Weibo Hu , Yueqin Wang , Ren Chen , Huan Cao , Yin Liu
{"title":"Band gap engineering and magnetic behavior in Cd doped BaTiO3 with and without Ba-vacancy based on first-principles","authors":"Weibo Hu , Yueqin Wang , Ren Chen , Huan Cao , Yin Liu","doi":"10.1016/j.ssc.2025.115827","DOIUrl":null,"url":null,"abstract":"<div><div>The effects of different Cd doping concentrations on the electronic structures and magnetic properties of BaTiO<sub>3</sub> with and without Ba vacancy (<em>V</em><sub><em>Ba</em></sub>) have been studied by using the spin-polarized first-principles calculations. The calculated results show that cubic BaTiO<sub>3</sub>, Ba<sub>0.875</sub>Cd<sub>0.125</sub>TiO<sub>3</sub> and Ba<sub>0.75</sub>Cd<sub>0.25</sub>TiO<sub>3</sub> without <em>V</em><sub><em>Ba</em></sub> 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<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>TiO<sub>3</sub> (<em>x</em> = 0, 0.125, 0.25) with <em>V</em><sub><em>Ba</em></sub> generate novel acquired ferromagnetism due to the transition of structural phase and contraction of lattice. The total magnetic moments of Ba<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>TiO<sub>3</sub> (<em>x</em> = 0, 0.125, 0.25) with <em>V</em><sub><em>Ba</em></sub> are 2.05 μ<sub>B</sub>, 1.99 μ<sub>B</sub>, and 1.96 μ<sub>B</sub>, 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 <em>p</em>-<em>d</em> hybridization between O and Ti atoms. The Ba<sub>1-<em>x</em></sub>Cd<sub><em>x</em></sub>TiO<sub>3</sub> 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.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115827"},"PeriodicalIF":2.1000,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Solid State Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S003810982500002X","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
The effects of different Cd doping concentrations on the electronic structures and magnetic properties of BaTiO3 with and without Ba vacancy (VBa) have been studied by using the spin-polarized first-principles calculations. The calculated results show that cubic BaTiO3, Ba0.875Cd0.125TiO3 and Ba0.75Cd0.25TiO3 without VBa 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 Ba1-xCdxTiO3 (x = 0, 0.125, 0.25) with VBa generate novel acquired ferromagnetism due to the transition of structural phase and contraction of lattice. The total magnetic moments of Ba1-xCdxTiO3 (x = 0, 0.125, 0.25) with VBa are 2.05 μB, 1.99 μB, and 1.96 μB, 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 Ba1-xCdxTiO3 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.
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.
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