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

IF 0.48 Q4 Physics and Astronomy

Bulletin of the Russian Academy of Sciences: Physics Pub Date : 2024-10-14 DOI:10.1134/S1062873824707542

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

引用次数: 0

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.

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稀土锆酸盐 R2Zr2O7（R = La-Lu）的结构和晶格动力学：Ab Initio 计算

R2Zr2O7（R = La-Lu）晶体进行了 DFT/GCA 计算研究。找到了 Γ 点的声子频率。计算了整个 R2Zr2O7 (R = La-Lu) 晶体系列的弹性张量成分及其硬度。描述了声子频率在静水压力下的变化。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Bulletin of the Russian Academy of Sciences: Physics Physics and Astronomy-Physics and Astronomy (all)

CiteScore

0.90

自引率

0.00%

发文量

251

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