Electron density distribution and electronic structure as tools to study the origin of ferroic states in ferroelectric and magnetic materials

In this paper, three well-known prototypic ferroic materials, BaTiO 3 , PbZr 0.4 Ti 0.6 O 3 and Fe 3 O 4 , were experimentally and theoretically investigated to explore the origin of their respective ferroic state. Their structural properties were determined by X-ray powder diffraction and Rietveld...

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Bibliographic Details
Published in:Ferroelectrics 2016-08, Vol.500 (1), p.26-36
Main Authors: Santos, G. M., Catellani, I. B., Bini, R. D., Perin, G. H., Cótica, L. F., Padilha, J. E., Freitas, V. F., Santos, I. A., Guo, R., Bhalla, A. S.
Format: Article
Language:English
Subjects:
Cationic
density functional theory
Electron density
Electronic structure
Electronics
Electrons
Ferroelectric materials
Ferroelectricity
Ferroics
Maximum entropy method
multiferroics
Origins
Plasma
Stabilization
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Summary:In this paper, three well-known prototypic ferroic materials, BaTiO 3 , PbZr 0.4 Ti 0.6 O 3 and Fe 3 O 4 , were experimentally and theoretically investigated to explore the origin of their respective ferroic state. Their structural properties were determined by X-ray powder diffraction and Rietveld refinement. The electron density distribution around cationic and anionic sites were obtained by using the Maximum Entropy Method on analyzing the X-ray diffraction results. Electron density distributions and the electronic band structures were determined by Density Functional Theory simulations using experimental and refined structural parameters as input data. The results show a strong correspondence for all the obtained properties and features, suggesting the important role of structural aspects and chemical bonding in the stabilization of the ferroic states in each studied system.
ISSN:0015-0193
1563-5112
DOI:10.1080/00150193.2016.1215754