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See detailMultifunctional Properties of Polyvinylidene-Fluoride-Based Materials: From Energy Harvesting to Energy Storage
Fricaudet, Matthieu; Ziberna, Katarina; Salmanov, Samir et al

in ACS Applied Electronic Materials (2022), 4(11), 54295436

Organic ferroelectrics are increasingly important due to their complementary properties to classical, inorganic ferroelectrics. Flexibility, chemical resistance, scalability, high breakdown fields, and ... [more ▼]

Organic ferroelectrics are increasingly important due to their complementary properties to classical, inorganic ferroelectrics. Flexibility, chemical resistance, scalability, high breakdown fields, and biocompatibility are attractive for many applications like energy harvesting and storage. The most known energy harvesting methods are piezoelectric, pyroelectric, and triboelectric. Here, we apply the well-established material's figures of merit to five polyvinylidene-fluoride-based compositions ranging from ferroelectric to relaxor-like behavior to emphasize the importance of several key material parameters contributing to the maximal power output of energy harvesting devices. Afterward, we discuss the possibility of the same functional material storing the output energy for the development of scalable multifunctional devices. [less ▲]

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See detailStability of the tetragonal phase of BaZrO3 under high pressure
Toulouse, Constance UL; Amoroso, Danila; Oliva, Robert et al

in PHYSICAL REVIEW B (2022), 106(6), 064105-10

In this paper, we revisit the high pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy and x-ray diffraction under high pressure. We confirm experimentally the ... [more ▼]

In this paper, we revisit the high pressure behavior of BaZrO3 by a combination of first-principle calculations, Raman spectroscopy and x-ray diffraction under high pressure. We confirm experimentally the cubic-to -tetragonal transition at 10 GPa and find no evidence for any other phase transition up to 45 GPa, the highest pressures investigated, at variance with past reports. We reinvestigate phase stability with density functional theory considering not only the known tetragonal (I4/mcm) phase but also other potential antiferrodistortive candidates. This shows that the tetragonal phase becomes progressively more stable upon increasing pressure as compared to phases with more complex tilt systems. The possibility for a second transition to another tilted phase at higher pressures, and in particular to the very common orthorhombic Pnma structure, is therefore ruled out. [less ▲]

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See detailMagnetostructural coupling in RFeO3 (R = Nd, Tb, Eu and Gd)
Vilarinho, R.; Weber, M. C.; Guennou, Mael UL et al

in SCIENTIFIC REPORTS (2022), 12(1), 9697-14

We investigate the interplay of magnetization and lattice vibrations in rare-earth orthoferrites RFeO3, with a specific focus on non-symmetry-breaking anomalies. To do so, we study the magnetization ... [more ▼]

We investigate the interplay of magnetization and lattice vibrations in rare-earth orthoferrites RFeO3, with a specific focus on non-symmetry-breaking anomalies. To do so, we study the magnetization, magnon excitations and lattice dynamics as a function of temperature in NdFeO3, TbFeO3, EuFeO3 and GdFeO3. The magnetization shows distinct temperature anomalous behavior for all investigated rare-earth orthoferrites, even in the compounds with no phase transitions occurring at those temperatures. Through spin-phonon coupling, these magnetic changes are mirrored by the FeO6 rotation mode for all the studied RFeO3, revealing a common magnetostructural effect associated with the octahedra rotations. The R3+ oscillation modes evidence a Fe3+/R3+ spins cross-talk for the NdFeO3 and TbFeO3 cases. Our work sheds light into the common magnetostructural coupling in rare-earth orthoferrites, and the important role of magnetic anisotropy and spin-orbit coupling strength of the R-Fe interactions on the spin-reorientation transition at high temperatures. [less ▲]

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See detailEmerging spin-phonon coupling through cross-talk of two magnetic sublattices
Weber, Mads C.; Guennou, Mael UL; Evans, Donald M. et al

in NATURE COMMUNICATIONS (2022), 13(1), 443-7

Typically, magnetic phenomena result from the spontaneous order of the sublattices. Here, the cross-talk of two magnetic ions gives rise to an intrinsic, yet non-spontaneous ordering and manifests as ... [more ▼]

Typically, magnetic phenomena result from the spontaneous order of the sublattices. Here, the cross-talk of two magnetic ions gives rise to an intrinsic, yet non-spontaneous ordering and manifests as emergent strong spin-phonon coupling in SmFeO3. Many material properties such as superconductivity, magnetoresistance or magnetoelectricity emerge from the non-linear interactions of spins and lattice/phonons. Hence, an in-depth understanding of spin-phonon coupling is at the heart of these properties. While most examples deal with one magnetic lattice only, the simultaneous presence of multiple magnetic orderings yield potentially unknown properties. We demonstrate a strong spin-phonon coupling in SmFeO3 that emerges from the interaction of both, iron and samarium spins. We probe this coupling as a remarkably large shift of phonon frequencies and the appearance of new phonons. The spin-phonon coupling is absent for the magnetic ordering of iron alone but emerges with the additional ordering of the samarium spins. Intriguingly, this ordering is not spontaneous but induced by the iron magnetism. Our findings show an emergent phenomenon from the non-linear interaction by multiple orders, which do not need to occur spontaneously. This allows for a conceptually different approach in the search for yet unknown properties. [less ▲]

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See detailPatterning enhanced tetragonality in BiFeO3 thin films with effective negative pressure by helium implantation
Toulouse, Constance UL; Fischer, Johanna; Farokhipoor, Saeedeh et al

in Physical Review Materials (2021), 5(2), 024404

Helium implantation in epitaxial thin films is a way to control the out-of-plane deformation independently from the in-plane strain controlled by epitaxy. In particular, implantation by means of a helium ... [more ▼]

Helium implantation in epitaxial thin films is a way to control the out-of-plane deformation independently from the in-plane strain controlled by epitaxy. In particular, implantation by means of a helium microscope allows for local implantation and patterning down to the nanometer resolution, which is of interest for device applications. We present here a study of bismuth ferrite (BiFeO3) films where strain was patterned locally by helium implantation. Our combined Raman, x-ray diffraction, and transmission electron microscopy (TEM) study shows that the implantation causes an elongation of the BiFeO3 unit cell and ultimately a transition towards the so-called supertetragonal polymorph via states with mixed phases. In addition, TEM reveals the onset of amorphization at a threshold dose that does not seem to impede the overall increase in tetragonality. The phase transition from the R-like to T-like BiFeO3 appears as first-order in character, with regions of phase coexistence and abrupt changes in lattice parameters. [less ▲]

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See detailCrossover between distinct symmetries in solid solutions of rare earth nickelates
Fowlie, Jennifer; Mundet, Bernat; Toulouse, Constance UL et al

in APL MATERIALS (2021), 9(8),

A strong coupling of the lattice to functional properties is observed in many transition metal oxide systems, such as the ABO(3) perovskites. In the quest for tailor-made materials, it is essential to be ... [more ▼]

A strong coupling of the lattice to functional properties is observed in many transition metal oxide systems, such as the ABO(3) perovskites. In the quest for tailor-made materials, it is essential to be able to control the structural properties of the compound(s) of interest. Here thin film solid solutions that combine NdNiO3 and LaNiO3, two materials with the perovskite structure but distinct space groups, are analyzed. Raman spectroscopy and scanning transmission electron microscopy are combined in a synergistic approach to fully determine the mechanism of the structural crossover with chemical composition. It is found that the symmetry transition is achieved by phase coexistence in a way that depends on the substrate selected. These results carry implications for analog-tuning of physical properties in future functional materials based on these compounds. [less ▲]

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See detailDomain-wall engineering and topological defects in ferroelectric and ferroelastic materials
Nataf, G. F.; Guennou, Mael UL; Gregg, J. M. et al

in Nature Reviews. Physics (2020), 2(11), 634-648

Ferroelectric and ferroelastic domain walls are 2D topological defects with thicknesses approaching the unit cell level. When this spatial confinement is combined with observations of emergent functional ... [more ▼]

Ferroelectric and ferroelastic domain walls are 2D topological defects with thicknesses approaching the unit cell level. When this spatial confinement is combined with observations of emergent functional properties, such as polarity in non-polar systems or electrical conductivity in otherwise insulating materials, it becomes clear that domain walls represent new and exciting objects in matter. In this Review, we discuss the exotic polarization profiles that can arise at domain walls with multiple order parameters and the different mechanisms that lead to domain-wall polarity in non-polar ferroelastic materials. The emergence of energetically degenerate variants of the domain walls themselves suggests the existence of interesting quasi-1D topological defects within such walls. We also provide an overview of the general notions that have been postulated as fundamental mechanisms responsible for domain-wall conduction in ferroelectrics. We then discuss the prospect of combining domain walls with transition regions observed at phase boundaries, homo- and heterointerfaces, and other quasi-2D objects, enabling emergent properties beyond those available in today's topological systems. Ferroelectric and ferroelastic domain walls are 2D topological defects with thicknesses approaching the unit cell level and emergent functional properties. This Review discusses the exotic polarization profiles that arise at domain walls and the fundamental mechanisms responsible for domain-wall conduction. [less ▲]

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See detailVibrational properties of LaNiO3 films in the ultrathin regime
Schober, Alexander; Fowlie, Jennifer; Guennou, Mael UL et al

in APL MATERIALS (2020), 8(6),

Collective rotations and tilts of oxygen polyhedra play a crucial role in the physical properties of complex oxides such as magnetism and conductivity. Such rotations can be tuned by preparing thin films ... [more ▼]

Collective rotations and tilts of oxygen polyhedra play a crucial role in the physical properties of complex oxides such as magnetism and conductivity. Such rotations can be tuned by preparing thin films in which dimensionality, strain, and interface effects come into play. However, little is known of the tilt and rotational distortions in films a few unit cells thick including the question of if coherent tilt patterns survive at all in this ultrathin limit. Here, a series of films of perovskite LaNiO3 is studied and it is shown that the phonon mode related to oxygen octahedral tilts can be followed by Raman spectroscopy down to a film thickness of three pseudocubic perovskite unit cells (similar to 1.2 nm). To push the limits of resolution to the ultrathin regime, a statistical analysis method is introduced to separate the Raman signals of the film and substrate. Most interestingly, these analyses reveal a pronounced hardening of the tilt vibrational mode in the thinnest films. A comparison between the experimental results, first principles simulations of the atomic structure, and the standing wave model, which accounts for size effects on the phononic properties, reveals that in the ultrathin regime, the Raman spectra are a hybrid entity of both the bulk and surface phononic behavior. These results showcase Raman spectroscopy as a powerful tool to probe the behavior of perovskite films down to the ultrathin limit. [less ▲]

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See detailIn memory of Ihor Stasyuk
Kreisel, Jens UL; Roleder, Krystian

in Phase Transitions (2020), 93(10-11), 945-945

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See detailRole of the ferroelastic strain in the optical absorption of BiVO4
Hill, Christina; Weber, Mads C.; Lehmann, Jannis et al

in APL MATERIALS (2020), 8(8),

Bismuth vanadate (BiVO4) has recently been under focus for its potential use in photocatalysis thanks to its well-suited absorption edge in the visible light range. Here, we characterize the optical ... [more ▼]

Bismuth vanadate (BiVO4) has recently been under focus for its potential use in photocatalysis thanks to its well-suited absorption edge in the visible light range. Here, we characterize the optical absorption of a BiVO4 single crystal as a function of temperature and polarization direction by reflectance and transmittance spectroscopy. The optical bandgap is found to be very sensitive to the temperature, and to the tetragonal-to-monoclinic ferroelastic transition at 523 K. The anisotropy, as measured by the difference in the absorption edge for the light polarized parallel and perpendicular to the principal axis, is reduced from 0.2 eV in the high-temperature tetragonal phase to 0.1 eV at ambient temperature. We show that this evolution is dominantly controlled by the ferroelastic shear strain. These findings provide a route for further optimization of bismuth vanadate-based light absorbers in photocatalytic devices. [less ▲]

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See detailLattice dynamics and Raman spectrum of BaZrO3 single crystals
Toulouse, Constance UL; Amoroso, Danila; Xin, Cong et al

in Physical Review. B (2019), 100

BaZrO3 is a perovskite that remains in the simple cubic phase at all temperatures, hence with no first-order Raman-active phonon mode allowed by symmetry. Yet, it exhibits an intense Raman spectrum with ... [more ▼]

BaZrO3 is a perovskite that remains in the simple cubic phase at all temperatures, hence with no first-order Raman-active phonon mode allowed by symmetry. Yet, it exhibits an intense Raman spectrum with sharp and well-defined features. Here, we report the evolution of the Raman spectrum of BaZrO3 single crystals in a broad temperature range (4-1200 K) and discuss its origin with the support of detailed first-principle calculations of the lattice dynamics. Phonon calculations are performed not only for the cubic phase of BaZrO3, but also for the low-symmetry phases with octahedra tilts that have been suspected to exist at the nanoscale. We show that the Raman spectrum shows no direct evidence for these nanodomains, but can instead be explained by classical second-order Raman scattering. We provide an assignment of the dominant features to phonon mode combinations. In particular, we show that the high frequency range of the spectrum is dominated by overtones and shows an image of the phonon density of states corresponding to the stretching modes of the oxygen octahedra. [less ▲]

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See detailAccelerated Ionic Motion in Amorphous Memristor Oxides for Nonvolatile Memories and Neuromorphic Computing
Schmitt, Rafael; Kubicek, Markus; Sediva, Eva et al

in ADVANCED FUNCTIONAL MATERIALS (2019), 29(5),

Memristive devices based on mixed ionic-electronic resistive switches have an enormous potential to replace today's transistor-based memories and Von Neumann computing architectures thanks to their ... [more ▼]

Memristive devices based on mixed ionic-electronic resistive switches have an enormous potential to replace today's transistor-based memories and Von Neumann computing architectures thanks to their ability for nonvolatile information storage and neuromorphic computing. It still remains unclear however how ionic carriers are propagated in amorphous oxide films at high local electric fields. By using memristive model devices based on LaFeO3 with either amorphous or epitaxial nanostructures, we engineer the structural local bonding units and increase the oxygen-ionic diffusion coefficient by one order of magnitude for the amorphous oxide, affecting the resistive switching operation. We show that only devices based on amorphous LaFeO3 films reveal memristive behavior due to their increased oxygen vacancy concentration. We achieved stable resistive switching with switching times down to microseconds and confirm that it is predominantly the oxygen-ionic diffusion character and not electronic defect state changes that modulate the resistive switching device response. Ultimately, these results show that the local arrangement of structural bonding units in amorphous perovskite films at room temperature can be used to largely tune the oxygen vacancy (defect) kinetics for resistive switches (memristors) that are both theoretically challenging to predict and promising for future memory and neuromorphic computing applications. [less ▲]

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See detailSingle crystal growth of BaZrO3 from the melt at 2700 degrees C using optical floating zone technique and growth prospects from BaB2O4 flux at 1350 degrees C
Xin, Cong; Veber, Philippe; Guennou, Mael UL et al

in CRYSTENGCOMM (2019), 21(3), 502-512

We report the growth of BaZrO3 single crystals by the optical floating zone technique and the investigation on its flux growth using BaB2O4 as a solvent. 6 mm long colorless and transparent single ... [more ▼]

We report the growth of BaZrO3 single crystals by the optical floating zone technique and the investigation on its flux growth using BaB2O4 as a solvent. 6 mm long colorless and transparent single crystals were obtained with a mirror furnace without the need for post-treatment annealing. Its properties are determined and compared with those of two commercial crystals grown by the tri-arc Czochralski method. The chemical composition was investigated using glow discharge mass spectrometry (GDMS) and secondary ion mass spectrometry (SIMS), which indicate minor impurities of Sr, Hf, Ca and Ti, with maximal concentrations for Sr and Hf in the range of 0.3-0.5 at. The optical band gap determined by UV-visible spectroscopy is found to be similar to 4.8 eV and indicates the high quality of the BaZrO3 crystals grown by the optical floating zone technique. Raman spectroscopy at ambient conditions and at low temperatures down to 4.2 K reveals a relatively sharp second-order spectrum and does not reveal any structural phase transition. Prospective high-temperature solution growth using BaB2O4 self-flux was investigated and led to 150-200 mu m BaZrO3 crystals. This solvent opens the way to grow BaZrO3 at half its melting point by the flux method. [less ▲]

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See detailOptical spectroscopy on the photo-response in multiferroic BiFeO3 at high pressure
Meggle, F.; Ebad-Allah, J.; Kreisel, Jens UL et al

in JOURNAL OF APPLIED PHYSICS (2019), 126(16),

The pressure dependence of light-induced effects in single-crystalline BiFeO3 is studied by optical spectroscopy. At low pressures, we observe three light-induced absorption features with energies just ... [more ▼]

The pressure dependence of light-induced effects in single-crystalline BiFeO3 is studied by optical spectroscopy. At low pressures, we observe three light-induced absorption features with energies just below the two crystal-field excitations and the absorption onset, respectively. These absorption features were previously ascribed to excitons, possibly connected with the ultrafast photostriction effect in BiFeO3. The pressure-induced redshift of the absorption features follows the pressure dependence of the corresponding crystal-field excitations and absorption onset, suggesting the link between them. Above the structural phase transition at P-c1 approximate to 3.5 GPa, the three absorption features disappear, suggesting their connection to the polar phase in BiFeO3. The pressure-induced disappearance of the photoinduced features is irreversible upon pressure release. Published under license by AIP Publishing. [less ▲]

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See detailCrossover in the pressure evolution of elementary distortions in RFeO3 perovskites and its impact on their phase transition
Vilarinho, Rui; Bouvier, Pierre; Guennou, Mael UL et al

in Physical Review. B (2019), 99

This work reports on the pressure dependence of the octahedral tilts and mean Fe-O bond lengths in RFeO3 (R = Nd, Sm, Eu, Gd, Tb, and Dy), determined through synchrotron x-ray diffraction and Raman ... [more ▼]

This work reports on the pressure dependence of the octahedral tilts and mean Fe-O bond lengths in RFeO3 (R = Nd, Sm, Eu, Gd, Tb, and Dy), determined through synchrotron x-ray diffraction and Raman scattering, and their role on the pressure-induced phase transition displayed by all of these compounds. For larger rare-earth cations (Nd-Sm), both anti- and in-phase octahedral tilting decrease as pressure increases, whereas the reverse behavior is observed for smaller ones (Gd-Dy). EuFeO3 stands at the borderline, with nearly pressure-independent tilt angles. For the compounds where the tilts increase with pressure, the FeO6 octahedra are compressed at lower rates than for those ones exhibiting opposite pressure tilt dependence. The crossover between the two opposite pressure behaviors is discussed in relation to the general rules proposed from different theoretical approaches. The similarity of the pressure-induced isostructural insulator-to-metal phase transition, observed in the whole series, points out that the tilts play a minor role in its driving mechanisms. A clear relationship between octahedral compressibility and critical pressure is ascertained. [less ▲]

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See detailTemperature-dependent photo-response in multiferroic BiFeO3 revealed by transmission measurements
Meggle, F.; Viret, M.; Kreisel, Jens UL et al

in JOURNAL OF APPLIED PHYSICS (2019), 125(11),

We studied the light-induced effects in BiFeO3 single crystals as a function of temperature by means of optical spectroscopy. Here, we report the observation of several light-induced absorption features ... [more ▼]

We studied the light-induced effects in BiFeO3 single crystals as a function of temperature by means of optical spectroscopy. Here, we report the observation of several light-induced absorption features which are discussed in terms of the photostriction effect and are interpreted in terms of excitons. The temperature dependence of their energy position suggests a possible coupling between the excitons and the lattice vibrations. Moreover, there are hints for anomalies in the temperature evolution of the excitonic features, which might be related to the temperature-induced magnetic phase transitions in BiFeO3. Our findings suggest a coupling between light-induced excitons and the lattice and spin degrees of freedom, which might be relevant for the observed ultrafast photostriction effect in multiferroic BiFeO3. Published under license by AIP Publishing. [less ▲]

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See detailIncreasing bulk photovoltaic current by strain tuning
Nadupalli, Shankari; Kreisel, Jens UL; Granzow, Torsten

in Science Advances (2019), 5(3),

Photovoltaic phenomena are widely exploited not only for primary energy generation but also in photocatalytic, photoelectrochemistry, or optoelectronic applications. In contrast to the interface-based ... [more ▼]

Photovoltaic phenomena are widely exploited not only for primary energy generation but also in photocatalytic, photoelectrochemistry, or optoelectronic applications. In contrast to the interface-based photovoltaic effect of semiconductors, the anomalous or bulk photovoltaic effect in ferroelectrics is not bound by the Shockley-Queisser limit and, thus, can potentially reach high efficiencies. Here, we observe in the example of an Fe-doped LiNbO3 bulk single crystal the existence of a purely intrinsic ``piezophotovoltaic'' effect that leads to a linear increase in photovoltaic current density. The increase reaches 75 under a low uniaxial compressive stress of 10 MPa, corresponding to a strain of only 0.005\%. The physical origin and symmetry properties of the effect are investigated, and its potential for strain-tuned efficiency increase in nonconventional photovoltaic materials is presented. [less ▲]

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See detailRare-earth nickelates RNiO3: thin films and heterostructures
Catalano, S.; Gibert, M.; Fowlie, J. et al

in REPORTS ON PROGRESS IN PHYSICS (2018), 81(4),

This review stands in the larger framework of functional materials by focussing on heterostructures of rare-earth nickelates, described by the La, Pr, Nd Sm,., Lu. Nickelates are characterized by a rich ... [more ▼]

This review stands in the larger framework of functional materials by focussing on heterostructures of rare-earth nickelates, described by the La, Pr, Nd Sm,., Lu. Nickelates are characterized by a rich phase diagram of structural and physical properties and serve as a benchmark for the physics of phase transitions in correlated oxides where electron-lattice coupling plays a key role. Much of the recent interest in nickelates concerns heterostructures, that is single layers of thin film multilayers or superlattices, with the general objective of modulating their physical properties through strain control, confinement or interface effects. We will discuss the extensive studies on nickelate heterostructures as well as outline different approaches to tuning and controlling their physical properties and, finally, review application concepts for future devices. [less ▲]

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See detailSuppression of the cooperative Jahn-Teller distortion and its effect on the Raman octahedra-rotation modes of TbMn1-xFexO3
Vilarinho, R.; Passos, D. J.; Queiros, E. C. et al

in Physical Review. B (2018), 97(14),

This work reports the changes in structure and lattice dynamics induced by substituting the Jahn-Teller-active Mn3+ ion by the Jahn-Teller-inactive Fe3+ in TbMn1-xFexO3 over the full composition range ... [more ▼]

This work reports the changes in structure and lattice dynamics induced by substituting the Jahn-Teller-active Mn3+ ion by the Jahn-Teller-inactive Fe3+ in TbMn1-xFexO3 over the full composition range. The structural analysis reveals that the amplitude of the 0 (pure 0.5, where it is completely suppressed. We then correlate this evolution with the behavior of the Raman modes across the solid solution. In particular, we show that the Raman modes associated with the rotation of octahedra, whose wave number is commonly considered to scale linearly with the tilt angles in orthorhombic Pnma perovskites are also sensitive to the amplitude of the Jahn-Teller distortion. [less ▲]

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See detailRaman signatures of ferroic domain walls captured by principal component analysis
Nataf, G. F.; Barrett, N.; Kreisel, Jens UL et al

in Journal of Physics: Condensed Matter (2018), 30(3),

Ferroic domain walls are currently investigated by several state-of-the art techniques in order to get a better understanding of their distinct functional properties. Here, principal component analysis ... [more ▼]

Ferroic domain walls are currently investigated by several state-of-the art techniques in order to get a better understanding of their distinct functional properties. Here, principal component analysis (PCA) of Raman maps is used to study ferroelectric domain walls (DWs) in LiNbO3 and ferroelastic DWs in NdGaO3. It is shown that PCA allows us to quickly and reliably identify small Raman peak variations at ferroelectric DWs and that the value of a peak shift can be deduced-accurately and without a priori-from a first order Taylor expansion of the spectra. The ability of PCA to separate the contribution of ferroelastic domains and DWs to Raman spectra is emphasized. More generally, our results provide a novel route for the statistical analysis of any property mapped across a DW. [less ▲]

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