Role of substitution Zr-site on the electronic structure and magnetic properties of BaTiO3 materials: A first principles calculation

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-11-13 DOI:10.1016/j.comptc.2024.114989

Vu Tien Lam , Nguyen Huu Lam , Duong Quoc Van , Nguyen Hoang Thoan , Nguyen Ngoc Trung , Dang Duc Dung

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Abstract

In this study, we employ density functional theory calculations to investigate the electronic band structures, density of states, and magnetic properties of pure BaTiO₃ and Zr-doped BaTiO₃ compounds. The intrinsic BaTiO₃ compound exhibits an indirect band gap of 1.80 eV, which is larger than the range of 1.61–1.71 eV observed for Zr-doped BaTiO₃. By systematically exploring the Zr substitution at different Ti sites, we analyze the impact of Zr doping on the electronic structure of BaTiO₃ materials. The introduction of Zr doping induces significant modifications in the band structure and density of states, resulting in the emergence of new energy levels within the band gap. These findings enhance the understanding of the electronic properties of BaTiO₃ and Zr-doped BaTiO₃ materials, paving the way for potential applications in electronic and optical devices.

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取代的 Zr 位对 BaTiO3 材料的电子结构和磁性能的影响：第一原理计算

在本研究中，我们采用密度泛函理论计算来研究纯 BaTiO3 和掺杂 Zr 的 BaTiO3 化合物的电子能带结构、状态密度和磁性能。本征 BaTiO3 化合物的间接带隙为 1.80 eV，大于掺杂 Zr 的 BaTiO3 的 1.61-1.71 eV。通过系统地探索 Zr 在不同 Ti 位点的取代情况，我们分析了掺杂 Zr 对 BaTiO3 材料电子结构的影响。掺杂 Zr 会显著改变带状结构和态密度，从而在带隙内出现新的能级。这些发现加深了人们对 BaTiO3 和掺杂 Zr 的 BaTiO3 材料电子特性的理解，为其在电子和光学设备中的潜在应用铺平了道路。

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

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.