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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Investigations of room temperature multiferroic and magneto-electric properties of (1-Φ) PZTFT-Φ CZFMO particulate composites

Multiferroic composites consisting of a single-phase multiferroic [0.6(PbZr 0.53 Ti 0.47 O 3 )-0.4(PbFe 0.5 Ta 0.5 )O 3 ] as a matrix and a magnetostrictive phase (Co 0.6 Zn 0.4 Fe 1.7 Mn 0.3 O 4 ) dispersed in the matrix are fabricated via hybrid synthesis technique. The structure and surface morphology studies using x-ray diffraction and field emission scanning electron microscopy techniques indicate the formation of 3-0 type particulate composites. Coexistence of soft-magnetic behavior and ferroelectric characteristics are confirmed for composites from magnetization vs magnetic field (M–H) and polarization vs electric field (P–E) measurements, respectively. Magneto-dielectric (MD) measurement shows significant changes in the dielectric properties with the application of a magnetic field, indicating the existence of strong MD behavior. The biquadratic nature of magneto-electric (ME) coupling is described by the Landau free energy equation arising from the strain transfer at the interfaces between the constituent phases. The direct magneto-electric voltage coefficient measurement also confirms very strong coupling between ferroelectricity and magnetism and supports the strain-mediated magneto-electric effect in composites. The Φ = 0.3 composite exhibits the maximum ME coefficient of 20.72 mV/cm Oe with M S = 24.62 emu/g, H C = 59.66 Oe, and piezoelectric coefficient value d 33 = 19 pC/N. In conclusion, the strong magneto-electric effect along with low dielectric loss at room temperature in these composites suggests their suitability for multifunctional magneto-electric device applications such as magnetic sensors, etc.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Polarization-dependent photoemission electron microscopy for domain imaging of inorganic and molecular materials

Polarization-dependent photoemission electron microscopy (PD-PEEM) exploits spatial variation in the optical selection rules of materials to image domain formation and material organization on the nanoscale. In this Perspective, we discuss the mechanism of PD-PEEM that results in the observed image contrast in experiments and provide examples of a wide range of material domain structures that PD-PEEM has been able to elucidate, including molecular and polymer domains, local electronic structure and defect symmetry, (anti)ferroelectricity, and ferromagnetism. As a result, we discuss challenges and new directions that are possible with this tool for probing domain structure in materials, including investigating the formation of transient ordered states, multiferroics, and the influence of molecular and polymer order and disorder on excited state dynamics and charge transport.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Towards a Deeper Fundamental Understanding of (Al,Sc)N Ferroelectric Nitrides

Density functional theory (DFT) calculations, within the virtual crystal alloy approximation, are performed, along with the development of a Landau-type model employing a symmetry-allowed analytical expression of the internal energy and having parameters determined from first principles, to investigate properties and energetics of Al1-xScxN ferroelectric nitrides in their hexagonal forms. These DFT computations and this model predict the existence of two different types of minima, namely, the fourfold-coordinated wurtzite (WZ) polar structure and a five-fold coordinated paraelectric hexagonal phase (denoted as H5), for any Sc composition up to 40%. The H5 minimum progressively becomes the lowest-energy state within hexagonal symmetry as the Sc concentration increases from 0 to 0.4. Furthermore, the model points to several key findings. Examples include the crucial role of the coupling between polarization and strains to create the WZ minimum, in addition to polar and elastic energies, and that the origin of the H5 state overcoming the WZ phase as the global minimum within hexagonal symmetry when increasing the Sc composition mostly lies in the compositional dependency of only two parameters-one linked to the polarization and another one being purely elastic in nature. Other examples are that forcing Al1-xScxN systems to have no or a weak change in lattice parameters when heating them allows us to reproduce their finite-temperature polar properties well and that a value of the axial ratio close to that of the ideal WZ structure implies a large polarization at low temperatures but not necessarily at high temperatures because of the ordered-disordered character of the temperature-induced formation of the WZ state. Such findings should allow for a better fundamental understanding of (Al,Sc)N ferroelectric nitrides, which may be used to design efficient devices having, e.g., low operating voltages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Ferroelectric AlBN films by molecular beam epitaxy

We report the properties of molecular beam epitaxy deposited AlBN thin films on a recently developed epitaxial nitride metal electrode, Nb2N. While a control AlN thin film exhibits standard capacitive behavior, distinct ferroelectric switching is observed in the AlBN films with increasing Boron mole fraction. The measured remnant polarization Pr∼15μC/cm2 and coercive field Ec∼ 1.45 MV/cm in these films are smaller than those recently reported on films deposited by sputtering, due to incomplete wake-up, limited by current leakage. Because AlBN preserves the ultrawide energy bandgap of AlN compared to other nitride hi-K dielectrics and ferroelectrics, and it can be epitaxially integrated with GaN and AlN semiconductors, its development will enable several opportunities for unique electronic, photonic, and memory devices.

Physics↗
DOE OSTI2020

Mesoscopic structure of mixed type domain walls in multiaxial ferroelectrics

The structure of a 180° uncharged rotational domain wall in a multiaxial ferroelectric film is studied in the framework of an analytical Landau-Ginzburg-Devonshire (LGD) approach. Finite element modeling (FEM) is used to solve numerically the system of the coupled nonlinear Euler-Lagrange (EL) second-order differential equations for two components of polarization. We show that the structure of the domain wall and corresponding metastable or stable phase of the film are controlled by a single parameter—the dimensionless ferroelectric anisotropy factor μ. We fitted the static profile of a solitary domain wall, calculated by FEM, with kinklike functions for polarization components, and extracted the five μ-dependent parameters from the fitting to FEM curves. The surprisingly high accuracy of the fitting results for two polarization components in the entire μ range allows us to conclude that the analytical functions, which are trial functions in the direct variational method, can be treated as a high-accuracy variational solution of the static EL equations. We further derive exact two-component analytical solutions of the static EL equations for a polydomain 180° domain structure in a multiaxial ferroelectric film. Using these, we derive analytical expressions for the system free energy and analyze its dependence on the film thickness and boundary conditions at the film surfaces. The single-domain state is ground for zero polarization derivative at the surfaces, while the polydomain states minimize the system energy for zero polarization at the surfaces. Counterintuitively, the energy of the polydomain states split into two levels, “0” and “1,” for zero polarization at the surfaces, and each of the levels contains a large number of close-energy sublevels, whose structure is characterized by a different number and type of domain walls. The analytical solutions can become a useful tool for Bayesian analysis of high-resolution scanning transmission electron microscopy images in ferroelectric films.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Strain‐Driven Stabilization of a Room‐Temperature Chiral Multiferroic with Coupled Ferroaxial and Ferroelectric Order

Noncollinear ferroic materials are sought after as testbeds to explore the intimate connections between topology and symmetry, which result in electronic, optical, and magnetic functionalities not observed in collinear ferroic materials. For example, ferroaxial materials have rotational structural distortions that break mirror symmetry and induce chirality. When ferroaxial order is coupled with ferroelectricity arising from a broken inversion symmetry, it offers the prospect of electric-field-control of the ferroaxial distortions and opens up new tunable functionalities. However, chiral multiferroics, especially ones stable at room temperature, are rare. A strain-stabilized, room-temperature chiral multiferroic phase in single crystals of BaTiS 3 is reported here. Using first-principles calculations, the stabilization of this multiferroic phase having P6 3 space group for biaxial tensile strains exceeding 1.5% applied on the basal ab-plane of the room temperature P6 3 cm phase of BaTiS 3 is predicted. The chiral multiferroic phase is characterized by rotational distortions of TiS 6 octahedra around the long c-axis and polar displacement of Ti atoms along the c-axis. Furthermore, the ferroaxial and ferroelectric distortions and their domains in P6 3 -BaTiS 3 are directly resolved using atomic resolution scanning transmission electron microscopy. Landau-based phenomenological modeling predicts a strong coupling between the ferroelectric and the ferroaxial order making P6 3 -BaTiS 3 an attractive test bed for achieving electric-field-control of chirality.

Chalcogenide↗
DOE OSTI2025

Mapping causal patterns in crystalline solids

The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO 3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored using scanning transmission electron microscopy. Localized properties, including polarization, lattice parameter, and chemical composition, are parameterized from atomic-scale imaging, and their causal relationships are reconstructed using a linear non-Gaussian acyclic model. This approach is further extended to explore the spatial variability of the causal coupling using the sliding window transform method, which revealed that new causal relationships emerged at both the expected locations, such as domain walls and interfaces, and at additional regions forming clusters in the vicinity of the walls or spatially distributed features. While the exact physical origins of these relationships are unclear, they likely represent nanophase-separated regions in the morphotropic phase boundaries. Overall, we posit that an in-depth understanding of complex disordered materials away from thermodynamic equilibrium necessitates understanding not only the generative processes that can lead to observed microscopic states but also the causal links between multiple interacting subsystems.

Causal inference↗
DOE OSTI2021

Stress-induced phase transitions in nanoscale CuInP 2 S 6

Using the Landau-Devonshire approach and available experimental results, we constructed multiwell thermodynamic potential of the layered ferroelectric CuInP 2 S 6 (CIPS). The analysis of temperature dependences of the dielectric permittivity and lattice constants for different applied pressures unexpectedly reveals the critically important role of a nonlinear electrostriction in this material. With the nonlinear electrostriction included we calculated the temperature and pressure phase diagrams and spontaneous polarization of a bulk CIPS, within the assumed range of applicable temperatures and applied pressures. Using the developed thermodynamic potential, we revealed the strain-induced phase transitions in thin epitaxial СIPS films, as well as the stress-induced phase transitions in СIPS nanoparticles, the shape of which varies from prolate needles to oblate disks. Furthermore, w also revealed the strong influence of a mismatch strain, elastic stress, and shape anisotropy on the phase diagrams and polar properties of a nanoscale CIPS, and derived analytical expressions allowing for elastic control of the nanoscale CIPS polar properties. Hence obtained results can be of particular interest for the strain engineering of nanoscale layered ferroelectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

3D Ferroelectric Phase Field Simulations of Polycrystalline Multi‐Phase Hafnia and Zirconia Based Ultra‐Thin Films

Abstract HfO 2 – and ZrO 2 –based ferroelectric thin films have emerged as promising candidates for the gate oxides of next‐generation electronic devices. Recent work has experimentally demonstrated that a tetragonal/orthorhombic (t/o‐) phase mixture with partially in‐plane polarization can lead to negative capacitance (NC) stabilization. However, there is a discrepancy between experiments and the theoretical understanding of domain formation and domain wall motion in these multi‐phase, polycrystalline materials. Furthermore, the effect of anisotropic domain wall coupling on NC has not been studied so far. Here, 3D phase field simulations of HfO 2 – and ZrO 2 –based mixed‐phase ultra‐thin films on silicon are applied to understand the necessary and beneficial conditions for NC stabilization. It is found that smaller ferroelectric grains and a larger angle of the polar axis with respect to the out‐of‐plane direction enhances the NC effect. Furthermore, it is shown that theoretically predicted negative domain wall coupling even along only one axis prevents NC stabilization. Therefore, it is concluded that topological domain walls play a critical role in experimentally observed NC phenomena in HfO 2 – and ZrO 2 –based ferroelectrics.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Turn‐on Circularly Polarized Luminescence in Chiral Indium Chlorides by 5s 2 Metal Centers

Abstract Introducing chirality into the metal‐halide hybrids has enabled many emerging properties including chiroptical activity, spin‐dependent transport, and ferroelectricity. However, most of the chiral metal‐halide hybrids to date are non‐emissive, and the underlying mechanism remains elusive. Here, we show a new strategy to turn on the circularly polarized luminescence (CPL) in chiral metal‐halide hybrids. We demonstrate that alloying Sb 3+ into chiral indium‐chloride hybrids dramatically increases the photoluminescence quantum yield in two new series of chiral indium‐antimony chlorides. These materials exhibit strong CPL signals with tunable energy and a high dissymmetry factor up to 1.5×10 −2 . Mechanistic studies reveal that the emission originates from the self‐trapped excitons centered in 5s 2 Sb 3+ . Moreover, near‐ultraviolet pumped white light is demonstrated with a polarization up to 6.0 %. Our work demonstrates new strategies towards highly luminescent chiral metal‐halide hybrids.

Wang, Zhiyu↗
DOE OSTI2022

Vacancy-Driven Disorder and Elevated Dielectric Response in the Pyrochlore Pb 1.5 Nb 2 O 6.5

Lone pair-driven distortions are a hallmark of many technologically important lead (Pb)-based materials. Here, the role of Pb 2+ in polar perovskites is well understood and easily manipulated for applications in piezo- and ferroelectricity, but the control of ordered lone pair behavior in Pb-based pyrochlores is less clear. Crystallographically and geometrically more complex than the perovskite structure, the pyrochlore structure is prone to geometric frustration of local dipoles due to a triangular arrangement of cations on a diamond lattice. The role of vacancies on the O' site of the pyrochlore network has been implicated as an important driver for the expression and correlation of stereochemically active lone pairs in pyrochlores such as Pb 2 Ru 2 O 6.5 and Pb 2 Sn 2 O 6 . In this work we report on the structural, dielectric, and heat capacity behavior of the cation- and anion-deficient pyrochlore Pb 1.5 Nb 2 O 6.5 upon cooling. We find that local distortions are present at all temperatures that can be described by cristobalite-type cation ordering, and this ordering persists to longer length scales upon cooling. From a crystallographic perspective, the material remains disordered and does not undergo an observable phase transition. In combination with density function calculations, we propose that the stereochemical activity of the Pb 2+ lone pairs is driven by proximity to O' vacancies, and the crystallographic site disorder of the O' vacancies prohibits long range correlation of lone pair-driven distortions. This in turn prevents a low-temperature phase transition and results in an elevated dielectric permittivity across a broad temperature range.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Piezoresponse amplitude and phase quantified for electromechanical characterization

Piezoresponse force microscopy (PFM) is a powerful characterization technique to readily image and manipulate the ferroelectric domains. PFM gives an insight into the strength of local piezoelectric coupling and polarization direction through PFM amplitude and phase, respectively. Converting measured arbitrary units into units of effective piezoelectric constant remains a challenge, and insufficient methods are often used. While most quantification efforts have been spent on quantifying the PFM amplitude signal, little attention has been given to the PFM phase, which is often arbitrarily adjusted to fit expectations. This is problematic when investigating materials with unknown or negative sign of the probed effective electrostrictive coefficient or strong frequency dispersion of electromechanical responses, because assumptions about the PFM phase cannot be reliably made. The PFM phase can, however, provide important information on the polarization orientation and the sign of the effective electrostrictive coefficient probed by PFM. Most notably, the orientation of the PFM hysteresis loop is determined by the PFM phase. Moreover, when presenting PFM data as a combined signal, the resulting response can be artificially lowered or asymmetric if the phase data have not been correctly processed. Here, we explain the PFM amplitude quantification process and demonstrate a path to identify the phase offset required to extract correct meaning from the PFM phase data. We explore different sources of phase offsets including the experimental setup, instrumental contributions, and data analysis. We discuss the physical working principles of PFM and develop a strategy to extract physical meaning from the PFM amplitude and phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Chemical compression and ferroic orders in La substituted BiFe O 3

Chemical compression effects on the ferroic orders in La substituted BiFeO 3 are studied by atomic pair distribution function analysis and structure modeling. While rhombohedral BiFeO 3 exhibits ferroelectricity and antiferromagnetism (AF) with a cycloidal Fe spin arrangement leading to zero magnetization, La substituted BiFeO 3 exhibits a reduced lattice polarization, strengthened AF order, and an apparently suppressed spin cycloid leading to nonzero magnetization. Furthermore, the observed changes in the ferroic orders arise from the chemical compression induced changes in the octahedral rotation and ferroelectric displacement of Bi atoms, which appear as lattice degrees of freedom entangling the electronic and magnetic orders in BiFeO 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Comparative study of Minnesota functionals performance on ferroelectric BaTiO 3 and PbTiO 3

Density functional theory based simulations are the leading tool for the computational investigation of ferroelectrics and the parametrization of their classical potentials. However, the predictions often depend strongly on the exchange correlation functional. The most popular choices, LDA and GGA, tend to underestimate or overestimate some structural, electric, and energy properties. These impede development of highly accurate classical potentials that extend the reach of first-principles simulations to finite temperatures and realistic sizes. In this work, we investigate the performance of recently developed Minnesota exchange correlation functionals on prototypical ferroelectrics BaTiO 3 , and PbTiO 3 , in comparison with some popular ones. We find that there exists strong correlation between predictions for some properties (tetragonality, phase energy difference, and polarization) by different functionals. Along the correlation line, we find a range of functionals (including some from the Minnesota suite) whose predictions fall in between those of LDA and GGA and, therefore, offer an improvement. A way to relatively rank functional performance with respect to chosen benchmarks is proposed and applied to identify the top performers for BaTiO 3 and PbTiO 3 . Here, the performance is found to be material dependent. Therefore, we propose that the performance assessment carried out in this work is employed to "screen" functionals prior to their use on ferroelectrics. Quick and computationally inexpensive, it is likely to lead to improved descriptions, especially for classical potential parametrization. The Minnesota functional suite is found to be suitable for this task.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Assembly of Close–Packed Ferroelectric Polymer Nanowires via Interface–Epitaxy with ReS 2

The flexible, transparent, and low-weight nature of ferroelectric polymers makes them promising for wearable electronic and optical applications. To reach the full potential of the polarization-enabled device functionalities, large-scale fabrication of polymer thin films with well-controlled polar directions is called for, which remains a central challenge. The widely exploited Langmuir–Blodgett, spin-coating, and electrospinning methods only yield polymorphous or polycrystalline films, where the net polarization is compromised. Here, an easily scalable approach is reported to achieve poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) thin films composed of close-packed crystalline nanowires via interface-epitaxy with 1T'-ReS 2 . Upon controlled thermal treatment, uniform P(VDF-TrFE) films restructure into about 10 and 35 nm-wide (010)-oriented nanowires that are crystallographically aligned with the underlying ReS 2 , as revealed by high-resolution transmission electron microscopy. Piezoresponse force microscopy studies confirm the out-of-plane polar axis of the nanowire films and reveal coercive voltages as low as 0.1 V. Reversing the polarization can induce a conductance switching ratio of >10 8 in bilayer ReS 2 , over six orders of magnitude higher than that achieved by an untreated polymer gate. Lastly, this study points to a cost-effective route to large-scale processing of high-performance ferroelectric polymer thin films for flexible energy-efficient nanoelectronics.

crystalline nanowires↗
DOE OSTI2023

Ballistic photocurrent driven by optical phonon modes in a polaronic ferroelectric

In this study, we investigate the effect of local electron-phonon coupling on nonlinear optical conductivity in an interacting ferroelectric system. Using real-time simulations, we show an enhancement in nonlinear conductivity under linearly polarized light due to generation of the phonon-assisted ballistic current in addition to the injection current generated by electron-hole pairs. The optically excited phonon modes generate an asymmetric carrier distribution that causes a strong directional ballistic current. The ballistic current enhances the photocurrent several times at above band-gap excitation frequencies and is sublinearly dependent on the excitation intensity. This strong phonon-assisted zero-frequency directional ballistic current demonstrates an alternative way to boost the bulk photovoltaic effect (BPVE) in electronic ferroelectric materials with strong local electron-phonon coupling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗