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

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

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引用次数: 0

摘要

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。

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

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

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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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

期刊介绍： Bulletin of the Russian Academy of Sciences: Physics is an international peer reviewed journal published with the participation of the Russian Academy of Sciences. It presents full-text articles (regular, letters to the editor, reviews) with the most recent results in miscellaneous fields of physics and astronomy: nuclear physics, cosmic rays, condensed matter physics, plasma physics, optics and photonics, nanotechnologies, solar and astrophysics, physical applications in material sciences, life sciences, etc. Bulletin of the Russian Academy of Sciences: Physics focuses on the most relevant multidisciplinary topics in natural sciences, both fundamental and applied. Manuscripts can be submitted in Russian and English languages and are subject to peer review. Accepted articles are usually combined in thematic issues on certain topics according to the journal editorial policy. Authors featured in the journal represent renowned scientific laboratories and institutes from different countries, including large international collaborations. There are globally recognized researchers among the authors: Nobel laureates and recipients of other awards, and members of national academies of sciences and international scientific societies.