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Title: Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity

Abstract

The effect of the polarization charge compensation by ionic and electronic space charges on domain properties in ferroelectrics with semiconducting features is considered, in particular, the conductivity of head-to-head and tail-to-tail domain walls is studied. It is shown that the domain wall conductivity that is enhanced by electrons or holes depends on the configuration and the types of domains as well as on the energy levels and concentrations of the defects involved. Phase field simulation results are used to explain recent equivocal experimental results on conductivity of charged domain walls in different ferroelectrics.

Authors:
; ;  [1]
  1. Institute of Materials Science, Technische Universität Darmstadt, D-64287 Darmstadt (Germany)
Publication Date:
OSTI Identifier:
22308547
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BARIUM COMPOUNDS; CONFIGURATION; CRYSTAL DEFECTS; ELECTRIC CONDUCTIVITY; ELECTRONS; FERROELECTRIC MATERIALS; POLARIZATION; SIMULATION; SPACE CHARGE; TITANATES

Citation Formats

Zuo, Yinan, Genenko, Yuri A., and Xu, Bai-Xiang, E-mail: xu@mfm.tu-darmstadt.de. Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity. United States: N. p., 2014. Web. doi:10.1063/1.4891259.
Zuo, Yinan, Genenko, Yuri A., & Xu, Bai-Xiang, E-mail: xu@mfm.tu-darmstadt.de. Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity. United States. doi:10.1063/1.4891259.
Zuo, Yinan, Genenko, Yuri A., and Xu, Bai-Xiang, E-mail: xu@mfm.tu-darmstadt.de. Mon . "Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity". United States. doi:10.1063/1.4891259.
@article{osti_22308547,
title = {Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity},
author = {Zuo, Yinan and Genenko, Yuri A. and Xu, Bai-Xiang, E-mail: xu@mfm.tu-darmstadt.de},
abstractNote = {The effect of the polarization charge compensation by ionic and electronic space charges on domain properties in ferroelectrics with semiconducting features is considered, in particular, the conductivity of head-to-head and tail-to-tail domain walls is studied. It is shown that the domain wall conductivity that is enhanced by electrons or holes depends on the configuration and the types of domains as well as on the energy levels and concentrations of the defects involved. Phase field simulation results are used to explain recent equivocal experimental results on conductivity of charged domain walls in different ferroelectrics.},
doi = {10.1063/1.4891259},
journal = {Journal of Applied Physics},
number = 4,
volume = 116,
place = {United States},
year = {Mon Jul 28 00:00:00 EDT 2014},
month = {Mon Jul 28 00:00:00 EDT 2014}
}
  • Ferroelectric functional materials are of great interest in science and technology due to their electromechanically coupled material properties. Therefore, ferroelectrics, such as barium titanate, are modeled and simulated at the continuum scale as well as at the atomistic scale. Due to recent advancements in related manufacturing technologies the modeling and simulation of smart materials at the nanometer length scale is getting more important not only to predict but also fundamentally understand the complex material behavior of such materials. In this study, we analyze the size effects of 109° nanodomain walls in ferroelectric barium titanate single crystals in the rhombohedral phasemore » using a recently proposed extended molecular statics algorithm. We study the impact of domain thicknesses on the spontaneous polarization, the coercive field, and the lattice constants. Moreover, we discuss how the electromechanical coupling of an applied electric field and the introduced strain in the converse piezoelectric effect is affected by the thickness of nanodomains.« less
  • The amount of 90 deg reorientation during poling was determined from mechanical strains measured during the poling process. With tetragonal lead titanate zirconate 53% of the possible 90 deg reorientation occurred during poling, but this figure dropped to 44% upon removal of the poling field. With barium titanate the figures are only 17 and 12%, respectively. Comparison of the polarization of poled polycrystalline barium titanate with that for single crystals indicates that 180 deg reorientation is virtually perfect. Application of very high compressive stress parallel to the polar axis causes 90 deg switching of nearly all aligned domains, and, therefore,more » removes virtually all polarlzation. Curves of released charge as function of mechanical strain are nearly linear, but curves of released charge as function of stress are strongly nonlinear. Application of high compressive stress perpendicular to the polar axis also causes 90 deg domain reorientation and a reduction in the total polarization of the ceramic. This domain reorientation may be interpreted as a shift of the polar axes of some domains into a position more closely corresponding to the plane of cross expansion, and typically the total electric moment is reduced by less than 10%. High electric stress causes 180 deg as well as 90 deg domain reorientation. With prepoled specimens dc fields in the same direction as the poling field cause 90 deg switching, while reverse dc fields cause both 90 and 180 deg reorientation with the latter predominating. (auth)« less
  • This paper reports on direct observations using scanning transmission electron microscopy (STEM) of the grain-boundary chemistry of selectively doped SrTiO{sub 3} and BaTiO{sub 3} that show the predominant solute segregation in both systems to be that of acceptors (negative effective charge). Appreciable donor segregation is not observed even at lattice concentrations as high as 10 mol%. Donor and acceptor codoped materials show segregation of the acceptor only. The results are consistent with a grain-boundary space-charge distribution consisting of a positive boundary and negative space charge. All grain boundaries examined also show an excess of Ti relative to the A-site cations,more » suggesting that the positive boundary charge is at least partially accommodated by an excess of Ti ions. The sign and magnitude of the electrostatic potential appear to be remarkably insensitive to changes in lattice defect structure with solute doping. Grain-boundary chemistry appears dominated by space-charge segregation, in contrast with the predictions of recent atomistic simulations which neglect the space-charge potential.« less
  • Polished and etched, as well as free surfaces, of barium titanate were studied by the direct carbon replica technique. Domain configurations of both the 90 deg and 180 deg type were made visible at a higher magnification than has been possible by optical methods. The behavior of 90 deg domains at a grain boundary was studied and photographed. Hexagonal and square growth patterns of the free surface were observed and photographed. (auth)