Structure and lattice dynamics of rare-earth zirconates R2Zr2O7 (R = La-Lu): ab initio calculation
- Autores: Chernyshev V.A.1, Glukhov K.I.1, Zayats P.A.2
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Afiliações:
- Ural Federal University
- M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences
- Edição: Volume 88, Nº 9 (2024)
- Páginas: 1336–1344
- Seção: Condensed Matter Physics
- URL: https://rjpbr.com/0367-6765/article/view/681816
- DOI: https://doi.org/10.31857/S0367676524090016
- EDN: https://elibrary.ru/OETUZT
- ID: 681816
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Resumo
An ab initio calculation of the structure and properties of the row of rare earth zirconates R2Zr2O7 (R = La-Lu) were performed. The crystal structure, phonon spectrum, and elastic properties of R2Zr2O7 (R = La-Lu) have been calculated. Vickers Hardness was calculated. The influence of hydrostatic pressure on the frequencies of phonon modes have been studied. The CRYSTAL17 program was used.
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Sobre autores
V. Chernyshev
Ural Federal University
Autor responsável pela correspondência
Email: vladimir.chernyshev@urfu.ru
Rússia, Ekaterinburg
K. Glukhov
Ural Federal University
Email: vladimir.chernyshev@urfu.ru
Rússia, Ekaterinburg
P. Zayats
M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences
Email: vladimir.chernyshev@urfu.ru
Rússia, Ekaterinburg
Bibliografia
- Pokhrel M., Alcoutlabi M., Mao Y. // J. Alloys Compounds. 2017. V. 693. P. 719.
- Tong Y., Wang Y., Yu Z. et al. // Mater. Lett. 2008. V. 62. P. 889.
- Klee W.E., Weitz G. // J. Inorg. Nucl. Chem. 1969. V. 31. P. 2367.
- Обамби М.А., Загребин М.А., Бучельников В.Д. // Изв. РАН. Сер. физ. 2023. Т. 87. № 4. С. 481; Obambi M.A., Zagrebin M.A., Buchelnikov V.D. // Bull. Russ. Acad. Sci. Phys. 2023. V. 87. No. 4. P. 416.
- Байбулова Г.Ш., Лачинов А.Н., Гадиев Р.М. и др. // Изв. РАН. Сер. физ. 2020. Т. 84. № 5. С. 688.
- Dovesi R., Erba A., Orlando R. et al. // WIREs Comput. Mol. Sci. 2018. V. 8. No. 4. Art. No. e1360.
- Perdew J.P., Burke K., Ernzerhof M. // Phys. Rev. Lett. 1996. V. 77. P. 3865.
- Becke A.D. // J. Chem. Phys. 1993. V. 98. P. 5648.
- Demichelis R., Civalleri B., Ferrabone M., Dovesi R. // Int. J. Quantum Chem. 2010. V. 110. P. 406.
- Adamo C., Barone V. // J. Chem. Phys. 1999. V. 110. P. 6158.
- Medvedev M.G., Bushmarinov I.S., Sun J. et al. // Science. 2017. V. 355. No. 6320. P. 49.
- Pierre M.L., Orlando R., Maschio L. et al. // J. Comput. Chem. 2011. V. 32. No. 9. P. 1775.
- https://www.tc.uni-koeln.de/PP/clickpse.en.html
- Maschio L., Kirtman B., Orlando R., Rerat M. // J. Chem. Phys. 2012. V. 137. No. 20. Art. No. 204113.
- Maschio L., Kirtman B., Rerat M. et al. // J. Chem. Phys. 2013. V. 139. No. 16. Art. No. 164102.
- Perger W.F., Criswell J., Civalleri B., Dovesi R. // Comput. Phys. Commun. 2009. V. 180. P. 1753.
- Чернышев В.А. // ФТТ. 2021. Т. 63. № 7. С. 952; Chernyshev V.A. // Phys. Solid State. 2021. V. 63. No. 7. P. 953.
- Kumar A., Singh D.K., Manam J. // J. Mater. Sci. Mater. Electron. 2019. V. 30. P. 2360.
- Vassen R., Cao X., Tietz F. et al. // J. Amer. Ceram. Soc. 2000. V. 83. P. 2023.
- van Dijk M.P., de Vries K.J., Burggraaf A.J. // Solid State Ionics. 1983. V. 9–10. P. 913.
- Wu J., Wei X., Padture N.P. et al. // J. Amer. Ceram. Soc. 2002. V. 85. P. 3031.
- Tian Y., Xu B., Zhao Z. // Int. J. Refract. Met. Hard Mater. 2012. V. 33. P. 93.
- Корабельников Д.В., Журавлев Ю.Н. // ФТТ. 2016. Т. 58. № 6. С. 1129; Korabel’nikov D.V., Zhuravlev Y.N. // Phys. Solid State. 2016. V. 58. No. 6. P. 1166.
- Zhang H., Sun K., Xu Q. et al. // J. Rare Earths. 2009. V. 27. No. 2. P. 222.
- Shimamura K., Arima T., Idemitsu K., Inagaki Y. // Int. J. Thermophys. 2007. V. 28. P. 1074.
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