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...
Полная запись метаданных
Поле DC | Значение | Язык |
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dc.contributor.author | Kalinin, N.V. | - |
dc.contributor.author | Saleev, V.A. | - |
dc.date.accessioned | 2018-05-07 12:02:34 | - |
dc.date.available | 2018-05-07 12:02:34 | - |
dc.date.issued | 2018 | - |
dc.identifier | Dspace\SGAU\20180504\68902 | ru |
dc.identifier.citation | Kalinin NV, Saleev VA. Ab initio modeling of Raman and infrared spectra of calcite. Computer Optics 2018; 42(2): 263-266. | ru |
dc.identifier.uri | https://dx.doi.org/10.18287/2412-6179-2018-42-2-263-266 | - |
dc.identifier.uri | http://repo.ssau.ru/handle/Zhurnal-Komputernaya-optika/Ab-initio-modeling-of-Raman-and-infrared-spectra-of-calcite-68902 | - |
dc.description.abstract | 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. | ru |
dc.description.sponsorship | The work was partially funded by the Ministry of Education and Science of Russia under Competitiveness Enhancement Program of Samara University for 2013-2020, project 3.5093.2017/8.9. | ru |
dc.language.iso | en | ru |
dc.publisher | Самарский национальный исследовательский университет имении академика С.П. Королева | ru |
dc.relation.ispartofseries | 42/2; | - |
dc.subject | photonics | ru |
dc.subject | calcite | ru |
dc.subject | IR spectrum | ru |
dc.subject | Raman spectrum | ru |
dc.subject | ab initio modeling | ru |
dc.subject | density functional theor | ru |
dc.subject | hybrid functional | ru |
dc.title | Ab initio modeling of Raman and infrared spectra of calcite | ru |
dc.type | Article | ru |
dc.textpart | 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... | - |
dc.classindex.scsti | 29.31.21 | - |
Располагается в коллекциях: | Журнал "Компьютерная оптика" |
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