A First Principles Study of Ferroelectricity and Magnetism Coexisting in Fe-Doped K0.5Na0.5NbO3

Jun Li; Wenjing Wu; Yanqing Shen; Pan Zhang; You Wu; Qingxin Meng; Zhongxiang Zhou; Dechang Jia

doi:10.1007/s11664-018-6461-9

A First Principles Study of Ferroelectricity and Magnetism Coexisting in Fe-Doped K_0.5Na_0.5NbO₃

Jun Li^*
, Wenjing Wu
, Yanqing Shen
, Pan Zhang
, You Wu
, Qingxin Meng
, Zhongxiang Zhou
, Dechang Jia

^*Corresponding author for this work

School of Physics

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

First-principles calculations were performed to investigate the coexistence of ferroelectricity and magnetism in Fe-doped tetragonal K_0.5Na_0.5NbO₃ (KNN) with different Fe concentrations. It was found that all three systems can possess both magnetism and ferroelectricity, and the magnetism becomes stronger with an increase in the concentration of Fe. The magnetic properties are due to ferromagnetism of Fe, and the Fe-Nb and Fe-O bonds induce magnetic moments on Nb and O atoms. Ferroelectricity comes from the hybridization of Nb and O, as in the case of pure KNN. The predicted results provide insight into the origin of the induced magnetic moments and an approach for obtaining multiferroic materials.

Original language	English
Pages (from-to)	5773-5779
Number of pages	7
Journal	Journal of Electronic Materials
Volume	47
Issue number	10
DOIs	https://doi.org/10.1007/s11664-018-6461-9
State	Published - 1 Oct 2018

Keywords

Electronic structure
ferroelectricity
first-principles calculations
magnetism
multiferroics

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10.1007/s11664-018-6461-9

Cite this

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title = "A First Principles Study of Ferroelectricity and Magnetism Coexisting in Fe-Doped K0.5Na0.5NbO3 ",

abstract = "First-principles calculations were performed to investigate the coexistence of ferroelectricity and magnetism in Fe-doped tetragonal K0.5Na0.5NbO3 (KNN) with different Fe concentrations. It was found that all three systems can possess both magnetism and ferroelectricity, and the magnetism becomes stronger with an increase in the concentration of Fe. The magnetic properties are due to ferromagnetism of Fe, and the Fe-Nb and Fe-O bonds induce magnetic moments on Nb and O atoms. Ferroelectricity comes from the hybridization of Nb and O, as in the case of pure KNN. The predicted results provide insight into the origin of the induced magnetic moments and an approach for obtaining multiferroic materials.",

keywords = "Electronic structure, ferroelectricity, first-principles calculations, magnetism, multiferroics",

author = "Jun Li and Wenjing Wu and Yanqing Shen and Pan Zhang and You Wu and Qingxin Meng and Zhongxiang Zhou and Dechang Jia",

note = "Publisher Copyright: {\textcopyright} 2018, The Minerals, Metals \& Materials Society.",

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doi = "10.1007/s11664-018-6461-9",

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T1 - A First Principles Study of Ferroelectricity and Magnetism Coexisting in Fe-Doped K0.5Na0.5NbO3

AU - Li, Jun

AU - Wu, Wenjing

AU - Shen, Yanqing

AU - Zhang, Pan

AU - Wu, You

AU - Meng, Qingxin

AU - Zhou, Zhongxiang

AU - Jia, Dechang

PY - 2018/10/1

Y1 - 2018/10/1

N2 - First-principles calculations were performed to investigate the coexistence of ferroelectricity and magnetism in Fe-doped tetragonal K0.5Na0.5NbO3 (KNN) with different Fe concentrations. It was found that all three systems can possess both magnetism and ferroelectricity, and the magnetism becomes stronger with an increase in the concentration of Fe. The magnetic properties are due to ferromagnetism of Fe, and the Fe-Nb and Fe-O bonds induce magnetic moments on Nb and O atoms. Ferroelectricity comes from the hybridization of Nb and O, as in the case of pure KNN. The predicted results provide insight into the origin of the induced magnetic moments and an approach for obtaining multiferroic materials.

AB - First-principles calculations were performed to investigate the coexistence of ferroelectricity and magnetism in Fe-doped tetragonal K0.5Na0.5NbO3 (KNN) with different Fe concentrations. It was found that all three systems can possess both magnetism and ferroelectricity, and the magnetism becomes stronger with an increase in the concentration of Fe. The magnetic properties are due to ferromagnetism of Fe, and the Fe-Nb and Fe-O bonds induce magnetic moments on Nb and O atoms. Ferroelectricity comes from the hybridization of Nb and O, as in the case of pure KNN. The predicted results provide insight into the origin of the induced magnetic moments and an approach for obtaining multiferroic materials.

KW - Electronic structure

KW - ferroelectricity

KW - first-principles calculations

KW - magnetism

KW - multiferroics

UR - https://www.scopus.com/pages/publications/85049560351

U2 - 10.1007/s11664-018-6461-9

DO - 10.1007/s11664-018-6461-9

M3 - 文章

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JF - Journal of Electronic Materials

IS - 10

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A First Principles Study of Ferroelectricity and Magnetism Coexisting in Fe-Doped K_0.5Na_0.5NbO₃

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Keywords

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