A comprehensive study of pressure dependent phase transitions in ferroelectric PbTiO3, PbZrO3 and BaTiO3

Jaykhedkar, Namrata; Tripathy, Nilakantha; Shah, Vaishali; Pujari, Bhalchandra S.; Premkumar, S.

doi:10.1016/j.matchemphys.2020.123545

Cited by 20 publications

(10 citation statements)

References 41 publications

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“…A fully unconstrained atomic relaxation is performed for all four BaTiO 3 phases where the negative pressure has been artifically introduced into the Cauchy stress tensor for the minimization of the Hellmann-Feynmann forces. This implies that all structural degrees of freedom are optimized, without imposing any crystal structure, which is in stark contrast to a recent first-principle study [38], and more similar to the work of Tinte et al on PbTiO 3 [39]. It can be found that upon a negative pressure above 6 GPa, the tetragonal phase undergoes an abrupt structural phase transition as observed in the lattice constants and the respective c/a ratio and volume (see Figure 2d-e).…”

Section: Supertetragonal Phase Under Negative Pressure a Structurementioning

confidence: 85%

On the origin of supertetragonality in BaTiO$_3$

Mellaerts,

Seo,

Afanas'ev

et al. 2022

Preprint

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Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an indepth first-principle study on the well-known ferroelectric barium titanate BaTiO 3 under a hydrostatic negative pressure, showing an isosymmetric phase transition to a supertetragonal phase with high c/a ratio of ∼ 1.3. The microscopic origin and driving mechanisms of this phase transition are identified as a drastic change of the covalently π-bonded electrons. These findings provide guidance in the search for new supertetragonal phases, with great opportunities for novel multiferroic materials; and can be generalized in the understanding of other isosymmetric phase transitions.

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Section: Supertetragonal Phase Under Negative Pressure a Structurementioning

confidence: 85%

On the origin of supertetragonality in BaTiO$_3$

Mellaerts,

Seo,

Afanas'ev

et al. 2022

Preprint

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“…Different perovskite crystal geometries can be produced by changing these interactions, depending on the cation type occupying the lattice sites. 22…”

Section: Perovskites Oxidesmentioning

confidence: 99%

“…The crystal structure is evident that B site cations show strong bonds with oxygen (or other anions) whereas, A site cations show comparatively weaker bonds with oxygen. Different perovskite crystal geometries can be produced by changing these interactions, depending on the cation type occupying the lattice sites 22 …”

Section: Perovskites Oxidesmentioning

confidence: 99%

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Neoteric advances in affordable photocatalytic energy conversion and storage with perovskites nanocrystals: A review

Noor

Fatima

Tahir

et al. 2022

Intl J of Energy Research

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Summary Environmental issues caused by energy crisis and its simultaneous demand are the factors driving researchers to explore the studies related to photocatalysis over the globe thus new pathways have come to light in order to store and convert solar energy. However, the conventional materials for the job including metal oxides and sulfides, with the passage of time, are diminishing and are being replaced by their best alternatives such as perovskites and their derivatives. The halide and oxides, with basic composition ABX3, are most famous among all the perovskites to be used in energy harvesting. The proclaimed supremacy of perovskite photocatalysts with their inherent potential to combat the energy crisis has been the compelling motive for the current article. As nano‐structuring offers manifold features such as porosity, surface area, charge carrier mobility, and confinement. These characteristics contribute to their potential applications in batteries, solar cells, DSSCs, reduction of carbon dioxide, and thermoelectricity. The foregoing literature is devoid of comprehensive discussion on flexile and dynamic nano‐structuring of parovskites concerning CO2 reduction and thermoelectric utilities. Therefore, perovskites derivatives, mainly halide and oxides have been summarized in the article to provide optimization in energy devices on basis of their structure, morphology, and composition control.

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“…1 Understanding structural distortions in functional properties under different conditions is crucial in determining the usability of a given material for a particular device. FE phase transitions are generally well-understood as functions of temperature or chemical doping, with the Pb(Ti/Zr)O 3 [2][3][4] and BaTiO 3 5-10 perovskites (and solid solutions related to them) enjoying a great deal of attention. These materials fall under the class of 'proper' FEs, as the induction of a spontaneous, switchable polarisation is a primary order parameter (OP) of the FE phase transition.…”

Section: Introductionmentioning

confidence: 99%

Pressure-Dependent Phase Transitions in Hybrid Improper Ferroelectric Ruddlesden-Popper Oxides

Clarke¹,

Daisenberger²,

Luo³

et al. 2021

Preprint

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The temperature-dependent phase transitions in Ruddlesden-Popper oxides with perovskite bilayers have been under increased scrutiny in recent years due to the so-called hybrid improper ferroelectricity that some chemical compositions exhibit. However, little is currently understood about the hydrostatic pressure dependence of these phase transitions. Herein we present the results of a high-pressure powder synchrotron X-ray diffraction experiment and ab initio calculations on the bilayered Ruddlesden-Popper phases Ca3Mn2O7 and Ca3Ti2O7. In both compounds we observe a first-order phase transition between polar A21am and non-polar Acaa structures. Interestingly, we show that while the application of pressure ultimately favours a non-polar phase -as is commonly observed for proper ferroelectrics -regions of response exist where pressure actually acts to increase the polar mode amplitudes. The reason for this can be untangled by considering the varied response of octahedral tilts and rotations to hydrostatic pressure and their trilinear coupling with the polar instability.

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A comprehensive study of pressure dependent phase transitions in ferroelectric PbTiO3, PbZrO3 and BaTiO3

Cited by 20 publications

References 41 publications

On the origin of supertetragonality in BaTiO$_3$

On the origin of supertetragonality in BaTiO$_3$

Neoteric advances in affordable photocatalytic energy conversion and storage with perovskites nanocrystals: A review

Pressure-Dependent Phase Transitions in Hybrid Improper Ferroelectric Ruddlesden-Popper Oxides

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