Structure and lattice dynamics of rare-earth zirconates R2Zr2O7 (R = La-Lu): ab initio calculation

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Abstract

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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About the authors

V. A. Chernyshev

Ural Federal University

Author for correspondence.
Email: vladimir.chernyshev@urfu.ru
Russian Federation, Ekaterinburg

K. I. Glukhov

Ural Federal University

Email: vladimir.chernyshev@urfu.ru
Russian Federation, Ekaterinburg

P. A. Zayats

M.N. Mikheev Institute of Metal Physics of the Ural Branch of the Russian Academy of Sciences

Email: vladimir.chernyshev@urfu.ru
Russian Federation, Ekaterinburg

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Supplementary files

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2. Fig. 1. Change in elastic constants of R2Zr2O7 in the series R = La-Lu.

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3. Fig. 2. Raman spectrum of La2Zr2O7, calculation and experiment [25]. The calculation was performed for a polycrystal, as well as the experiment.

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4. Fig. 3. Sm2Zr2O7. Displacements of Sm, Zr, O1 and O2 in phonon modes.

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5. Fig. 4. The most intense Raman mode (a) and the most intense IR mode (b) of the Sm2Zr2O7 crystal.

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