Phase Diagram of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Pb</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mi>Zr</mml:mi><mml:mo>,</mml:mo><mml:mi>Ti</mml:mi><mml:mo stretchy="false">)</mml:mo><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>Solid Solutions from First Principles

Kornev, Igor; Bellaïche, L.; Janolin, Pierre‐Eymeric; Dkhil, Brahim; Suard, Emmanuelle

doi:10.1103/physrevlett.97.157601

Cited by 203 publications

(216 citation statements)

References 27 publications

(45 reference statements)

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“…This phase boundary extrapolates to the location of the MPB at *160 K, *50 % PT [38,44,49], though extrapolation to *0 K at *50 % PT has also been shown in some phase diagrams [50,51]. Diffraction and dielectric evidence for a tilting transition at *210 K in Pb(Zr 0.52 Ti 0.48 )O 3 [52,53] is consistent with the topology given by Cordero et al [44] and calculated from first principles by Kornev et al [54]. Away from the MPB, the change in space group is R3m-R3c, for which second-order character is allowed.…”

Section: Ternary Compositionssupporting

confidence: 74%

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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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Section: Ternary Compositionssupporting

confidence: 74%

“…In this context, it is interesting to note the close similarity between order parameter evolution for Pb(Zr 0.52 Ti 0.48 )O 3 indicated by the strain analysis in Appendix Fig. 10b and the evolution of two separate order parameters calculated from first principles by Kornev et al [54].…”

Section: Multiple Instabilitiesmentioning

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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“…Another source of difference between experiment and theory could arise from the difficulties in measurements i.e., nonhydrostatic conditions, quality of samples, etc. For example, the high-pressure phase diagram of BiFeO 3 or PbZr 1-x Ti x O 3 is still unclear despite numerous experimental and theoretical studies [30][31][32][33]. In case of BiGaO 3 , there is only one experimental report so far [10].…”

Section: Resultsmentioning

confidence: 99%

Electronic structure, ferroelectric properties, and phase stability of BiGaO3 under high pressure from first principles

Kaczkowski

2016

J Mater Sci

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High-pressure behavior of BiGaO 3 has been investigated from 0 to 20 GPa using density functional theory. It is found that BiGaO 3 undergoes a pressure-induced first-order phase transition from pyroxene (Pcca) to monoclinic (Cm) at 3.5 GPa, and then to rhombohedral (R3c) at 5.2 GPa, and finally to orthorhombic (Pnma) structure at 7.4 GPa. The first phase transition (Pcca ? Cm) agrees well with the experimental results. At 5.2 GPa the possible coexistence of three ferroelectric phases, i.e., monoclinic Cm, tetragonal P4mm, and rhombohedral R3c has been predicted. The calculated values of spontaneous polarization for these phases are of 124.87, 123.48, 88.75 lC/cm 2 for Cm, P4mm, and R3c, respectively.

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“…The direction of ω i indicates the axis about which the octahedron rotates, while its magnitude gives the rotation angle. 24 We also adopt the following definitions: (i) m Ri is the magnetic dipole associated to the R cation at the 5-atom cell i, using the convention that the R and M cations of our RMO 3 structure are, respectively, at the center and corners of the 5-atom perovskite cell. (ii) The M-site i can be reached from the R-site i by a translation of −a lat /2(x ′ +y ′ +z ′ ), where a lat is the lattice constant of the 5-atom cubic cell.…”

Section: Resultsmentioning

confidence: 99%

Origin of the magnetization and compensation temperature in rare-earth orthoferrites and orthochromates

et al. 2016

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We consider orthoferrite and orthochromite perovskites with the formula RMO3, where R is a lanthanide and M is Fe or Cr. We identify an atomistic interaction that couples the magnetic moments of the R and M cations with the oxygen octahedral rotations characterizing these crystals. We show that this interaction results in an effective magnetic field acting on the R atoms, which in turn explains several intriguing features of these compounds, such as the existence (or absence) of a net magnetization associated to the R sublattice, its crystallographic direction, etc. Further, considered together with the couplings described by Bellaiche et al. [J. Phys.: Condens. Matt. 24, 312201 (2012)], this interaction explains why some RMO3 compounds display a compensation temperature at which the magnetization cancels and changes sign, while others do not.

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Phase Diagram ofPb(Zr,Ti)O3Solid Solutions from First Principles

Cited by 203 publications

References 27 publications

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

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

Electronic structure, ferroelectric properties, and phase stability of BiGaO3 under high pressure from first principles

Origin of the magnetization and compensation temperature in rare-earth orthoferrites and orthochromates

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