Effect of Mn Substitution for Fe in Multiferroic BiFeO3: A First-Principles Study

被引：16

作者：

Wang, Hai ^{[1
,2
]}

Huang, Haitao ^{[1
,2
]}

Wang, Biao ^{[3
]}

机构：

[1] Hong Kong Polytech Univ, Dept Appl Phys, Hong Kong, Hong Kong, Peoples R China

[2] Hong Kong Polytech Univ, Mat Res Ctr, Hong Kong, Hong Kong, Peoples R China

[3] Sun Yat Sen Univ, Sch Phys & Engn, Guangzhou 510275, Guangdong, Peoples R China

来源：

SCIENCE OF ADVANCED MATERIALS | 2010年 / 2卷 / 02期

关键词：

First Principles; Multiferroic; BFO; MAGNETOELECTRIC PROPERTIES; ROOM-TEMPERATURE; THIN-FILMS; FERROMAGNETISM; CRYSTAL;

D O I：

10.1166/sam.2010.1068

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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 BiFeO3 agree 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 be ascribed 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.

引用

页码：184 / 189

页数：6

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