mriselMagnetic Resonance in SolidsMagnetic Resonance in Solids2072-5981Kazan Federal University10.26907/mrsej-24203mrisel-256Research ArticleСтатьиCrystal structure of impurity centers Eu3+ and Dy3+ in Re2Ti2O7 (Re=Gd,Tb) crystals: ab initio calculationChernyshevV. A.

Ekaterinburg 620002

vladimir.chernyshev@urfu.ruUral Federal UniversityRussian Federation202429082024262SPECIAL ISSUE dedicated to Boris Z. Malkin's 85th birthday24203 (5 pp.)Copyright © Chernyshev V.A., 20242024Chernyshev V.A.Chernyshev V.A.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.mrsej.ru/jour/article/view/256

Within the framework of the DFT approach, with a hybrid functional PBE0 that takes into account the contribution of nonlocal exchange in the Hartree-Fock formalism, the structure of impurity centers Gd2Ti2O7:Eu3+, Gd2Ti2O7 :Dy3+ and Tb2Ti2O7:Eu3+ was calculated. It has been shown that there is practically no lattice distortion in these impurity centers.

DFTHybrid functionalsPyrochloresImpurity centersThis study was supported by the Ministry of Education and Science of the Russian Federation (project No. FEUZ-2023-0017)ReferencesPan W., Phillpot S. R., Wan C., Chernatynskiy A., Qu Z., MRS Bulletin 37, 917 (2012).Pan W., Phillpot S. R., Wan C., Chernatynskiy A., Qu Z., MRS Bulletin 37, 917 (2012).Wuensch B. J., Eberman K. W., Heremans C., Ku E. M., Onnerud P., Yeo E. M. E., Haile S. M., Stalick J. K., Jorgensen J. D., Solid State Ionics 129, 111 (2000).Wuensch B. J., Eberman K. W., Heremans C., Ku E. M., Onnerud P., Yeo E. M. E., Haile S. M., Stalick J. K., Jorgensen J. D., Solid State Ionics 129, 111 (2000).Sickafus K. E., Minervini L., Grimes R. W., Valdez J. A., Ishimaru M., Li F., McClellan K. J., Hartmann T., Science 289, 748 (2000).Sickafus K. E., Minervini L., Grimes R. W., Valdez J. A., Ishimaru M., Li F., McClellan K. J., Hartmann T., Science 289, 748 (2000).Masud A., Singh B. K., J.Lahiri, Das N. K., Himanshu A. K., AIP Conference Proceedings 2995, 020059 (2024).Masud A., Singh B. K., J.Lahiri, Das N. K., Himanshu A. K., AIP Conference Proceedings 2995, 020059 (2024).Liao J., Kong L., Wang Q., Li J., Peng G., Journal of Advanced Optics and Photonics 1, 95 (2018).Liao J., Kong L., Wang Q., Li J., Peng G., Journal of Advanced Optics and Photonics 1, 95 (2018).Batulin R. G., Cherosov M. A., Gil’mutdinov I. F., Khaliulin B. F., Kiiamov A. G., Klekovkina V. V., Malkin B. Z., Mukhamedshin I. R., Mumdzhi I. E., Nikitin S. I., Rodionov A. A., Yusupov R. V., Physics of the Solid State 5, 818 (2019).Batulin R. G., Cherosov M. A., Gil’mutdinov I. F., Khaliulin B. F., Kiiamov A. G., Klekovkina V. V., Malkin B. Z., Mukhamedshin I. R., Mumdzhi I. E., Nikitin S. I., Rodionov A. A., Yusupov R. V., Physics of the Solid State 5, 818 (2019).Malkin B. Z., Lummen T. T., van Loosdrecht P. H., Dhalenne G., Zakirov A. R., Journal of Physics: Condensed Matter 22, 276003 (2010).Malkin B. Z., Lummen T. T., van Loosdrecht P. H., Dhalenne G., Zakirov A. R., Journal of Physics: Condensed Matter 22, 276003 (2010).Berwal U., Singh V., Sharma R., Ceramics International 49, 8897 (2023).Berwal U., Singh V., Sharma R., Ceramics International 49, 8897 (2023).Singh P., Pal A., Gangwar V. K., Ghosh S., Singh R. K., Ghosh A. K., Chatterjee S., Journal of Magnetism and Magnetic Materials 490, 165512 (2019).Singh P., Pal A., Gangwar V. K., Ghosh S., Singh R. K., Ghosh A. K., Chatterjee S., Journal of Magnetism and Magnetic Materials 490, 165512 (2019).Kuo-Min L., Chih-Cheng L., Yuan-Yao L., Nanotechnology 17, 1745 (2006).Kuo-Min L., Chih-Cheng L., Yuan-Yao L., Nanotechnology 17, 1745 (2006).Arbuznikov A. V., Journal of Structural Chemistry 48, S1 (2007).Arbuznikov A. V., Journal of Structural Chemistry 48, S1 (2007).Dovesi R., Saunders V. R., Roetti C., Orlando R., Zicovich-Wilson C. M., Pascale F., Civalleri B., Doll K., Harrison N. M., Bush I. J., D’Arco P., Llunel M., Causa M., Noel Y., Maschio L., Erba A., Rerat M., Casassa S., CRYSTAL17 User’s Manual. Gruppo di Chimica Teorica, Dipartimento di Chimica (2017).Dovesi R., Saunders V. R., Roetti C., Orlando R., Zicovich-Wilson C. M., Pascale F., Civalleri B., Doll K., Harrison N. M., Bush I. J., D’Arco P., Llunel M., Causa M., Noel Y., Maschio L., Erba A., Rerat M., Casassa S., CRYSTAL17 User’s Manual. Gruppo di Chimica Teorica, Dipartimento di Chimica (2017).Peintinger M. F., Oliveira D. V., Bredow T. J., Journal of Computational Chemistry 34, 451 (2012).Peintinger M. F., Oliveira D. V., Bredow T. J., Journal of Computational Chemistry 34, 451 (2012).Li Q. J., Xu L. M., Fan C., Zhang F. B., Lv Y. Y., Ni B., Zhao Z. Y., Sun. X., Journal of Crystal Growth 377, 96 (2013).Li Q. J., Xu L. M., Fan C., Zhang F. B., Lv Y. Y., Ni B., Zhao Z. Y., Sun. X., Journal of Crystal Growth 377, 96 (2013).Subramanian M., Aravamudan G., Rao G. S., Progress in Solid State Chemistry 15, 55 (1983).Subramanian M., Aravamudan G., Rao G. S., Progress in Solid State Chemistry 15, 55 (1983).

The authors declare that there are no conflicts of interest present.