Crystal Structure and Order Parameters in the Phase Transition of Antiferroelectric PbZrO<sub>3</sub>

Fujishita, Hideshi; Ishikawa, Yuko; Tanaka, Sounosuke; Ogawaguchi, Akira; Katano, Susumu

doi:10.1143/jpsj.72.1426

Cited by 60 publications

(26 citation statements)

References 31 publications

(62 reference statements)

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“…The calculated lattice constant for cubic PZO at ambient pressure equal to 4.19 Å agrees well with experimental value of 4.1614 Å [18], see Table I. Muffintin radius R MT values of 2.5, 1.96, and 1.78 in atomic units (a.u.)…”

Section: Structural Propertiessupporting

confidence: 84%

“…In literature, structure of PZO has been experimentally studied from X-ray and neutron diffraction techniques [10][11][12][13][14][15][16][17][18] while theoretical reports are based on density functional theory (DFT) [19,20]. PZO has shown three stable phases: (antiferroelectric) orthorhombic phase up to 230…”

Section: Introductionmentioning

confidence: 99%

“…However, the crystal structure of the material is still under extensive study [18,23]. Density-functional calculations based on first principles have proved to be quite accurate in predicting ground state structural parameters of cubic perovskite oxides [24].…”

Section: Introductionmentioning

confidence: 99%

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Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

et al. 2018

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In this article, density functional theory has been used to investigate the structural and optoelectronic properties of PbZrO3 (PZO) under pressure from 0 to 350 GPa. In order to achieve ground state structural stability, generalized gradient approximations has been utilized. By studying electronic properties, indirect band-gap nature of PZO appears to change at 15 GPa to direct band-gap. Optical analysis include under pressure responses of real and imaginary parts of dielectric function, optical conductivity, optical absorption coefficient, energy loss function, refractive index, reflectivity and extinction coefficient. Most of the results have been found to be consistent with literature. Study reveals that static dielectric constant and band-gap are in accordance with the Penn model which validates our computed results. Moreover, static dielectric constant and static refractive index directly increases with pressure. Material preserves its positive value of refractive index at all pressures and therefore, it is not a negative index metamaterial. Plasma frequency increases directly with pressure that destabilize the under study material. Our results could be very useful for developing novel optoelectronic devices based on PZO suitable to work under extreme conditions.

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Section: Structural Propertiessupporting

confidence: 84%

Section: Introductionmentioning

confidence: 99%

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Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

et al. 2018

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“…Coupling models have been used to describe the interaction between the displacive mode and (Al, Si) ordering in albite (Salje et al, 1985; and anorthite (Phillips et al, 1997), and between the displacive mode and (Fe, Mg) ordering in pyroxene (Ca Â mara et al, 2003). The same concept has also been applied to the interaction between the antiferroelectric and ZrO 6 tilting modes in PbZrO 3 (Fujishita et al, 2003), to the two tilt modes (the M 3 and R 25 soft modes) in NaMgF 3 perovskite (Zhao et al, 1993), and to the interaction between ferroelectricity and Li-ion conduction in LiNbO 3 (Lehnert et al, 1997).…”

Section: Phase Transitions and Spontaneous Strainmentioning

confidence: 99%

Ferroelastic phase transitions: structure and microstructure

Salje

Hayward

Lee

2004

Acta Crystallogr A Found Crystallogr

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Landau-type theories describe the observed behaviour of phase transitions in ferroelastic and co-elastic minerals and materials with a high degree of accuracy. In this review, the derivation of the Landau potential G = 1 2 A S [coth( S /T) À coth( S /T C )]Q 2 + 1 4 BQ 4 + F F F is derived as a solution of the general 0 4 model. The coupling between the order parameter and spontaneous strain of a phase transition brings the behaviour of many phase transitions to the mean-®eld limit, even when the atomistic mechanism of the transition is spin-like. Strain coupling is also a common mechanism for the coupling between multiple order parameters in a single system. As well as changes on the crystal structure scale, phase transitions modify the microstructure of materials, leading to anomalous mesoscopic features at domain boundaries. The mesostructure of a domain wall is studied experimentally using X-ray diffraction, and interpreted theoretically using Ginzburg±Landau theory. One important consequence of twin mesostructures is their modi®ed transport properties relative to the bulk. Domain wall motion also provides a mechanism for superelastic behaviour in ferroelastics. At surfaces, the relaxations that occur can be described in terms of order parameters and Landau theory. This leads to an exponential pro®le of surface relaxations. This in turn leads to an exponential interaction energy between surfaces, which can, if large enough, destabilize symmetrical morphologies in favour of a platelet morphology. Surface relaxations may also affect the behaviour of twin walls as they intersect surfaces, since the surface relaxation may lead to an incompatibility of the two domains at the surface, generating large strains at the relaxation. Landau theory may also be extended to describe the kinetics of phase transitions. Time-dependent Landau theory may be used to describe the kinetics of order±disorder phase transitions in which the order parameter is homogeneous. However, the time-dependent Landau theory equations also have microstructural solutions, explaining the formation of microstructures such as tweed.

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“…PZ has a first-order transition from cubic (paraelectric, Pm 3m) to orthorhombic (antiferroelectric, Pbam) at *500 K, sometimes with and sometimes without a small intermediate stability field of a few degrees for the rhombohedral (ferroelectric, R3m) structure [34][35][36][37]. The Pbam structure is restricted to low PT and low PFN contents (i.e.…”

Section: Pz-pfnmentioning

confidence: 99%

Elastic and anelastic relaxation behaviour of perovskite multiferroics I: PbZr0.53Ti0.47O3 (PZT)–PbFe0.5Nb0.5O3 (PFN)

et al. 2016

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Perovskites in the ternary system PbTiO 3 (PT)-PbZrO 3 (PZ)-Pb(Fe 0.5 Nb 0.5 )O 3 (PFN) have attracted close interest because they can display simultaneous ferroelectric, magnetic and ferroelastic properties. Those with the most sensitive response to external fields are likely to have compositions near the morphotropic phase boundary (MPB) which lies close to the binary join Pb(Zr 0.53 Ti 0.47 )O 3 (PZT)-PFN. In the present study, the strength and dynamics of strain coupling behaviour which accompanies the development of ferroelectricity and (anti)ferromagnetism in ceramic PZT-PFN samples have been investigated by resonant ultrasound spectroscopy. Elastic softening ahead of the cubic-tetragonal transition does not fit with models based on dispersion of the soft mode or relaxor characteristics but is attributed, instead, to coupling between acoustic modes and a central peak mode from correlated relaxations and/or microstructure dynamics. Softening of the shear modulus through the transition by up to *50 % fits with the expected pattern for linear/quadratic strain/order parameter coupling at an improper ferroelastic transition and close to tricritical evolution for the order parameter. Superattenuation of acoustic resonances in a temperature interval of *100 K below the transition point is indicative of mobile ferroelastic twin walls. By way of contrast, the first-order tetragonalmonoclinic transition involves only a small change in the shear modulus and is not accompanied by significant changes in acoustic dissipation. The dominant Address correspondence to E-mail: mc43@esc.cam.ac.uk DOI 10.1007/s10853-016-0280-2 J Mater Sci (2016) 51:10727-10760 feature of the elastic and anelastic properties at low temperatures is a concaveup variation of the shear modulus and relatively high loss down to the lowest temperature, which appears to be the signature of materials with substantial local strain heterogeneity and a spectrum of strain relaxation times. No evidence of magnetoelastic coupling has been found, in spite of the samples displaying ferromagnetism below *550 K and possible spin glass ordering below *50 K. For the important multiferroic perovskite ceramics with compositions close to the MPB of ternary PT-PZ-PFN, there must be some focus in future on the role of strain heterogeneity.

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Crystal Structure and Order Parameters in the Phase Transition of Antiferroelectric PbZrO₃

Cited by 60 publications

References 31 publications

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

Ferroelastic phase transitions: structure and microstructure

Elastic and anelastic relaxation behaviour of perovskite multiferroics I: PbZr0.53Ti0.47O3 (PZT)–PbFe0.5Nb0.5O3 (PFN)

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Crystal Structure and Order Parameters in the Phase Transition of Antiferroelectric PbZrO3

Cited by 60 publications

References 31 publications

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO3

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO3

Ferroelastic phase transitions: structure and microstructure

Elastic and anelastic relaxation behaviour of perovskite multiferroics I: PbZr0.53Ti0.47O3 (PZT)–PbFe0.5Nb0.5O3 (PFN)

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Crystal Structure and Order Parameters in the Phase Transition of Antiferroelectric PbZrO₃

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃