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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Combined theoretical and nanoscale experimental study of Pb(Ca,Ba) TiO3, Pb(Sr,Ba)TiO3, and Pb(Sr,Ca)TiO3 complex perovskite structures: An investigation of the ferroelectric and electronic properties

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Author(s):
Pontes, D. S. L. ; Bastos, W. B. ; Chiquito, A. J. ; Longo, E. ; Pontes, F. M.
Total Authors: 5
Document type: Journal article
Source: Journal of Alloys and Compounds; v. 702, p. 327-337, APR 25 2017.
Web of Science Citations: 1
Abstract

Combined experimental and first-principles studies have been conducted to obtain a fundamental understanding of the effect of A-site chemical doping on the electronic structure and ferroelectric behavior of Pb(Ca,Ba)TiO3, Pb(Sr,Ba)TiO3, and Pb(Sr,Ca)TiO3 perovskite complex solid solutions. Rietveld refinement of powder X-ray diffraction data shows that the crystal structure of all the three compounds is distorted from the ideal cubic perovskite structure. At the nanoscale, piezoresponse force microscopy (PFM) studies show low-performance ferroelectric properties of Pb(Sr,Ca)TiO3 thin films when compared to Pb(Ca,Ba)TiO3 and Pb(Sr,Ba)TiO3 films. Theoretical analysis of the electronic band structure performed on the basis of density functional theory (DFT) allows to elucidate the origin of the different ferroelectric behaviors observed in Pb(Ca,Ba)TiO3, Pb(Sr,Ba)TiO3, and Pb(Sr,Ca)TiO3 thin films. DFT-based computational calculations reveal that there is a strong correlation between the effects of Ti 3d non-bonding orbitals (responsible for pi Ti-O bonding) and the ferroelectric polarization behavior of A(A'A{''})BO3 complex perovskite solid solutions. In our study, very low Ti 3d(xy,) d(xz), and d(y), non-bonding electronic density state contributions were observed and the presence of mainly ionic Ca-O and Sr-O bonds. These effects are the reason for the unusually weak polarization, low tetragonality, and poor ferroelectricity of Pb(Sr,Ca)TiO3 thin films. This is in contrast to the observed behaviors of Pb(Ca,Ba)TiO3 and Pb(Sr,Ba)TiO3 thin films. However, our first-principles calculations agree well with the PFM-based experimental results obtained in the nanometer scale. (C) 2017 Published by Elsevier B.V. (AU)

FAPESP's process: 11/20536-7 - Multifunctional ferroelectric materials: studies of optical, electrical and photoluminescent properties
Grantee:Debora da Silva Lima Pontes
Support type: Scholarships in Brazil - Post-Doctorate
FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC
FAPESP's process: 12/14106-2 - Designe multifunctional oxides with perovskite architecture (Pb, Sr, La, BI) (Ti, Fe) O3
Grantee:Fenelon Martinho Lima Pontes
Support type: Regular Research Grants