Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/20072
Title: Effect of Mn substitution for Fe in multiferroic BiFeO3 : a first-principles study
Authors: Wang, H
Huang, H 
Wang, B
Keywords: BFO
First principles
Multiferroic
Issue Date: 2010
Publisher: Amer Scientific Publishers
Source: Science of advanced materials, 2010, v. 2, no. 2, p. 184-189 How to cite?
Journal: Science of Advanced Materials 
Abstract: The effect of B-site Mn doping on the structural, electronic, and magnetic properties of multiferroic BiFe 1-xMn xO 3 (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 BiFeO 3 agree well with experimental values and previous theoretical results. B-site Mn doping has significant effect on the electronic and magnetic properties of BiFeO 3, which are determined by Fe 3d-O 2p and Fe 3d-Fe 3d interactions. The induced magnetism may beascribed to the superexchange interaction of Fe 3+-O 2+-Mn 3+. 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 BiFeO 3.
URI: http://hdl.handle.net/10397/20072
DOI: 10.1166/sam.2010.1068
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