Komp'yuternoe predskazanie chetyrekh perspektivnykh nelineyno-opticheskikh materialov dlya raboty v dlinno- i srednevolnovom ul'trafioletovom diapazonakh
- Authors: Alkabakibi I.1, Barma D.D1, Rybkovskiy D.V1, Turdi A.1, Sie T.1, Oganov A.R1
-
Affiliations:
- Issue: Vol 121, No 3-4 (2025)
- Pages: 266-272
- Section: Articles
- URL: https://journals.rcsi.science/0370-274X/article/view/286096
- DOI: https://doi.org/10.31857/S0370274X25020174
- EDN: https://elibrary.ru/HDEPEM
- ID: 286096
Cite item
Abstract
About the authors
I. Alkabakibi
Email: yomn.alkabakibi@skoltech.ru
D. D Barma
Email: daria.barma@skoltech.ru
D. V Rybkovskiy
Email: d.rybkovskiy@skoltech.ru
A. Turdi
Ts. Sie
A. R Oganov
Email: a.oganov@skoltech.ru
References
- E. Garmire, Opt. Express 21, 30532 (2013).
- S. Solgi, M. J. Tafreshi, and M. S. Ghamsari, Crystallogr. Rep. 64, 1138 (2019).
- B. Wu, D. Tang, N. Ye, and C. Chen, Opt. Mater. 5, 105 (1996).
- I. N. Ogorodnikov, V. A. Pustovarov, S. A. Yakovlev, L. I. Isaenko, and S. A. Zhurkov, Phys. Solid State 54, 735 (2012).
- Y. Sun, Z. Yang, D. Hou, and S. Pan, RSC Adv. 7, 2804 (2017).
- R. E. Newnham, Properties of Materials: Anisotropy, Symmetry, Structure, Oxford University Press, Oxford (2020).
- T. T. Tran, H. Yu, J. M. Rondinelli, K. R. Poeppelmeier, and P. S. Halasyamani, Chem. Mater. 28, 5238 (2016).
- M. Mutailipu and S. Pan, Angew Chem. Int. Ed. 59, 20302 (2020).
- M. Xia, X. Jiang, Z. Lin, and R. Li, J. Am. Chem. Soc. 138, 14190 (2016).
- X. Chen, B. Zhang, F. Zhang, Y. Wang, M. Zhang, Z. Yang, K. R. Poeppelmeier, and S. Pan, J. Am. Chem. Soc. 140, 16311 (2018).
- S. M. Aksenov, N. V. Chukanov, V. P. Tarasov, D. A. Banaru, S. A. Mackley, A. M. Banaru, S. V. Krivovichev, and P. C. Burns, J. Phys. Chem. Solids 189, 111944 (2024).
- M. Mutailipu, M. Zhang, Z. Yang, and S. Pan, Acc. Chem. Res. 52, 791 (2019).
- Q. Jing, G. Yang, Z. Chen, X. Dong, and Y. Shi, Inorg. Chem. 57, 1251 (2018).
- C. Xie, A. Tudi, and A. R. Oganov, Chem. Commun. 58, 12491 (2022).
- R. Bubnova, S. Volkov, B. Albert, and S. Filatov, Crystals 7, 93 (2017).
- R. Arun Kumar, J. Chem. 2013, 154862 (2013).
- M. Cheng, X. Hou, Z. Yang, and S. Pan, Mater. Chem. Front. 7, 4683 (2023).
- P.E. Blochl, Phys. Rev. B 50, 17953 (1994).
- G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
- G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
- A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).
- M. Gajdos, K. Hummer, G. Kresse, J. Furthmuller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006).
- C. Aversa and J. E. Sipe, Phys. Rev. B 52, 14636 (1995).
- S. N. Rashkeev, W. R. L. Lambrecht, and B. Segall, Phys. Rev. B 57, 3905 (1998).
- J. L. P. Hughes and J. E. Sipe Phys. Rev. B: Condensed Matter 53(16), 10751 (1996).
- A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, APL Mater. 1, 011002 (2013).
- J. E. Saal, S. Kirklin, M. Aykol, B. Meredig, and C. Wolverton, JOM 65, 1501 (2013).
- S. Kirklin, J. E. Saal, B. Meredig, A. Thompson, J. W. Doak, M. Aykol, S. Ruuhl, and C. Wolverton, Npj Comput Mater 1, 15010 (2015).
- H. Wu, S. Pan, K. R. Poeppelmeier, H. Li, D. Jia, Z. Chen, X. Fan, Y. Yang, J. M. Rondinelli, and H. Luo, J. Am. Chem. Soc. 133, 7786 (2011).
- J. G. Fletcher, F. P. Glasser, and R. A. Howie, Acta Crystallogr. C: Cryst. Struct. Commun. 47, 12 (1991).
- S. Lei, Q. Huang, Y. Zheng, A. Jiang, and C. Chen, Acta Crystallogr. C: Cryst. Struct. Commun. 45, 1861 (1989).
- A. D. Vasiliev, A. V. Cherepakhin, and A. I. Zaitsev, Acta Crystallogr. E: Struct. Rep. Online 66, i48 (2010).
- A. I. Zaitsev, A. S. Aleksandrovskii, A. V. Zamkov, and A. M. Sysoev, Inorg. Mater. 42, 1360 (2006).
- J. Ju, T. Yang, G. Li, F. Liao, Y. Wang, L. You, and J. Lin, Chemistry: A European J. 10, 3901 (2004).
- V. Trinquet, F. Naccarato, G. Brunin, G. Petretto, L. Wirtz, G. Hautier, and G.-M. Rignanese, Sci. Data 11, 757 (2024).
Supplementary files
