电邮这篇文章 Quantum-chemical modeling of dispersed systems with the yttrium aluminum garnet base
- 作者: Plekhovich C.D.1, Plekhovich A.D.2, Kutiin A.M.2, Rostokina E.E.2, Budruev A.V.1, Biryukova T.Y.1
-
隶属关系:
- Lobachevsky State University
- Institute of Chemistry of High-Purity Substances of the Russian Academy of Sciences
- 期: 卷 58, 编号 4 (2024)
- 页面: 245-252
- 栏目: PHOTONICS
- URL: https://rjraap.com/0023-1193/article/view/661376
- DOI: https://doi.org/10.31857/S0023119324040022
- EDN: https://elibrary.ru/TQJCPG
- ID: 661376
如何引用文章
开放存取
##reader.subscriptionAccessGranted##
详细
Laser material Y3Al5O12 (YAG), originally known in the form of a single-crystal, has been distributed and widely commercialized in the form of optical ceramics. The desire to expand the functionality of materials made of nanocrystals due to the size effect actualizes the study of 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 alumina-iodine garnet fragments have been calculated by DFT/uPBEPBE/SDD, DFT/uPBEPBE/lanl2DZ, and DFT/uB3PW91/SDD methods. The IR spectra were calculated by DFT/uPBEPBE/lanl2DZ method and the absorption bands of the calculated wave numbers were correlated with the measured ones. The electronic absorption spectrum and energy levels were calculated by the DFT/RB3PW91/SDD method.
全文:
作者简介
C. Plekhovich
Lobachevsky State University
编辑信件的主要联系方式.
Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod
A. Plekhovich
Institute of Chemistry of High-Purity Substances of the Russian Academy of Sciences
Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod
A. Kutiin
Institute of Chemistry of High-Purity Substances of the Russian Academy of Sciences
Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod
E. Rostokina
Institute of Chemistry of High-Purity Substances of the Russian Academy of Sciences
Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod
A. Budruev
Lobachevsky State University
Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod
T. Biryukova
Lobachevsky State University
Email: plekhovich@ihps-nnov.ru
俄罗斯联邦, Nizhny Novgorod
参考
- Osipov V.V., Shitov V.A., Maksimov R.N., Solomonov V.I., Lukyashin K.E., Orlov A.N. // Photonics. 2018. V. 12. № 3. P. 318–334.
- Ikesue A., Aung Y.L., Taira T., Kamimura T., Yoshida K., Messing. G.L. // Annu. Rev. Mater. Res. 2006. V. 36. P. 397.
- Lukowiak A., Wiglusz R.J., Maczka M., Gluchowski P., Strek W. // Chemical Physics Letters. 2010. V. 494. № 4–6. P. 279–283. https://doi.org/10.1016/j.cplett.2010.06.033
- Solomonov V.I., Osipov V.V., Shitov V.A., Lukyashin K.E., Bubnova A.S. // Optics and Spectroscopy. 2020. V. 128, Iss. 1. P. 5–9. https://doi.org/10.21883/OS.2020.01.48831.117-19
- Volzhenskaya L.G., Zorenko Y.V., Patsagan N.I., Pashkovsky M.V. // Opt. and Spectrum. 1987. V. 63. № 1. P. 135.
- Zorenko Y.V., Pashkovsky M.V., Batenchuk M.M., Limarenko L.N., Nazar I.V. // Opt. and Spectrum. 1996. V. 80. No. 5. P. 776.
- Balabanov S.S., Gavrishchuk E.M., Rostokina E.Ye., Plekhovich A.D., Kuryakov V.N., Amarantov S.V., et al. // Ceramics International. 2016. V. 42. P. 17571–17580. https://doi.org/10.1016/j.ceramint.2016.08.071
- Bangjun L., Ke Gai, Qian W., Tong Z. // Ceram. Int. 2023. V. 49. № 19. P. 32318–32323. https://doi.org/10.1016/j.ceramint.2023.07.098
- Balabanov S.S., Gavrishchuk E.M., Drobotenko V.V., Plekhovich A.D., Rostokina E.E. // Neorg. Mater. 2014. V. 50. № 10. P. 1114–1118. https://doi.org/10.7868/S0002337X14100030
- Frisch M.J., Trucks G.W., Schlegel H.B., et.al. // Gaussian 03 Gaussian, Inc., Wallingford, CT. 2003.
- Data retrieved from the Materials Project for Y3Al5O12 (mp-3050) from database version v2022.10.28. https://doi.org/10.17188/1204905
- Dobrzycki Ł., Bulska E., Pawlak D.A., Frukacz Z., Wozniak K. // Inorg. Chem. 2004. V. 43. P. 7656–7664. https://doi.org/10.1021/ic049920z
- Roose N.S., Anisimov N.A. // Opt. and Spectrum. 1975. V. 38. № 3. P. 627.
补充文件
