Structure and Lattice Dynamics of Rare-Earth Zirconates R₂Zr₂O₇ (R = La–Lu): Ab Initio Calculation

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2024年9月1日

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V. A. Chernyshev,
K. I. Glukhov,
P. A. Zayats

摘要

Abstract

R₂Zr₂O₇ (R = La–Lu) crystals were studied by DFT/GCA calculations. The phonon frequencies at the Γ point were found. The components of the elastic tensor for the entire R₂Zr₂O₇ (R = La–Lu) crystal series and their hardness were calculated. The change in the phonon frequencies upon hydrostatic compression was described.

Structure and Lattice Dynamics of Rare-Earth Zirconates R2Zr2O7 (R = La–Lu): Ab Initio Calculation

摘要

Structure and Lattice Dynamics of Rare-Earth Zirconates R₂Zr₂O₇ (R = La–Lu): Ab Initio Calculation