Enviar artigo por via de e-mail 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://bakhtiniada.ru/0367-6765/article/view/283347
- DOI: https://doi.org/10.31857/S0367676524090016
- EDN: https://elibrary.ru/OETUZT
- ID: 283347
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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
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