(Ba,K,La)<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>ZrO</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>as a possible lead-free ferroelectric: Density functional calculations

Kagimura, Ricardo; Suewattana, Malliga; Singh, David J.

doi:10.1103/physrevb.78.012103

Cited by 14 publications

(10 citation statements)

References 25 publications

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“…Such an increase in the A-site volume ͑relative to the size of the A cation͒ has been shown to give rise to large off-center distortions even for simple metal cations with no stereochemically active lone pair. 29 The increased displacements and increased volume of BaZrS 3 affect the effective charges of each species as well. In BaZrO 3 , the diagonal elements of the effective charge tensor were equal for each atom of one species, as shown in the first half of Table II.…”

Section: Resultsmentioning

confidence: 99%

Effect of substituting of S for O: The sulfide perovskiteBaZrS3investigated with density functional theory

2009

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We use first-principles density functional theory calculations to investigate the ground-state structure of sulfide perovskite BaZrS 3. The material has a lower band gap than its oxide analog BaZrO 3. Neither are ferroelectric in the ground state at T = 0 K. We also examine the IR-active phonon contributions to the dielectric constant ⑀ of BaZrS 3 , which are then compared to those of BaZrO 3. The roles of atomic size, mass, and covalency are discussed with regard to band gap and dielectric response.

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Section: Resultsmentioning

confidence: 99%

Effect of substituting of S for O: The sulfide perovskiteBaZrS3investigated with density functional theory

2009

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“…These numbers are comparable to the values obtained for BaZrO 3 (3 meV per formula unit in the LDA) with the same approach. [49] BaZrO 3 is a cubic perovskite material that shows no temperature dependent structural transition but for which a small tilt instability exists in density functional calculations. [49][50][51] It will be of interest to measure the low temperature structure of BaSnO 3 to determine if it is similar to BaZrO 3 or if there is a distortion in accord with density functional calculations.…”

Section: Bulk Compoundsmentioning

confidence: 99%

2DEGs at Perovskite Interfaces between KTaO3 or KNbO3 and Stannates

et al. 2014

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We report density functional studies of electron rich interfaces between KTaO3 or KNbO3 and CaSnO3 or ZnSnO3 and in particular the nature of the interfacial electron gasses that can be formed. We find that depending on the details these may occur on either the transition metal or stannate sides of the interface and in the later case can be shifted away from the interface by ferroelectricity. We also present calculations for bulk KNbO3, KTaO3, CaSnO3, BaSnO3 and ZnSnO3, showing the different transport and optical properties that may be expected on the two sides of such interfaces. The results suggest that these interfaces may display a wide range of behaviors depending on conditions, and in particular the interplay with ferroelectricity suggests that electrical control of these properties may be possible.

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“…It should be noted that up to now, the properties of BaZrO 3 have been studied mainly at room and higher temperatures. Only a few experiments 8 (in addition to the first-principles calculations [8][9][10][11][12][13] ) were undertaken to study the properties of BaZrO 3 (the ground-state structure, the behavior of the dielectric constant, etc.) at low temperatures at which most perovskite oxides exhibit interesting properties.…”

Section: Introductionmentioning

confidence: 99%

Structural instability in BaZrO3 crystals: Calculations and experiment

Лебедев

Sluchinskaya

2013

Phys. Solid State

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Phonon spectrum of cubic barium zirconate is calculated from first principles using the density functional theory. Unstable phonon mode with the R25 symmetry in the phonon spectrum indicates an instability of the cubic structure with respect to rotations of the oxygen octahedra. It is shown that the ground-state structure of the crystal is I4/mcm. In order to find the manifestations of the predicted instability, EXAFS measurements at the Ba LIII-edge are used to study the local structure of BaZrO3 at 300 K. An enhanced value of the Debye-Waller factor for the Ba-O atomic pair (σ 2 1 ∼ 0.015Å2 ) revealed in the experiment is associated with the predicted structural instability. The average amplitude of the thermal octahedra rotation estimated from the measured σ 2 1 value is ∼4 degrees at 300 K. The closeness of the calculated energies of different distorted phases resulting from the condensation of the R25 mode suggests a possible structural glass formation in BaZrO3 when lowering temperature, which explains the cause of the discrepancy between the calculations and experiment.

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(Ba,K,La)ZrO3as a possible lead-free ferroelectric: Density functional calculations

Cited by 14 publications

References 25 publications

Effect of substituting of S for O: The sulfide perovskiteBaZrS3investigated with density functional theory

Effect of substituting of S for O: The sulfide perovskiteBaZrS3investigated with density functional theory

2DEGs at Perovskite Interfaces between KTaO3 or KNbO3 and Stannates

Structural instability in BaZrO3 crystals: Calculations and experiment

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