Interplay between<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>A</mml:mi></mml:math>-site and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>B</mml:mi></mml:math>-site driven instabilities in perovskites

Ghita, Monica; Fornari, Marco; Singh, David J.; Halilov, S. V.

doi:10.1103/physrevb.72.054114

Cited by 95 publications

(63 citation statements)

References 40 publications

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“…We stress that these calculations are not meant to create an accurate representation of the actual energy landscape as the structure is distorted. Rather, similar to the study of ionic displacement in the work of Ghita et al, 45 the energy landscapes sample the energy response to the off-centering displacement of the cations. The cell is kept as an ideal cubic to isolate this energy response without influence from changes in the Bravais lattice.…”

Section: High-throughput Methodology and Screening Criteriamentioning

confidence: 99%

“…The volume-optimized ground state energy in Pm3m symmetry is denoted E cub 0 . Our second screening criterion is based on the work by Ghita et al 45 They used DFT calculations to study the interplay between the A-and B-site displacements in the perovskite structure. They specifically stressed that the MPB could be identified from the energy differences between different distortions of the ideal perovskite structure.…”

Section: High-throughput Methodology and Screening Criteriamentioning

confidence: 99%

“…32,[38][39][40][41][42][43][44][45] We have developed a high-throughput framework that automatizes the preparation of large batches of calculations for compositions on perovskite form. The calculations are executed on a Beowulf-type cluster.…”

Section: High-throughput Methodology and Screening Criteriamentioning

confidence: 99%

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Screening for high-performance piezoelectrics using high-throughput density functional theory

et al. 2011

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We present a large-scale density functional theory (DFT) investigation of the ABO 3 chemical space in the perovskite crystal structure, with the aim of identifying those that are relevant for forming piezoelectric materials. Screening criteria on the DFT results are used to select 49 compositions, which can be seen as the fundamental building blocks from which to create alloys with potentially good piezoelectric performance. This screening finds all the alloy end points used in three well-known high-performance piezoelectrics. The energy differences between different structural distortions, deformation, coupling between the displacement of the A and B sites, spontaneous polarization, Born effective charges, and stability is analyzed in each composition. We discuss the features that cause the high piezoelectric performance of the well-known piezoelectric lead zirconate titanate (PZT), and investigate to what extent these features occur in other compositions. We demonstrate how our results can be useful in the design of isovalent alloys with high piezoelectric performance.

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Section: High-throughput Methodology and Screening Criteriamentioning

confidence: 99%

Section: High-throughput Methodology and Screening Criteriamentioning

confidence: 99%

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Screening for high-performance piezoelectrics using high-throughput density functional theory

et al. 2011

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“…In other words, while the Pb-O hybridization results in strong lattice distortions that are associated with large polarization [16], these displacements -and thus the polarization -cannot be substantially enlarged by applying additional strain. The less polar BaTiO 3 , on the other hand, is much more sensitive to strain, with the largest changes occurring for the A-site (Ba) and O e ions that have the smallest out-of-plane displacements in the unstrained configuration, typical of B-site driven ferroelectrics [25]. We can thus tie our experimental observations directly to the magnitude of ferroelectric ion off-centering, without excluding, however, a possible additional contribution of stereochemically active lone pairs in these Pb-based perovskites to the suppressed dependence of polarization on epitaxial strain, similar to observations reported for BiFeO 3 [7].…”

Section: In Addition To the Changes Of Film Tetragonality And Polarizmentioning

confidence: 99%

Suppressed Dependence of Polarization on Epitaxial Strain in Highly Polar Ferroelectrics

et al. 2007

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A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr 0.2 Ti 0.8 O 3 (PZT) thin films is reported. A comparison of the properties of relaxed (tetragonality c/a ≈ 1.05) and highly-strained (c/a ≈ 1.09) epitaxial films shows that polarization, while being amongst the highest reported for PZT or PbTiO 3 in either film or bulk forms (P r ≈ 82 μC/cm 2 ), is almost independent of the epitaxial strain. We attribute this behavior to a suppressed sensitivity of the A-site cations to epitaxial strain in these Pb-based perovskites, where the ferroelectric displacements are already large, contrary to the case of less polar perovskites, such as BaTiO 3 . In the latter case, the A-site cation (Ba) and equatorial oxygen displacements can lead to substantial polarization increases.Epitaxial strain, induced in thin films due to lattice mismatch between the material and the substrate, results in enhanced properties and device performance for many materials. Examples include a higher operation speed and lower power consumption in strain-engineered semiconductor-based devices [1] and a large enhancement of ferroelectric and dielectric responses in certain complex oxide perovskites [2][3][4][5][6]. Therefore, epitaxial strain is recognized as a useful tool to influence materials properties and it is tempting to assume that such strong sensitivity to epitaxial strain is common to all perovskite compounds.However, recent computational studies suggest that this is not universally true [7], while an experimental confirmation of such nonuniversality is a formidable task due to limitations explained below. Moreover, the fundamental mechanisms responsible for the coupling between epitaxial strain and ferroelectric polarization in thin films are not yet fully understood, although it is quite clear that they should be manifested most profoundly in coherently grown thin films. In such films misfit dislocation formation is energetically and/or kinetically prohibited and therefore reduction of the polarization by pinning of dipoles by defects is unlikely. This is, however, true only for films with thicknesses below a certain critical value (t c ), above which the strain relaxation via defect formation occurs. This thickness depends on the lattice mismatch between the film and the substrate [8,9]: for example, in BaTiO 3 on SrTiO 3 (in-plane mismatch of 2.4%) a t c ≈ 2-4 nm has been experimentally determined [10,11]. But at such small film thicknesses polarization measurements are hindered by high tunnelling and/or leakage currents. A strong influence of depolarization fields, originating from the incomplete screening of polarization [12], and a reduction of atomic displacements in the vicinity of interfaces [13] may also mask the intrinsic effects. Therefore, a careful characterization of strain effects is most reliably achieved in a system with a fairly small lattice mismatch with the substrate and, consequently, large t c (e.g., several tens of nanometr...

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“…Rather, some works have suggested that the coupling of the ferroelectric phase to the strain is stronger for the tetragonal symmetry than for the rhombohedral one and favors the stabilization of the ferroelectric phase. 17,25,38 C. Structural properties: Short-range order structure Figure 4 shows the Ti K-edge XANES spectra of PLT30 sample as function of temperature. It is well known that the physical origin of the pre-edge feature, labeled A on Fig.…”

Section: A Dielectric Propertiesmentioning

confidence: 99%

Spontaneous long and short-range ferroelectric ordering in Pb0.55La0.30TiO3 ceramics

Mastelaro

Mascarenhas

Neves

et al. 2010

Journal of Applied Physics

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Bismuth-induced ferroelectric relaxor behavior in paraelectric LaAlO3 J. Appl. Phys. 110, 094107 (2011) Weak-relaxor behaviour in Bi/Yb-doped KNbO3 ceramics Appl. Phys. Lett. 99, 192901 (2011) The effects of polarization dynamics and domain switching energies on field induced phase transformations of perovskite ferroelectrics Appl. Phys. Lett. 99, 162903 (2011) Electrocaloric effect in relaxor ferroelectrics J. Appl. Phys. 110, 074113 (2011) On the phase identity and its thermal evolution of lead free (Bi1/2Na1/2)TiO3-6mol% BaTiO3 J. Appl. Phys. 110, 074106 (2011) Additional information on J. Appl. Phys. In this work, we investigated the temperature dependence of short and long-range ferroelectric ordering in Pb 0.55 La 0.30 TiO 3 relaxor composition. High-resolution x-ray powder diffraction measurements revealed a clear spontaneous macroscopic cubic-to-tetragonal phase transition in the PLT relaxor sample at ϳ60 K below the maximum of the dielectric constant peak ͑T m ͒. Indeed, the x-ray diffraction ͑XRD͒ data showed that at 300 K ͑above T m but below the Burns temperature, T B ͒ the long-range order structure corresponds to a macroscopic cubic symmetry, space group number 221 ͑Pm-3m͒, whereas the data collected at 20 K revealed a macroscopic tetragonal symmetry, space group number 99 ͑P4mm͒ with c / a = 1.0078, that is comparable to that of a normal ferroelectric. These results show that for samples with tetragonal composition, the long-range ferroelectric order may be recovered spontaneously at cryogenics temperatures, in contrast to ferroelectric samples with rhombohedral symmetry. On the other hand, x-ray absorption spectroscopy investigations intriguingly revealed the existence of local tetragonal disorder around Ti atoms for temperatures far below T m and above T B , for which the sample presents macroscopic tetragonal and cubic symmetries, respectively.

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Interplay betweenA-site andB-site driven instabilities in perovskites

Cited by 95 publications

References 40 publications

Screening for high-performance piezoelectrics using high-throughput density functional theory

Screening for high-performance piezoelectrics using high-throughput density functional theory

Suppressed Dependence of Polarization on Epitaxial Strain in Highly Polar Ferroelectrics

Spontaneous long and short-range ferroelectric ordering in Pb0.55La0.30TiO3 ceramics

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