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Marrec, F. Le; Farhi, R.; Marssi, M. El; Dellis, J.‐L.; Karkut, M.G.; Ariosa, D.

doi:10.1103/physrevb.61.r6447

Cited by 97 publications

(46 citation statements)

References 18 publications

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“…3a, we discuss their different signatures by comparing the spectra to data from the literature for the oxides the nanocomposites consist of, the main compounds being eskolaite (Cr 2 O 3 ) and magnetite (Fe 3 O 4 ). 10,[16][17][18][19][20] We also take into account the spectra of the Cr 2 O 3 nanoparticles previously synthesized and later used to include in the nanocomposites and of Fe 3 O 4 nanocomposites (synthesized following the same method as the one herein reported, but in the absence of the chromium oxide nanoparticles) (see Fig. S2 and S3 in the ESI †).…”

Section: Resultsmentioning

confidence: 99%

Interplay of chemical structure and magnetic order coupling at the interface between Cr₂O₃ and Fe₃O₄ in hybrid nanocomposites

Otero‐Lorenzo

Weber

Thomas

et al. 2014

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Interplay of chemical structure and magnetic order coupling at the interface between Cr₂O₃ and Fe₃O₄ in hybrid nanocomposites

Otero‐Lorenzo

Weber

Thomas

et al. 2014

Phys. Chem. Chem. Phys.

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“…Superlattices, including BaTiO3/SrTiO3 [1], PbTiO3/PbZrO3 [2][3], PbTiO3/BaTiO3 [4][5], PbZrO3/BaZrO3 [6][7],PbTiO3/SrTiO3 [8] and LaAlO3/SrTiO3 [9] have been well researched in previous work. Firstprinciples calculations were extensively used to investigate interesting properties and design new ferroelectric material before experimental work is performed.…”

Section: Introductionmentioning

confidence: 99%

First-principles Study of Unusual Behavior in PbTiO3/KTaO3 Superlattice

Zhu¹,

Wang²,

Lü³

2017

dteees

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Abstract. Ferroelectric superlattices have attracted wide attentions and become a research focus due to excellent performance. In order to investigate the effects of polar discontinuity on properties of superlattices. The polarization behavior of PbTiO3/KTaO3 (PKT) superlattices are studied by first-principles calculation in this paper. It is found that the polarization of local layer in PKT superlattices does not keep a constant value through each superlattice and the directions of polarizations of each local layer are all the same, because the residual plane charges in TaO2/PbO and TiO2/KO interfaces provide mask effect. Furthermore, polarization of (PbTiO3)m/(KTaO3)n superlattices decreases as m/n decreasing, (PbTiO3)n/(KTaO3)n superlattices show declining polarization and become more and more conductive with the increase of n. IntroductionRecently, ferroelectric superlattices have attracted lots of attentions due to their perfect properties and have more potential in the application of miniature devices. Superlattices, includingand LaAlO3/SrTiO3 [9] have been well researched in previous work. Firstprinciples calculations were extensively used to investigate interesting properties and design new ferroelectric material before experimental work is performed.Pentcheva and Pickett[10] revealed the compensation mechanisms in the LaAlO3/SrTiO3 system. The electron-doped n-type interface with an LaO layer next to a TiO2 layer and the hole-doped ptype interface where an SrO layer lies next to an AlO2 layer are two distinct types of interfaces. It reported that the unusually high carrier density is rather related to the formation of oxygen vacancies during the deposition process, and it is interesting that the n-type interface between these two band insulators is conducting, while the p-type interface was reported to be insulating. Polar discontinuity, as introduced by Wu and Vanderbilt[11], implied that head-to-head (HH) and tail-to-tail (TT) domain walls were induced to form a ferroelectric superlattice via the insertion of compensating "delta doping" layers. Generally a HH or TT domain wall is perpendicular to the polarization direction, and their formation would need an unacceptable Coulomb energy cost or induce the domain wall to become metallic so that the free carriers could compensate the domain wall. However, it was shown that the delta-doping layers could be arranged to compensate the polarization bound charge, allowing a structure where the ferroelectric domains are polarized in opposite directions and separated by HH and TT domain walls. This kind of superlattice with polar discontinuity was proved to be a promising new material with interesting properties. Das [12]found that systems containing polar discontinuities especially for ultra-thin superlattices have strongly broken inversion symmetry and possessed large nonswitchable polarization.In this study, the effect of polar discontinuity on the polarization of a series of period-5 superlattices PKT and cycle stack superlattice (PbTiO3)n/(KTaO3)n is invest...

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“…In ideal superlattices with perfectly flat, compositionally abrupt interfaces, first-principles calculations and experimental studies have shown how factors such as strain due to lattice mismatches 1,2,3,4,5,6,7,8,9,10,11,12,13,14 , charge compensation 15,16,17,18 and bonding at the interface 19 can be controlled to enhance the ferroelectric properties of the superlattice. Work by Dawber and coworkers show that the behavior of very short period superlattices may deviate from that extrapolated from longer periods 11 .…”

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confidence: 99%

Polarization enhancement in short period superlattices via interfacial intermixing

2007

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The effect of intermixing at the interface of short period PbTiO3/SrTiO3 superlattices is studied using firstprinciples density functional theory. The results indicate that interfacial intermixing significantly enhances the polarization within the superlattice. This enhancement is directly related to the off-centering of Pb and Sr cations and can be explained through a discussion of interacting dipoles. This picture should be general for a wide range of multicomponent superlattices and may have important consequences for the design of ferroelectric devices.Ferroelectric superlattices are a promising paradigm for creating novel materials for device applications. In ideal superlattices with perfectly flat, compositionally abrupt interfaces, first-principles calculations and experimental studies have shown how factors such as strain due to lattice mismatches 1,2,3,4,5,6,7,8,9,10,11,12,13,14 , charge compensation 15,16,17,18 and bonding at the interface 19 can be controlled to enhance the ferroelectric properties of the superlattice. Work by Dawber and coworkers show that the behavior of very short period superlattices may deviate from that extrapolated from longer periods 11 . While, these effects may be the result of a number of different factors, it seems likely that changes at the interface dominate at these length scales. Recent high resolution CO-BRA studies on SrTiO 3 (STO) supported PbTiO 3 (PTO) thin films further suggest that cation intermixing may be present at the interface of such superlattices 20 .Knowledge of how interfacial cation intermixing influences the aggregate properties of a superlattice can be useful in tuning its properties. As the superlattice period decreases, these effects become more important and, depending on their strength, may dominate. In this paper, we present a first principles study on the effect of interfacial cation intermixing on the polarization of short period PTO/STO superlattices. Our results demonstrate that intermixing significantly enhances the polarization and that this enhancement is directly linked to larger Pb displacements in the intermixed layers. We use density functional theory (DFT) to examine the effects of interlayer cation mixing on the polarization within PTO/STO superlattices. We compare superlattices with sharp interfaces with three different compositionally equivalent intermixed systems of m=1-3 PTO layers and n=1-3 STO layers (figure 1). Checkered, striped and 25%/75% intermixed layers were studied. Intermixed layers were placed at each of the mixed PTO/STO interfaces; giving a total composition of 50% PTO / 50% STO. The two intermixed layers account for one PTO and one STO layer. All calculations were performed using projector augmented wave (PAW) potentials 22,23 with the Vienna Ab initio Simulation Package (VASP v4.6.26) 21 , with the local density approximation for the exchange correlation functional. A 600 eV (22 Ha) cutoff and a 4×4×4 k point mesh were used. STO was found to be cubic with a lattice constant of 3.863Å (experiment: 3.905Å 24 ). T...

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FerroelectricPbTiO3/BaTiO3

Cited by 97 publications

References 18 publications

Interplay of chemical structure and magnetic order coupling at the interface between Cr₂O₃ and Fe₃O₄ in hybrid nanocomposites

Interplay of chemical structure and magnetic order coupling at the interface between Cr₂O₃ and Fe₃O₄ in hybrid nanocomposites

First-principles Study of Unusual Behavior in PbTiO3/KTaO3 Superlattice

Polarization enhancement in short period superlattices via interfacial intermixing

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FerroelectricPbTiO3/BaTiO3

Cited by 97 publications

References 18 publications

Interplay of chemical structure and magnetic order coupling at the interface between Cr2O3 and Fe3O4 in hybrid nanocomposites

Interplay of chemical structure and magnetic order coupling at the interface between Cr2O3 and Fe3O4 in hybrid nanocomposites

First-principles Study of Unusual Behavior in PbTiO3/KTaO3 Superlattice

Polarization enhancement in short period superlattices via interfacial intermixing

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Product

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Interplay of chemical structure and magnetic order coupling at the interface between Cr₂O₃ and Fe₃O₄ in hybrid nanocomposites

Interplay of chemical structure and magnetic order coupling at the interface between Cr₂O₃ and Fe₃O₄ in hybrid nanocomposites