация : Calcite is the most thermodynamically stable polymorphic phase of the CaCO3 crystal. It is widely used in modern optical instruments operating in the infrared and visible wavelengths of electromagnetic radiation. In particular, due to its anisotropic properties, calcite is used in polarization optics devices. Ab initio quantum mechanical modeling of the Raman and infrared spectra of calcite makes it possible to better understand the structure and nature of the chemical bonds of the compound, and find the optimal conditions for the effective use of unique properties of calcite in photonics tools. The calculations are performed within the framework of the density functional theory in the CRYSTAL program, using the “hybrid” B3LYP functional and the all-electronic bases of the STO-6G, PO-TZVP and BSD atomic orbitals of the Gaussian type. The obtained results for the elastic constants, Raman and infrared spectra of calcite agree satisfactorily with the available experimental data for the basic sets of POB-TZVP and BSD.
URI (Унифицированный идентификатор ресурса) : https://dx.doi.org/10.18287/2412-6179-2018-42-2-263-266
Другие идентификаторы : Dspace\SGAU\20180504\68902
ГРНТИ: 29.31.21
Располагается в коллекциях: Журнал "Компьютерная оптика"

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