Effect of Mn substitution for Fe in multiferroic BiFeO3: A first-principles study

Hai Wang; Haitao Huang; Biao Wang

doi:10.1166/sam.2010.1068

Effect of Mn substitution for Fe in multiferroic BiFeO3: A first-principles study

Hai Wang, Haitao Huang, Biao Wang

Research output: Journal article publication › Journal article › Academic research › peer-review

17 Citations (Scopus)

Abstract

The effect of B-site Mn doping on the structural, electronic, and magnetic properties of multiferroic BiFe1-xMnxO3(0≤x ≤0.5) systems has been investigated based on the first-principles calculations within the density functional theory using virtual crystal approximation (VCA). Our structural parameters of pure BiFeO3agree well with experimental values and previous theoretical results. B-site Mn doping has significant effect on the electronic and magnetic properties of BiFeO3, which are determined by Fe 3d-O 2p and Fe 3d-Fe 3d interactions. The induced magnetism may beascribed to the superexchange interaction of Fe3+-O2+-Mn3+. The total magnetization depends on the Mn content rather than the volume effect of unit cell. The results may shed some light on the controlling and tuning of the multiferroic properties of BiFeO3.

Original language	English
Pages (from-to)	184-189
Number of pages	6
Journal	Science of Advanced Materials
Volume	2
Issue number	2
DOIs	https://doi.org/10.1166/sam.2010.1068
Publication status	Published - 1 Jun 2010

Keywords

BFO
First principles
Multiferroic

ASJC Scopus subject areas

General Materials Science

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10.1166/sam.2010.1068

Cite this

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abstract = "The effect of B-site Mn doping on the structural, electronic, and magnetic properties of multiferroic BiFe1-xMnxO3(0≤x ≤0.5) systems has been investigated based on the first-principles calculations within the density functional theory using virtual crystal approximation (VCA). Our structural parameters of pure BiFeO3agree well with experimental values and previous theoretical results. B-site Mn doping has significant effect on the electronic and magnetic properties of BiFeO3, which are determined by Fe 3d-O 2p and Fe 3d-Fe 3d interactions. The induced magnetism may beascribed to the superexchange interaction of Fe3+-O2+-Mn3+. The total magnetization depends on the Mn content rather than the volume effect of unit cell. The results may shed some light on the controlling and tuning of the multiferroic properties of BiFeO3.",

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AU - Wang, Hai

AU - Huang, Haitao

AU - Wang, Biao

PY - 2010/6/1

Y1 - 2010/6/1

N2 - The effect of B-site Mn doping on the structural, electronic, and magnetic properties of multiferroic BiFe1-xMnxO3(0≤x ≤0.5) systems has been investigated based on the first-principles calculations within the density functional theory using virtual crystal approximation (VCA). Our structural parameters of pure BiFeO3agree well with experimental values and previous theoretical results. B-site Mn doping has significant effect on the electronic and magnetic properties of BiFeO3, which are determined by Fe 3d-O 2p and Fe 3d-Fe 3d interactions. The induced magnetism may beascribed to the superexchange interaction of Fe3+-O2+-Mn3+. The total magnetization depends on the Mn content rather than the volume effect of unit cell. The results may shed some light on the controlling and tuning of the multiferroic properties of BiFeO3.

AB - The effect of B-site Mn doping on the structural, electronic, and magnetic properties of multiferroic BiFe1-xMnxO3(0≤x ≤0.5) systems has been investigated based on the first-principles calculations within the density functional theory using virtual crystal approximation (VCA). Our structural parameters of pure BiFeO3agree well with experimental values and previous theoretical results. B-site Mn doping has significant effect on the electronic and magnetic properties of BiFeO3, which are determined by Fe 3d-O 2p and Fe 3d-Fe 3d interactions. The induced magnetism may beascribed to the superexchange interaction of Fe3+-O2+-Mn3+. The total magnetization depends on the Mn content rather than the volume effect of unit cell. The results may shed some light on the controlling and tuning of the multiferroic properties of BiFeO3.

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KW - Multiferroic

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DO - 10.1166/sam.2010.1068

M3 - Journal article

SN - 1947-2935

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EP - 189

JO - Science of Advanced Materials

JF - Science of Advanced Materials

IS - 2

ER -

Effect of Mn substitution for Fe in multiferroic BiFeO3: A first-principles study

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Keywords

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