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

• 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
• DOI: 10.1134/S0018143924700322
• EISSN: 1608-3148
• ISSN: 0018-1439

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.