A first-principles study on the magnetoelectric coupling induced by Fe in a two-dimensional BaTiO3(001) ultrathin film

A first-principles approach is utilized to study the magnetoelectric coupling induced by Fe in two-dimensional BaTiO3(001) ultrathin film. It is observed that the Fe impurity increases the total magnetic moment but suppresses the spontaneous polarization. Furthermore, the total magnetic moment of Fe...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-09, Vol.22 (33), p.18284-18293
Hauptverfasser:	Gao, Haigen, Lin, Tongzheng, Yan, Yunjuan, Fu, Kang, Liu, Yande, Liu, Xiaolong
Format:	Artikel
Sprache:	eng
Schlagworte:	Barium titanates Compressive properties First principles Iron Magnetic moments Magnetism Multiferroic materials Polarization Spin-orbit interactions Substitutes Thin films Titanium
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creator	Gao, Haigen Lin, Tongzheng Yan, Yunjuan Fu, Kang Liu, Yande Liu, Xiaolong
description	A first-principles approach is utilized to study the magnetoelectric coupling induced by Fe in two-dimensional BaTiO3(001) ultrathin film. It is observed that the Fe impurity increases the total magnetic moment but suppresses the spontaneous polarization. Furthermore, the total magnetic moment of Fe replacing Ti is influenced by the distance between dopants and decreases with reducing distance. A study of spin–orbit coupling under bi-axial compressive strain shows strong magnetoelectric coupling with Ti substitution and the configuration with neighbouring Fe is more readily adjusted than that with Fe distant from each other. Meanwhile, the replacement of Ba exhibits negligible interaction between spontaneous polarization and magnetic moment. Clearly, our current work may indicate that the careful substitution of Ti with Fe atoms can realize two-dimensional BaTiO3 behaving as a multiferroic material.
doi_str_mv	10.1039/d0cp01968b
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Clearly, our current work may indicate that the careful substitution of Ti with Fe atoms can realize two-dimensional BaTiO3 behaving as a multiferroic material.</description><subject>Barium titanates</subject><subject>Compressive properties</subject><subject>First principles</subject><subject>Iron</subject><subject>Magnetic moments</subject><subject>Magnetism</subject><subject>Multiferroic materials</subject><subject>Polarization</subject><subject>Spin-orbit interactions</subject><subject>Substitutes</subject><subject>Thin films</subject><subject>Titanium</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNpdj81KAzEAhIMoWKsXnyDgpR5Wk83f5lhLq0Khl3ou2STbpmSTdZNV-vauKB48zQx8zDAA3GL0gBGRjwbpDmHJq_oMTDDlpJCooud_XvBLcJXSESGEGSYT8DGHjetTLrreBe06bxNMeTAnGAPMBwtbtQ82R-utzr3TUMeh8y7soQtm0NbA-gRXdkxQwfwZC-NaG5KLQXn4pLZuQ2bj1j0cfO5VPoxc43x7DS4a5ZO9-dUpeFstt4uXYr15fl3M18W-ZCQXmtaaKWbKumG8IoJRpmvWUIyUppQrW0lplDCisZIjJrkgRKDaVFgZY1VJpmD209v18X2wKe9al7T1XgUbh7QraUmR5GVJR_TuH3qMQz_e-KbIOMQFEuQLaE5riw</recordid><startdate>20200907</startdate><enddate>20200907</enddate><creator>Gao, Haigen</creator><creator>Lin, Tongzheng</creator><creator>Yan, Yunjuan</creator><creator>Fu, Kang</creator><creator>Liu, Yande</creator><creator>Liu, Xiaolong</creator><general>Royal Society of Chemistry</general><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20200907</creationdate><title>A first-principles study on the magnetoelectric coupling induced by Fe in a two-dimensional BaTiO3(001) ultrathin film</title><author>Gao, Haigen ; Lin, Tongzheng ; Yan, Yunjuan ; Fu, Kang ; Liu, Yande ; Liu, Xiaolong</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-g253t-c4bc5a5d2bf56837545cb5f410ac446ae899da7d7fe96059673370bd81addea23</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Barium titanates</topic><topic>Compressive properties</topic><topic>First principles</topic><topic>Iron</topic><topic>Magnetic moments</topic><topic>Magnetism</topic><topic>Multiferroic materials</topic><topic>Polarization</topic><topic>Spin-orbit interactions</topic><topic>Substitutes</topic><topic>Thin films</topic><topic>Titanium</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gao, Haigen</creatorcontrib><creatorcontrib>Lin, Tongzheng</creatorcontrib><creatorcontrib>Yan, Yunjuan</creatorcontrib><creatorcontrib>Fu, Kang</creatorcontrib><creatorcontrib>Liu, Yande</creatorcontrib><creatorcontrib>Liu, Xiaolong</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gao, Haigen</au><au>Lin, Tongzheng</au><au>Yan, Yunjuan</au><au>Fu, Kang</au><au>Liu, Yande</au><au>Liu, Xiaolong</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>A first-principles study on the magnetoelectric coupling induced by Fe in a two-dimensional BaTiO3(001) ultrathin film</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2020-09-07</date><risdate>2020</risdate><volume>22</volume><issue>33</issue><spage>18284</spage><epage>18293</epage><pages>18284-18293</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>A first-principles approach is utilized to study the magnetoelectric coupling induced by Fe in two-dimensional BaTiO3(001) ultrathin film. 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subjects	Barium titanates Compressive properties First principles Iron Magnetic moments Magnetism Multiferroic materials Polarization Spin-orbit interactions Substitutes Thin films Titanium
title	A first-principles study on the magnetoelectric coupling induced by Fe in a two-dimensional BaTiO3(001) ultrathin film
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