$THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr$_{0.2}$Ti$_{0.8}$O$_3$) MATERIALS WITH MANGANESE DOPING$
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THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr$_{0.2}$Ti$_{0.8}$O$_3$) MATERIALS WITH MANGANESE DOPING

In this study, we conducted a density functional theory investigation of the structural, electronic, magnetic, and optical properties of manganese-doped lead-free ferroelectric Ba(Zr0.2Ti0.8)O3 (BZT) materials. The electronic structure calculations revealed that pristine BZT material behaves as a p-...

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Những tác giả chính:	Vu, Tien Lam, Nguyen, Hoang Thoan, Nguyen, Huu Lam, Nguyen, Ngoc Trung, Duong, Quoc Van, Dang, Duc Dung
Định dạng:	Bài viết
Ngôn ngữ:	English
Được phát hành:	Trường Đại học Đà Lạt 2024
Những chủ đề:	BZT DFT Lead-free ferroelectric Magnetism Multiferroic
Truy cập trực tuyến:	https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256922 https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1274
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id	oai:scholar.dlu.edu.vn:DLU123456789-256922
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spelling	oai:scholar.dlu.edu.vn:DLU123456789-2569222024-12-29T01:13:07Z THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr$_{0.2}$Ti$_{0.8}$O$_3$) MATERIALS WITH MANGANESE DOPING Vu, Tien Lam Nguyen, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Duong, Quoc Van Dang, Duc Dung BZT DFT Lead-free ferroelectric Magnetism Multiferroic In this study, we conducted a density functional theory investigation of the structural, electronic, magnetic, and optical properties of manganese-doped lead-free ferroelectric Ba(Zr0.2Ti0.8)O3 (BZT) materials. The electronic structure calculations revealed that pristine BZT material behaves as a p-type semiconductor with direct and indirect bandgaps of 3.18 eV and 2.08 eV, respectively. Upon Mn doping, the bandgap values converge to zero, indicating a transition from semiconductor to metal behavior. Additionally, the asymmetrical spin-polarized density of states and significant magnetic moments, determined through Mulliken population analysis, suggest the induction of magnetism in the BZT material due to Mn doping. Magnetic moments of 0.98 µB/f.u., 0.57 µB/f.u., and 0.87 µB/f.u. were observed when Mn substitutes into Ba, Ti, and interstitial sites, respectively. Furthermore, we observed substantial enhancements in dielectric constants and changes in other properties such as refractive index, loss function, and reflectivity upon Mn doping, suggesting alterations in the optoelectronic properties of the materials. Our findings contribute to the understanding of transition metal-doped lead-free ferroelectric BZT materials and provide more information for the development of future smart electronic and optoelectronic devices. 2024-12-29T00:39:25Z 2024-12-29T00:39:25Z 2024 Article 0866-787X https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256922 https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1274 10.37569/DalatUniversity.14.3S.1274(2024) en Dalat University Journal of Science, Volume 14, Issue 3S; p.95-112 application/pdf Trường Đại học Đà Lạt
institution	Thư viện Trường Đại học Đà Lạt
collection	Thư viện số
language	English
topic	BZT DFT Lead-free ferroelectric Magnetism Multiferroic
spellingShingle	BZT DFT Lead-free ferroelectric Magnetism Multiferroic Vu, Tien Lam Nguyen, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Duong, Quoc Van Dang, Duc Dung THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr$_{0.2}$Ti$_{0.8}$O$_3$) MATERIALS WITH MANGANESE DOPING
description	In this study, we conducted a density functional theory investigation of the structural, electronic, magnetic, and optical properties of manganese-doped lead-free ferroelectric Ba(Zr0.2Ti0.8)O3 (BZT) materials. The electronic structure calculations revealed that pristine BZT material behaves as a p-type semiconductor with direct and indirect bandgaps of 3.18 eV and 2.08 eV, respectively. Upon Mn doping, the bandgap values converge to zero, indicating a transition from semiconductor to metal behavior. Additionally, the asymmetrical spin-polarized density of states and significant magnetic moments, determined through Mulliken population analysis, suggest the induction of magnetism in the BZT material due to Mn doping. Magnetic moments of 0.98 µB/f.u., 0.57 µB/f.u., and 0.87 µB/f.u. were observed when Mn substitutes into Ba, Ti, and interstitial sites, respectively. Furthermore, we observed substantial enhancements in dielectric constants and changes in other properties such as refractive index, loss function, and reflectivity upon Mn doping, suggesting alterations in the optoelectronic properties of the materials. Our findings contribute to the understanding of transition metal-doped lead-free ferroelectric BZT materials and provide more information for the development of future smart electronic and optoelectronic devices.
format	Article
author	Vu, Tien Lam Nguyen, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Duong, Quoc Van Dang, Duc Dung
author_facet	Vu, Tien Lam Nguyen, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Duong, Quoc Van Dang, Duc Dung
author_sort	Vu, Tien Lam
title	THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr$_{0.2}$Ti$_{0.8}$O$_3$) MATERIALS WITH MANGANESE DOPING
title_short	THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr$_{0.2}$Ti$_{0.8}$O$_3$) MATERIALS WITH MANGANESE DOPING
title_full	THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr$_{0.2}$Ti$_{0.8}$O$_3$) MATERIALS WITH MANGANESE DOPING
title_fullStr	THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr$_{0.2}$Ti$_{0.8}$O$_3$) MATERIALS WITH MANGANESE DOPING
title_full_unstemmed	THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr$_{0.2}$Ti$_{0.8}$O$_3$) MATERIALS WITH MANGANESE DOPING
title_sort	theoretical studies on the magnetic, electrical, and optical properties of lead-free ferroelectric ba(zr$_{0.2}$ti$_{0.8}$o$_3$) materials with manganese doping
publisher	Trường Đại học Đà Lạt
publishDate	2024
url	https://scholar.dlu.edu.vn/thuvienso/handle/DLU123456789/256922 https://tckh.dlu.edu.vn/index.php/tckhdhdl/article/view/1274
_version_	1819774004454490112

THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr\(_{0.2}\)Ti\(_{0.8}\)O\(_3\)) MATERIALS WITH MANGANESE DOPING

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