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Structure and Lattice Dynamics of R\(_2\)Sn\(_2\)O\(_7\) and R\(_2\)Zr\(_2\)O\(_7\) (R = La–Lu) Crystals: Ab Initio Calculation

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Abstract

Crystal structure and phonon spectrum of rare-earth stannates R\(_2\)Sn\(_2\)O\(_7\) and zirconates R\(_2\)Zr\(_2\)O\(_7\) (R = La–Lu) with the pyrochlore structure were studied within the framework of DFT and MO LCAO approach. The calculations were performed by using hybrid functional PBE0 that take into account nonlocal exchange at the Hartree-Fock formalism. The calculation of the phonon spectrum at the \(\Gamma\)-point made it possible to supplement the available experimental data on the IR and Raman spectra of stannates and zirconates. In the framework of the ab initio approach, the change of the elastic properties of zirconium oxide t-ZrO\(_2\) by doping the yttrium was studied. Calculations were performed in the CRYSTAL17 program designed to simulate periodic structures.

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Acknowledgements

This study was performed using the Uran supercomputer at the N.N. Krasovskii Institute of Mathematics and Mechanics of the Ural Branch of the Russian Academy of Sciences. This work was supported by the Ministry of Science and Higher Education of the Russian Federation (project no. FEUZ-2020-0054) by the state assignment of Ministry of Science and Higher Education of the Russian Federation (theme “Quantum” No. 122021000038-7).

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  1. Ural Federal University Named after the First President of Russia B.N. Yeltsin, Ekaterinburg, 620002, Russia

    V. A. Chernyshev & K. I. Glukhov

  2. Institute of Metal Physics, Ural Branch of Russian Academy of Sciences, Ekaterinburg, 620108, Russia

    P. A. Agzamova

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  1. V. A. Chernyshev
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Chernyshev, V.A., Glukhov, K.I. & Agzamova, P.A. Structure and Lattice Dynamics of R\(_2\)Sn\(_2\)O\(_7\) and R\(_2\)Zr\(_2\)O\(_7\) (R = La–Lu) Crystals: Ab Initio Calculation. J Supercond Nov Magn 35, 2231–2239 (2022). https://doi.org/10.1007/s10948-022-06316-3

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