X-ray and neutron diffraction study of ferroelectric PbTiO<sub>2</sub>

Shirane, G.; Pepinsky, R.; Frazer, B. C.

doi:10.1107/s0365110x56000309

Cited by 387 publications

(150 citation statements)

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“…7c), which is slightly lower than the experimental T C = 763 K (see TABLE VIII). However, our predicted T C is close to earlier calculated T C (635 K) based on LDA parameters at the experimental lattice constant 49 . The tetragonal c/a ratio at 0 K (obtained by extrapolating lattice parameters) is 1.104 which is overestimated compared to the experimental value (1.071 at 0 K) 14 .…”

Section: Simulationssupporting

confidence: 55%

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

et al. 2017

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While first-principles density functional theory (DFT) based models have been effective in capturing the physics of ferroelectric phase transitions in BaTiO 3 , PbTiO 3 and KNbO 3 , quantitative estimates of the transition temperatures (T C 's) suffer from errors that are believed to originate from the errors in estimating lattice constants obtained within local density (LDA) and gradient density (GGA) approximations of DFT. The recently-developed strongly constrained and appropriately normed (SCAN) meta-GGA functional has been shown to be quite accurate in estimation of lattice constants. Here, we present a quantitative analysis of the estimates of ferroelectric ground state properties of eight perovskite oxides and transition temperatures of BaTiO 3 , PbTiO 3 and KNbO 3 obtained with molecular dynamics (MD) simulations using an effective Hamiltonian derived from the SCAN meta-GGA based DFT. Relative to LDA, we find an improvement in estimates of T C 's, which arises from the changes in calculated strain-phonon, anharmonic coupling constants and strength of ferroelectric instabilities, i.e., frequencies of the soft modes. We also assess the errors in T C originating from approximately integrating out the high-energy phonons during construction of the model Hamiltonian through estimates of the effects of fourth-order couplings between soft mode and higher energy modes of BaTiO 3 , PbTiO 3 and KNbO 3 . We find that inclusion of these anharmonic couplings results in deeper double-well energy functions of ferroelectric distortions and further improvement in the estimates of transition temperatures. Consistently improved estimates of lattice constants and transition temperatures with the SCAN meta-GGA calculations augur well for their use in simulations of superlattices or hetero-structures of perovskite oxides, in which the effects of lattice matching are critical.

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Section: Simulationssupporting

confidence: 55%

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

et al. 2017

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“…This effect was most exhaustively studied in lead titanate where it contributes to the extraordinary high Curie temperature. 32) Another effect is that despite having a Goldschmidt-Factor of close to one (indicating a cubic state) PZT is decidedly tetragonal. Finally the lone pair effect is responsible for the antiferroelectric ordering in PbZrO 3 .…”

Section: Complex Bonding In Perovskitesmentioning

confidence: 99%

Complex bonding in perovskite ferroelectrics

Schütz

Reichmann

2014

J. Ceram. Soc. Japan

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Perovskite ferroelectrics are an important class of functional ceramics. For more than 60 years they are well established materials for charge storage devices and all kinds of piezoelectric components. Increasing demands still drive their development, e.g. currently the quest for lead-free piezoelectric ceramics. Properties of perovskite ferroelectrics can be tailored taking into account the atomic mass of its constituents, which influences the ferroelectric/paraelectric phase transition, and their ionic radii, which are responsible for the symmetry of the lattice. By proper choice of ionic radii advantage of a morphotropic phase boundary can be taken. Donor-or acceptor-doping influences the defect thermodynamics and decides over "hard" or "soft" ferroelectrics. For the further development of ferroelectric ceramics the bonding situation may gain increasing importance. In this paper concepts for covalent or better complex bonding in perovskites are introduced and their consequences for the stability of structures and other material properties are outlined.

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“…The goals of the present study are to extend previous work on the LFPTO system to the full concentration range, to identify more definitely the spin and dipole order and their concentration and temperature evolution and to achieve a magnetoelectric material using the conversion of ferroelectric PbTiO 3 (PTO) to a compound with MF properties. PbTiO 3 is a well-known piezoelectric with a strongly distorted tetragonal perovskite structure and a FE phase transition at ~ 760 K [19,20]. It is well understood that Ti (3d)-O(2p) hybridization helps in stabilizing the FE distortion in PTO [21].…”

Section: Introductionmentioning

confidence: 99%

Preparation, structural, dielectric and magnetic properties of LaFeO3–PbTiO3 solid solutions

Иванов

Tellgren

Porcher

et al. 2012

Materials Research Bulletin

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X-ray and neutron diffraction study of ferroelectric PbTiO₂

Cited by 387 publications

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Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

Complex bonding in perovskite ferroelectrics

Preparation, structural, dielectric and magnetic properties of LaFeO3–PbTiO3 solid solutions

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X-ray and neutron diffraction study of ferroelectric PbTiO2

Cited by 387 publications

References 0 publications

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian

Complex bonding in perovskite ferroelectrics

Preparation, structural, dielectric and magnetic properties of LaFeO3–PbTiO3 solid solutions

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Product

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X-ray and neutron diffraction study of ferroelectric PbTiO₂