Quantum-Chemical Modeling of Dispersed Systems with the Yttrium Aluminum Garnet Base

Quantum-Chemical Modeling of Dispersed Systems with the Yttrium Aluminum Garnet Base

The laser material Y 3 Al 5 O 12 (YAG), originally known in the form of a single crystal, has become widespread and widely commercialized in the form of optical ceramics. The desire to expand by the size effect the functionality of materials made from nanocrystals actualizes studying the influence o...

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Bibliographic Details
Published in:High energy chemistry Vol. 58; no. 4; pp. 362 - 368
Main Authors: Plekhovich, S. D., Plekhovich, A. D., Kut’in, A. M., Rostokina, E. E., Budruev, A. V., Biryukova, T. Yu
Format: Journal Article
Language:English
Published: Moscow Pleiades Publishing 01-08-2024
Springer Nature B.V
Subjects:
Absorption spectra
Aluminum
Chemistry
Chemistry and Materials Science
Commercialization
Glass ceramics
Infrared spectra
Optical properties
Photonics
Physical Chemistry
Quantum chemistry
Single crystals
Size effects
YAG lasers
IR and Raman spectra
electronic absorption spectrum
yttrium aluminum garnet
structural fragments
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Summary:The laser material Y 3 Al 5 O 12 (YAG), originally known in the form of a single crystal, has become widespread and widely commercialized in the form of optical ceramics. The desire to expand by the size effect the functionality of materials made from nanocrystals actualizes studying the influence of their structure on the optical (vibrational and electronic) and other properties of new promising materials with the YAG base, including glass ceramics. In this work, models of crystalline yttrium aluminum garnet fragments have been calculated using the DFT/uPBEPBE/SDD, DFT/uPBEPBE/lanl2DZ, and DFT/uB3PW91/SDD methods. Infrared spectra have been calculated using the DFT/uPBEPBE/lanl2DZ method, and absorption bands at calculated wave numbers have been correlated with the measured ones. The electronic absorption spectrum and level energies have been calculated using the DFT/RB3PW91/SDD method.
ISSN:0018-1439
1608-3148
DOI:10.1134/S0018143924700322