Si-compatible candidates for high-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>κ</mml:mi></mml:math>dielectrics with the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>P</mml:mi><mml:mi>b</mml:mi><mml:mi>n</mml:mi><mml:mi>m</mml:mi></mml:mrow></mml:math>perovskite structure

Coh, Sinisa; Heeg, T.; Haeni, J. H.; Biegalski, Michael D.; Lettieri, J.; Edge, L. F.; O'Brien, Katie; Bernhagen, M.; Reiche, P.; Uecker, R.; Trolier-McKinstry, Susan; Schlom, D. G.; Vanderbilt, David

doi:10.1103/physrevb.82.064101

Cited by 64 publications

(43 citation statements)

References 64 publications

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“…Currently, HfO 2 is chosen as high-κ gate oxide. However, the rare-earth scandates (RScO 3 , where R is Dy, Gd, and La) were also proposed as alternative candidate materials for the replacement of SiO 2 (Refs. 1-3).…”

Section: Introductionmentioning

confidence: 99%

“…This type of substrate is frequently used for imposing strain on the paraelectric or ferroelectric thin film material. The strain can induce room-temperature ferroelectricity in SrTiO 3 , a material that is not ferroelectric at equilibrium volume at any temperature 4 and it has been used to enhance the ferroelectric properties of BaTiO 3 thin films. 5 Recently, it has been discovered that a thin film of EuTiO 3 grown epitaxially on a DyScO 3 substrate shows the strongest ferroelectricity for any material that has been synthesized since 1966 and is simultaneously ferroelectric and ferromagnetic.…”

Section: Introductionmentioning

confidence: 99%

“…13 Dysprosium scandate exhibits the same polar layers as lanthanum aluminate: DyO layers have a nominal charge of +1 e per formula unit, while ScO 2 layers carry −1 e charge per formula unit. In consequence of the off-stoichiometry at the interface, multilayers of DyScO 3 and SrTiO 3 were found to be electrically insulating.…”

Section: Introductionmentioning

confidence: 99%

“…The polar-to-nonpolar interface of DyScO 3 and SrTiO 3 was studied using density functional theory. Due to the polar discontinuity arising from nominally charged DyO or ScO 2 layers, sharp interfaces induce a strong ferroelectriclike polarization in the SrTiO 3 , while in chemically mixed interfaces this discontinuity is avoided and no such polarization can be found.…”

mentioning

confidence: 99%

“…Due to the polar discontinuity arising from nominally charged DyO or ScO 2 layers, sharp interfaces induce a strong ferroelectriclike polarization in the SrTiO 3 , while in chemically mixed interfaces this discontinuity is avoided and no such polarization can be found. In both scenarios the interface remains insulating with only a small reduction of the band gap.…”

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confidence: 99%

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First-principles study of intermixing and polarization at the DyScO3/SrTiO3interface

et al. 2012

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The polar-to-nonpolar interface of DyScO 3 and SrTiO 3 was studied using density functional theory. Due to the polar discontinuity arising from nominally charged DyO or ScO 2 layers, sharp interfaces induce a strong ferroelectriclike polarization in the SrTiO 3 , while in chemically mixed interfaces this discontinuity is avoided and no such polarization can be found. In both scenarios the interface remains insulating with only a small reduction of the band gap. Our calculations show that mixed interfaces are energetically more favorable than sharp ones, in agreement with recent experimental results that confirmed intermixing at these interfaces.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

mentioning

confidence: 99%

mentioning

confidence: 99%

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First-principles study of intermixing and polarization at the DyScO3/SrTiO3interface

et al. 2012

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Controlling the Electrical and Magnetoelectric Properties of Epitaxially Strained Sr₁₋_xBa_xMnO₃ Thin Films

Langenberg

Maurel

Marcano

et al. 2017

Adv Materials Inter

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The perovskite (Sr,Ba)MnO3 system is an ideal candidate for tailoring electrical and magnetoelectric properties through the accurate control of Ba content and epitaxial strain due to the strong coupling between polar instability, spin order, and lattice. Here, first, the polar order is proved to be induced in Sr1−xBaxMnO3 thin films through lattice expansion either by epitaxial strain or chemical pressure, which correlates with the evolution of the dielectric properties. Second, due to strong spin–phonon coupling, a large magnetoelectric response is found in the (Sr,Ba)MnO3 system, in which the dielectric constant drops up to 50% when the antiferromagnetic order emerges, larger than most magnetoelectric oxides. More important, this coupling between magnetism and dielectric properties can be tuned from ≈18% to ≈50% by appropriately selecting Ba content and epitaxial strain. Third, a clear trend of increasing the band gap energy on increasing the unit cell volume either by epitaxial strain or chemical pressure is found, which opens the way for engineering the semiconducting properties of (Sr,Ba)MnO3 system at will. Thus, this work proves the possibility to design the electrical response and the magnetoelectric coupling in (Sr,Ba)MnO3 system.

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The Impact of Nanoscale Percolation in Yttrium‐Doped BaZrO₃ on the Oxygen Ion and Proton Conductivities: A Density Functional Theory and Kinetic Monte Carlo Study

Draber

Denninger

Müller

et al. 2022

Adv Energy and Sustain Res

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Acceptor-doped BaZrO 3 is known for its high proton conductivity, making it an advanced energy material for various applications, for example, electrolyzers, fuel cells, or methane-conversion cells. [1][2][3][4][5] For this reason, many groups are investigating proton migration in acceptor-doped BaZrO 3 from the past to the present day. [2,[6][7][8] Recently, we could show that proton motion in yttrium-doped BaZrO 3 is determined by two phenomena: proton trapping by yttrium ions and the formation of nanoscale percolation pathways of yttrium ions. [9] A single yttrium dopant traps protons on firstand second-nearest neighbor sites, and at low dopant fractions, where the dopants are isolated from each other, trapping results in a decrease in average proton mobility. With increasing dopant fractions there are, however, local structures containing several Y ions in firstand second-nearest neighborhood. Within these nanoscale structures, the trapping zones of all Y ions overlap, and due to the low proton migration energies inside of these local structures, protons can move very fast within them. This phenomenon leads to a strong increase in proton mobility and proton conductivity with increasing dopant fraction, and thus, we named it in our previous publication [9] nanoscale percolation. We emphasize that these nanoscale structures are not necessarily connected, and they do not necessarily cross the whole sample, as in classical percolation, but they can be isolated local structures with fast proton transport, depending on the dopant fraction.In this article, we will investigate the impact of nanoscale percolation in yttrium-doped BaZrO 3 on its oxygen ion conductivity. Although it is known that at low temperatures the oxygen ion conductivity is much smaller than the proton conductivity, there are three reasons for this theoretical study. 1) Oxygen ions are mobile by means of oxygen vacancies, that will be trapped by Y ions, similar to protons. However, there seems to be no detailed theoretical study on the influence of defect interactions on the mobility of oxygen vacancies in Y-doped BaZrO 3 , although BaZrO 3 can be regarded as a prototype perovskite-structured oxide; 2) It is a priori unclear whether the phenomenon of

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Si-compatible candidates for high-κdielectrics with thePbnmperovskite structure

Cited by 64 publications

References 64 publications

First-principles study of intermixing and polarization at the DyScO3/SrTiO3interface

First-principles study of intermixing and polarization at the DyScO3/SrTiO3interface

Controlling the Electrical and Magnetoelectric Properties of Epitaxially Strained Sr₁₋_xBa_xMnO₃ Thin Films

The Impact of Nanoscale Percolation in Yttrium‐Doped BaZrO₃ on the Oxygen Ion and Proton Conductivities: A Density Functional Theory and Kinetic Monte Carlo Study

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Si-compatible candidates for high-κdielectrics with thePbnmperovskite structure

Cited by 64 publications

References 64 publications

First-principles study of intermixing and polarization at the DyScO3/SrTiO3interface

First-principles study of intermixing and polarization at the DyScO3/SrTiO3interface

Controlling the Electrical and Magnetoelectric Properties of Epitaxially Strained Sr1−xBaxMnO3 Thin Films

The Impact of Nanoscale Percolation in Yttrium‐Doped BaZrO3 on the Oxygen Ion and Proton Conductivities: A Density Functional Theory and Kinetic Monte Carlo Study

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Product

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About

Controlling the Electrical and Magnetoelectric Properties of Epitaxially Strained Sr₁₋_xBa_xMnO₃ Thin Films

The Impact of Nanoscale Percolation in Yttrium‐Doped BaZrO₃ on the Oxygen Ion and Proton Conductivities: A Density Functional Theory and Kinetic Monte Carlo Study