Nature defect-mediated room temperature ferromagnetism in lead-free ferroelectric Ba(Zr0.2Ti0.8)O3: A first-principles study
In this study, we employ density functional theory to investigate the impact of vacancy defects on complex lead-free ferroelectric Ba(Zr0.2Ti0.8)O3 material. Our results demonstrate that the undoped Ba(Zr0.2Ti0.8)O3 crystal behaves as a p-type semiconductor with an indirect bandgap of 1.60 eV. The i...
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Elsevier
2025-07-01
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| Series: | Next Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822825004344 |
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| author | V.T. Lam N.H. Lam D.Q. Van N.T. Trang J.P. Singh N.H. Linh N.H. Thoan N.N. Trung D.D. Dung |
| author_facet | V.T. Lam N.H. Lam D.Q. Van N.T. Trang J.P. Singh N.H. Linh N.H. Thoan N.N. Trung D.D. Dung |
| author_sort | V.T. Lam |
| collection | DOAJ |
| description | In this study, we employ density functional theory to investigate the impact of vacancy defects on complex lead-free ferroelectric Ba(Zr0.2Ti0.8)O3 material. Our results demonstrate that the undoped Ba(Zr0.2Ti0.8)O3 crystal behaves as a p-type semiconductor with an indirect bandgap of 1.60 eV. The introduction of vacancy defects leads to the formation of both p-type (Ba- and Ti-vacancies) and n-type (O-vacancy) doping characteristics. These defect-induced states result in a notable reduction in the bandgap, from 1.6 eV in pristine BZT to 1.36 eV and 0.37 eV in BZT with Ba and Ti vacancies, respectively, thereby enhancing electrical conductivity and improving the material’s potential for electronic applications. Furthermore, the presence of vacancy defects introduces localized magnetic moments where magnetism of 0.30 μB/f.u., 0.16 μB/f.u., and 0.04 μB/f.u. were obtained for Ti-, Ba- and O-vacancies, respectively, suggesting potential applications in spintronics devices. These magnetic moments primarily originate from the nearby oxygen atoms associated with vacancies, while the contributions from other cations, such as Zr, Ba, or Ti, are less significant. Our analysis of the optical properties further reveals the material’s diverse characteristics, including absorption, dielectric behavior, conductivity, reflectivity, refractive index, and loss function, all of which are crucial for the design of optoelectronic devices. |
| format | Article |
| id | doaj-art-5e4c17472beb46f09a9b01d0927a4c86 |
| institution | DOAJ |
| issn | 2949-8228 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Next Materials |
| spelling | doaj-art-5e4c17472beb46f09a9b01d0927a4c862025-08-20T03:17:26ZengElsevierNext Materials2949-82282025-07-01810091610.1016/j.nxmate.2025.100916Nature defect-mediated room temperature ferromagnetism in lead-free ferroelectric Ba(Zr0.2Ti0.8)O3: A first-principles studyV.T. Lam0N.H. Lam1D.Q. Van2N.T. Trang3J.P. Singh4N.H. Linh5N.H. Thoan6N.N. Trung7D.D. Dung8Multifunctional Ferroics Materials Lab., Faculty of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, Vietnam; Department of Energy Science, Sungkyunkwan University, Suwon 16419, Republic of KoreaMultifunctional Ferroics Materials Lab., Faculty of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, VietnamFaculty of Physics, Hanoi National University of Education, 136 Xuan Thuy Street, Hanoi, Vietnam; Corresponding authors.Multifunctional Ferroics Materials Lab., Faculty of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, VietnamDepartment of Sciences, Manav Rachna University, Faridabad, Haryana 121004, IndiaMultifunctional Ferroics Materials Lab., Faculty of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, VietnamMultifunctional Ferroics Materials Lab., Faculty of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, VietnamMultifunctional Ferroics Materials Lab., Faculty of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, VietnamMultifunctional Ferroics Materials Lab., Faculty of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, Vietnam; Corresponding authors.In this study, we employ density functional theory to investigate the impact of vacancy defects on complex lead-free ferroelectric Ba(Zr0.2Ti0.8)O3 material. Our results demonstrate that the undoped Ba(Zr0.2Ti0.8)O3 crystal behaves as a p-type semiconductor with an indirect bandgap of 1.60 eV. The introduction of vacancy defects leads to the formation of both p-type (Ba- and Ti-vacancies) and n-type (O-vacancy) doping characteristics. These defect-induced states result in a notable reduction in the bandgap, from 1.6 eV in pristine BZT to 1.36 eV and 0.37 eV in BZT with Ba and Ti vacancies, respectively, thereby enhancing electrical conductivity and improving the material’s potential for electronic applications. Furthermore, the presence of vacancy defects introduces localized magnetic moments where magnetism of 0.30 μB/f.u., 0.16 μB/f.u., and 0.04 μB/f.u. were obtained for Ti-, Ba- and O-vacancies, respectively, suggesting potential applications in spintronics devices. These magnetic moments primarily originate from the nearby oxygen atoms associated with vacancies, while the contributions from other cations, such as Zr, Ba, or Ti, are less significant. Our analysis of the optical properties further reveals the material’s diverse characteristics, including absorption, dielectric behavior, conductivity, reflectivity, refractive index, and loss function, all of which are crucial for the design of optoelectronic devices.http://www.sciencedirect.com/science/article/pii/S2949822825004344Ba(Zr0.2Ti0.8)O3Vacancy defectsMagnetic propertyOptoelectronic |
| spellingShingle | V.T. Lam N.H. Lam D.Q. Van N.T. Trang J.P. Singh N.H. Linh N.H. Thoan N.N. Trung D.D. Dung Nature defect-mediated room temperature ferromagnetism in lead-free ferroelectric Ba(Zr0.2Ti0.8)O3: A first-principles study Next Materials Ba(Zr0.2Ti0.8)O3 Vacancy defects Magnetic property Optoelectronic |
| title | Nature defect-mediated room temperature ferromagnetism in lead-free ferroelectric Ba(Zr0.2Ti0.8)O3: A first-principles study |
| title_full | Nature defect-mediated room temperature ferromagnetism in lead-free ferroelectric Ba(Zr0.2Ti0.8)O3: A first-principles study |
| title_fullStr | Nature defect-mediated room temperature ferromagnetism in lead-free ferroelectric Ba(Zr0.2Ti0.8)O3: A first-principles study |
| title_full_unstemmed | Nature defect-mediated room temperature ferromagnetism in lead-free ferroelectric Ba(Zr0.2Ti0.8)O3: A first-principles study |
| title_short | Nature defect-mediated room temperature ferromagnetism in lead-free ferroelectric Ba(Zr0.2Ti0.8)O3: A first-principles study |
| title_sort | nature defect mediated room temperature ferromagnetism in lead free ferroelectric ba zr0 2ti0 8 o3 a first principles study |
| topic | Ba(Zr0.2Ti0.8)O3 Vacancy defects Magnetic property Optoelectronic |
| url | http://www.sciencedirect.com/science/article/pii/S2949822825004344 |
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