Band gap engineering and magnetic behavior in Cd doped BaTiO3 with and without Ba-vacancy based on first-principles

IF 2.4 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Solid State Communications Pub Date : 2025-03-01 Epub Date: 2025-01-03 DOI:10.1016/j.ssc.2025.115827

Weibo Hu , Yueqin Wang , Ren Chen , Huan Cao , Yin Liu

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Abstract

The effects of different Cd doping concentrations on the electronic structures and magnetic properties of BaTiO₃ with and without Ba vacancy (V_Ba) have been studied by using the spin-polarized first-principles calculations. The calculated results show that cubic BaTiO₃, Ba_0.875Cd_0.125TiO₃ and Ba_0.75Cd_0.25TiO₃ without V_Ba are 1.743, 1.781, and 1.818 eV, respectively, demonstrating that the band gaps gradually increase with the increase of the Cd doping concentration. This anti-doping behavior is desired for band gap modulation and resistance switching. The Ba_1-xCd_xTiO₃ (x = 0, 0.125, 0.25) with V_Ba generate novel acquired ferromagnetism due to the transition of structural phase and contraction of lattice. The total magnetic moments of Ba_1-xCd_xTiO₃ (x = 0, 0.125, 0.25) with V_Ba are 2.05 μ_B, 1.99 μ_B, and 1.96 μ_B, respectively, which decreases with the increasing of Cd doping concentration. The decrease in total magnetic moment (magnetic moment quenching) originates from the small changes in magnetic moments of O and Ti atoms, which attributes to the weakened p-d hybridization between O and Ti atoms. The Ba_1-xCd_xTiO₃ material can be used in the fields such as magnetic storage materials and spintronics, which is of great significance for the development of new electronic devices.

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基于第一性原理的带隙工程和无ba空位掺杂BaTiO3的磁性行为

采用自旋极化第一性原理计算方法，研究了不同镉掺杂浓度对含和不含Ba空位（VBa）的BaTiO3的电子结构和磁性能的影响。计算结果表明，不掺杂VBa的立方BaTiO3、Ba0.875Cd0.125TiO3和ba0.75 cd0.125 tio3分别为1.743、1.781和1.818 eV，表明带隙随着掺杂Cd浓度的增加而逐渐增大。这种反掺杂行为是带隙调制和电阻开关所需要的。含有VBa的Ba1-xCdxTiO3 （x = 0,0.125, 0.25）由于结构相的转变和晶格的收缩产生了新的获得性铁磁性。掺入VBa的Ba1-xCdxTiO3 （x = 0, 0.125, 0.25）的总磁矩分别为2.05 μB、1.99 μB和1.96 μB，随掺杂浓度的增加磁矩减小。总磁矩的减小（磁矩猝灭）源于O和Ti原子磁矩的微小变化，这是由于O和Ti原子之间的p-d杂化减弱所致。Ba1-xCdxTiO3材料可用于磁性存储材料和自旋电子学等领域，对开发新型电子器件具有重要意义。

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

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.