- PII
- S30346088S0023119325030037-1
- DOI
- 10.7868/S3034608825030037
- Publication type
- Article
- Status
- Published
- Authors
- Volume/ Edition
- Volume 59 / Issue number 3
- Pages
- 153-159
- Abstract
- The spatial-structural models of clusters of rare-earth-doped aluminum-yttrium garnet-Nd/Sm/Eu/Gd:YAG-were optimized using the DFT/uB3PW91/SDD method to achieve minimum potential energy. The characteristic bond lengths, angles, charge values, as well as their changes upon substitution of one yttrium atom by Nd, Sm, Eu, Gd ions were determined. The calculation of IR spectra and the correlation of absorption bands of calculated and recorded wave numbers for crystalline YAG and Nd/Sm/Eu/Gd: YAG nanoclusters were performed. The electronic spectrum for Nd/Sm/Eu:YAG models was calculated by the TD-SCF/gen/def2-SVP method. The energies of the levels were determined and the band gap was calculated.
- Keywords
- DFT моделирование алюмоиттриевый гранат люминесцентная керамика ионы Nd Sm Eu и Gd ИК и КР-спектры электронный спектр
- Date of publication
- 01.03.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 12
References
- 1. Veiko V.P., Kieu Q.K. // Proceedings of SPIE. 2004. V. 5399. P.11.
- 2. Пермякова И.Е. // Изв. РАН. Сер. физ. 2018. Т. 82. № 9. С. 1197 [Permyakova I.E. // Bull. Russ. Acad. Sci. Phys. 2018. V. 78. № 9. P. 1086].
- 3. Lotarev S.V., Lipatiev A.S., Lipateva T.O., Lopatina E.V., Sigaev V.N. // Crystals. 2021. V. 11. P. 193. https://doi.org/10.3390/cryst11020193
- 4. Veiko V.P., Kostuk G.K., Niconorov N.V., Yakovlev E.B. // Izv. AN SSSR. Ser. fiz. V. 72. № 2. P. 184.
- 5. Lysenko S.A., Yuryshev N.N., Vagin N.P. // Phys. Atomic Nuclei. 2022. V. 85. № 10. P. 1773.
- 6. Vagin N.P., Lysenko S.A., Yuryshev N.N. // J. Phys.: Conference Series. 2021. V. 2036. № 1. P. 012036.
- 7. Peixin Z., Genyu C., Shaoxiang C., Mingquan Li // J. of Mater. Res. and Techn. 2022. V. 20. P. 2309. https://doi.org/10.1016/j.jmrt.2022.07.162
- 8. Changhwan Kim, Ik-Bu Sohn // Opt. Mater. Expr. 2014. V. 4. № 11. P. 2233. https://doi.org/10.1016/j.jmrt.2022.07.162
- 9. Степаненко С.А. Фотонный компьютер: структура и алгоритмы, оценки параметров // Фотоника. 2017. № 7. C. 67. https://doi.org/10.22184/1993-7296.2017.67.7.72.83
- 10. Полуэктов А.О. Оптический логический элемент / Патент РФ 20751061 от 10.03.1997.
- 11. Чувылкин Н.Д., Жидомиров Г.М. // Ж. физ. химии. 1981. T. 55. C.1.
- 12. Родунер Э. Размерные эффекты в наноматериалах М.: Техносфера. 2010. 352 c. [Roduner E. Size Effects in Nanomaterials. Moscow: Tekhnosfera; 2010. (In Russian)].
- 13. Timoshenko A.D., Matvienko O.O., Doroshenko A.G., Parkhomenko S.V., Vorona I.O., Kryzhanovska O.S. et al. // Ceramics Int. 2023. V. 49. № 5. P. 7524.
- 14. Kutyin A.M., Rostokina E.Ye., Gavrishchuk E.M., Drobotenko V.V., Plekhovich A.D., Yunin P.A. // Ceram. Int. 2015. V. 41. P. 10616. https://doi.org/10.1016/j.ceramint.2015.04.161
- 15. Плехович А.Д., Кутьин А.М., Ростокина Е.Е., Комшина М.Е., Балуева К.В., Шумовская К.Ф. и др. // Неорг. Мат. 2024. № 5.
- 16. Jenkins R., Snyder R.L. Introduction to X-ray Powder Diffractometry: John Wiley & Sons Inc., 1996. P. 89. https://doi.org/10.5860/choice.34-2807
- 17. Plekhovich S.D., Plekhovich A.D., Kut’in A.M., Rostokina E.E., Budruev A.V., Biryukova T.Yu. // High Energy Chemistry. 2024. V. 58. № 4. P. 362.
- 18. Data retrieved from the Materials Project for Y3Al5O12 (mp-3050) from database version v2022.10.28.
- 19. Frisch M.J., Trucks G.W., Schlegel H.B. et.al. // Gaussian 03 Gaussian, Inc., Wallingford, CT. 2003.
- 20. Плехович А.Д., Кутьин А.М., Балуева К.В., Ростокина Е.Е., Комшина М.Е., Шумовская К.Ф. // Ж. Неорг. Хим. 2024. Т. 69. № 8. С. 1155.
- 21. Kuznetsov V., Smit K., Stepanov D. // Report number: DST-Group-TR-3697. Defence Science and Technology Group (DST).
- 22. Shi C., Hua W., Charles L., Melcher, Yiquan Wu // Opt. mater. Expr. 2013. V. 3 № 12. P. 1. https://doi.org/10.1364/OME.3.002022
