First-principles study on lanthanide dopants in BaTiO3

IF 2.4 4区物理与天体物理 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Current Applied Physics Pub Date : 2024-10-05 DOI:10.1016/j.cap.2024.10.002

Hyungwoo Lee , Minae Ouk , Inseo Kim , Biyi Kim , Seok Bae , Sungwon David Roh , Isao Tanaka , Minseok Choi

引用次数: 0

Abstract

Using first-principles calculation based on density-functional theory and density-functional perturbation theory, the microscopic structure and dielectric properties of Lanthanide (Ln) doped BaTiO₃ are investigated. The doped Ln atoms exhibit significant displacement from Ba sites for charge compensation, forming off-centered configurations. This displacement is more pronounced for elements with smaller ionic radii. The change in ionic dielectric constant is strongly correlated with Ln displacement and Ln ion radius. As Ln displacement (ionic radius) increases (decreases), Ln-doped BaTiO₃ has a higher ionic dielectric constant. However, regardless of the Ln species, the added Ln reduces the ionic dielectric constant compared to pristine BaTiO₃.

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关于 BaTiO3 中镧系元素掺杂物的第一性原理研究

通过基于密度泛函理论和密度泛函扰动理论的第一性原理计算，研究了掺杂镧系元素（Ln）的 BaTiO3 的微观结构和介电性能。掺杂的镧系元素原子在电荷补偿时会从钡位点发生显著位移，形成偏心构型。对于离子半径较小的元素，这种位移更为明显。离子介电常数的变化与 Ln 位移和 Ln 离子半径密切相关。随着 Ln 位移（离子半径）的增大（减小），掺 Ln 的 BaTiO3 具有更高的离子介电常数。然而，与原始 BaTiO3 相比，无论掺杂哪种 Ln，添加的 Ln 都会降低离子介电常数。

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

Current Applied Physics 物理-材料科学：综合

CiteScore

4.80

自引率

0.00%

发文量

213

审稿时长

33 days

期刊介绍： Current Applied Physics (Curr. Appl. Phys.) is a monthly published international journal covering all the fields of applied science investigating the physics of the advanced materials for future applications. Other areas covered: Experimental and theoretical aspects of advanced materials and devices dealing with synthesis or structural chemistry, physical and electronic properties, photonics, engineering applications, and uniquely pertinent measurement or analytical techniques. Current Applied Physics, published since 2001, covers physics, chemistry and materials science, including bio-materials, with their engineering aspects. It is a truly interdisciplinary journal opening a forum for scientists of all related fields, a unique point of the journal discriminating it from other worldwide and/or Pacific Rim applied physics journals. Regular research papers, letters and review articles with contents meeting the scope of the journal will be considered for publication after peer review. The Journal is owned by the Korean Physical Society.