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Systematic variations in structural and electronic properties of BiFeO3 by A-site substitution.

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Systematic variations in structural and electronic properties of BiFeO3 by A-site substitution.

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Title: Systematic variations in structural and electronic properties of BiFeO3 by A-site substitution.
Author: Zhang, Zhen.; Wu, Ping.; Chen, Lang.; Wang, Junling.
Copyright year: 2010
Abstract: Systematic variations in the structural and electronic properties of BiFeO3 with A-site substitutions were studied using first-principles density functional theory calculations. It is found that the ferroelectric distortion of BiFeO3 with group IIIA element (Sc3+, Y3+, and La3+) substitutions is significantly affected by the hybridization between substitute d states and oxygen 2p states, while that with group VB element (Sb3+) substitution is stabilized by the s2 lone pair electrons. For both groups, the substitute with smaller ionic size and larger electronegativity causes more significant off-center displacement and narrower band gap.
Subject: DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films.DRNTU::Engineering::Materials::Magnetic materials.
Type: Journal Article
Series/ Journal Title: Applied physics letters
School: School of Materials Science and Engineering
Rights: © 2010 American Institute of Physics. This paper was published in Applied Physics Letters and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following DOI: http://dx.doi.org/10.1063/1.3279137. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.
Version: Published version

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