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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

High-throughput computation of electric polarization in solids via Berry flux diagonalization

Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization presents challenges for automated high-throughput calculations. Berry flux diagonalization [J. Bonini et al., Phys. Rev. B 102, 045141 (2020)] has been proposed as an efficient and reliable alternative, though it has yet to be widely deployed. Here, we assess Berry flux diagonalization using ab initio calculations of a large set of materials, introducing and validating heuristics that ensure branch alignment with a minimal number of intermediate interpolated structures. Our automated implementation of Berry flux diagonalization succeeds in cases where prior interpolation-based workflows fail due to band-gap closures or branch ambiguities. Benchmarking with ab initio calculations of 176 candidate ferroelectrics, we demonstrate the efficacy of the approach on a broad range of insulating materials and obtain accurate effective polarization values with fewer interpolated structures than prior automated interpolation-based workflows. Our real-space heuristics that can predict gauge stability a priori from ionic displacements enable a general automated framework for reliable polarization calculations and efficient high-throughput screening of chemically and structurally diverse polar insulators. These results establish Berry flux diagonalization as a robust and efficient method to compute the effective polarization of solids and to accelerate the data-driven discovery of functional polar materials.

Poteshman, Abigail N. [University of Chicago, IL (↗
DOE OSTI2021

Giant magnetostriction and nonsaturating electric polarization up to 60 T in the polar magnet $\mathrm{CaBaCo_4O_7}$

Giant magnetostriction in insulating magnetic materials is highly required for applications but is rarely observed. Here we show that giant magnetostriction (> 1500 ppm) can be achieved in an insulating transition metal oxide CaBaCo 4 O 7 where the ferrimagnetic ordering at T c ~ 62K is associated with a huge change in the lattice. Moreover, because this material is pyroelectric with a nonswitchable electric polarization (P), the giant magnetostriction results in a pronounced magnetoelectric effect—a huge change of electric polarization (ΔP ~ 1.6μC/cm 2 ) in response to the applied magnetic field up to 60 T. Geometric frustration as well as the orbital instability of Co 2+ /Co 3+ ions is believed to play a crucial role in the giant magnetostriction. Here our study provides insights on how to achieve both giant magnetostriction and pronounced magnetoelectric effect in insulating transition metal oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Oxygen Deficiency and Migration-Mediated Electric Polarization in Magnetic Fe,Co-Substituted SrTiO3−δ

We use density functional theory (DFT) calculations to show that oxygen vacancies (vO) and mobility induce noncentrosymmetric polar structures in SrTi1−x−yFexCoyO3−δ (STFC, x=y=0.125) with δ={0.125,0.25}, enhance the saturation magnetization, and give rise to large changes in the electric polarization |ΔP|. We present an intuitive set of rules to describe the properties of STFC, which are based on the interplay between (Co/Fe)-vO defects, magnetic cation coordination, and topological vacancy disorder. STFC structures consist of layered crystals with sheets of linearly organized O4,5,6-coordinated Fe–Co pairs, sandwiched with layers of O5-coordinated Ti. (Co/Fe)-vO defects are the source of crystal distortions, cation off-centering and bending of the oxygen octahedra which, considering the charge redistribution mediated by vO and the cations’ electronegativity and valence states, triggers an effective electric polarization. Oxygen migration for δ=0.125 leads to |ΔP|>∼10 µC/cm2 due to quantum-of-polarization differences between δ=0.125 structures. Increasing the oxygen deficiency to δ=0.25 yields |ΔP|, the O migration of which resolved polarization for δ=0.25 is >∼3 µC/cm2. Magnetism is dominated by the Fe,Co spin states for δ=0.125, and there is a contribution from Ti magnetic moments (∼1 μB) for δ=0.25. Magnetic and electric order parameters change for variations of δ or oxygen migration for a given oxygen deficiency. Our results capture characteristics observed in the end members of the series SrTi(Co,Fe)O3, and suggest the existence of a broader set of rules for oxygen-deficient multiferroic oxides.

36 MATERIALS SCIENCE↗
NASA NTRS1992

The polarization electric field and its effects in an anisotropic rotating magnetospheric plasma

Spatial variations of density and temperature along a magnetic field line are evaluated for a plasma undergoing adiabatic motion in a rotating magnetosphere. The effects of centrifugal and gravitational forces are accounted for, as is anisotropy in the pitch angle distribution functions of individual species. A polarization electric field is invoked to eliminate the net electric charge density resulting from the aforementioned mass dependent forces and different anisotropies. The position of maximum density in a two-component, electron-ion plasma is determined both in the absence and in the presence of the polarization effect and compared. A scale height, generalized to include anisotropies, is derived for the density fall-off. The polarization electric field is also included in the parallel guiding center equation; equilibrium points are determined and compared in both individual and average senses with the position of density maximum. Finally a transverse (to magnetic field lines) electric component is deduced as a consequence of dissimilar charge neutralization on adjacent field lines. The E x B velocity resultant from such a 'fringing' electric field is calculated and compared with the magnitude of other drifts.

Huang, T. S.↗
DOE OSTI2022

Chiral structures of electric polarization vectors quantified by X-ray resonant scattering

Resonant elastic X-ray scattering (REXS) offers a unique tool to investigate solid-state systems providing spatial knowledge from diffraction combined with electronic information through the enhanced absorption process, allowing the probing of magnetic, charge, spin, and orbital degrees of spatial order together with electronic structure. A new promising application of REXS is to elucidate the chiral structure of electrical polarization emergent in a ferroelectric oxide superlattice in which the polarization vectors in the REXS amplitude are implicitly described through an anisotropic tensor corresponding to the quadrupole moment. Here, we present a detailed theoretical framework and analysis to quantitatively analyze the experimental results of Ti L-edge REXS of a polar vortex array formed in a PbTiO 3 /SrTiO 3 superlattice. Based on this theoretical framework, REXS for polar chiral structures can become a useful tool similar to x-ray resonant magnetic scattering (XRMS), enabling a comprehensive study of both electric and magnetic REXS on the chiral structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evidence for In-Plane Electrical Polarization in 3R-β’-In 2 Se 3 Thin Films Grown by Molecular Beam Epitaxy

β-In 2 Se 3 has been identified as a potential ferroelectric. This work describes the growth of β-In 2 Se 3 via molecular beam epitaxy along with a description of its properties, including the search for switchable polarization in 3R-β’-In2Se3. The thin-film morphology, crystal structure, and phase maps of β-In 2 Se 3 on Si(111) and Al 2 O 3 (0001) were evaluated by atomic force microscopy, X-ray diffraction, and Raman spectroscopy as a function of the atomic Se/In flux ratio and growth temperature. Smooth β-In 2 Se 3 thin films were successfully realized on Si(111) at a substrate temperature of 150 °C using a Se/In flux ratio of 5.7, as well as on Al 2 O 3 (0001) at 450 °C using a Se/In flux ratio of 5.5. Scanning transmission electron microscopy (STEM) confirms the 3R polytype of β-In 2 Se 3 in films on both substrates, with a minor disorder associated with the 2H polytype at the interface. Indications of in-plane Se atom displacements characteristic of the 3R-β’-In 2 Se 3 polytype were found by STEM and second harmonic generation analysis in films on Al 2 O 3 (0001), but not in films on Si(111). Furthermore, attempts at electrical polarization switching did not produce compelling evidence for ferroelectricity. Instead, electrical transport measurements demonstrated locally varying anisotropic responses with the applied electric fields along different in-plane directions, with some hysteresis associated with the trapping of charges.

36 MATERIALS SCIENCE↗
NASA NTRS1993

The generation of magnetic fields by the polarization electric field in the ionosphere of Venus

Measurements by the magnetometer on the Pioneer Venus orbiter have established that during conditions of low solar wind dynamic pressure, large-scale magnetic fields are not present in the ionosphere of Venus but that during conditions of high solar wind dynamic pressure the ionosphere of Venus is magnetized. The source of the magnetic field is thought to be currents induced in the ionosphere by the solar wind. We will show that ionospheric polarization electric field can act as a source, or 'battery', producing a small magnetic field, even without any initial magnetic field. We have calculated this polarization source as a function of altitude and solar zenith angle. The magnetic field was then determined using a 2D kinematic dynamo model of the ionosphere of Venus. The magnetic field attains a maximum strength of about 5 nT at a solar zenith angle of about 120 deg. This magnetic field might act as a 'seed' field for magnetic flux ropes and terminator waves.

Shinagawa, H.↗
DOE OSTI2024

Dynamics of Electric Polarization and Relaxation of Ions at Humid Calcite Surfaces

Mobile ions at mineral surfaces can respond to an applied electric field, adopting a new distribution that effectively represents polarization of the electrical double layer. When the field is released, the ions relax to their equilibrium distribution. In both cases, the dynamics are characteristic of the interface. However, current models of electrokinetic phenomena are not sufficiently robust to accurately predict collective ion dynamics at structurally and chemically specific mineral–water interfaces. Here, in this study, we use electrostatic force microscopy (EFM) to investigate the dynamics of ion relaxation at hydrated calcite (104) surfaces at controlled relative humidity (RH). Electrically biased probes are used to polarize the distributions of calcium and carbonate ions that are intrinsic to this interface across a range of RH values. Polarization kinetics are tracked by monitoring the tip–sample force gradient during charging, and EFM imaging is used to characterize the spatial relaxation dynamics after the applied field is released. Electrostatic finite element modeling of the sample/probe system across length-scales from nanometers to millimeters reproduces the observed stretched exponential charging response. Together, these results allow us to estimate the ion diffusivities at the interface across a wide range of RH values. These diffusivities increase by roughly 5 orders of magnitude as the RH is increased from 5 to 90%, highlighting the critical role of adsorbed water for surface ion solvation that enables ion mobility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Electric polarization in inhomogeneous crystals

In this work, we derive the charge density up to second order in spatial gradient in inhomogeneous crystals using the semiclassical coarse graining procedure based on the wave packet method. It can be recast as divergence of polarization, whose first-order contribution consists of three parts, a perturbative correction to the original Berry connection expression, a topological part that can be written as an integral of the Chern-Simons 3-form, and a previously-unknown, quadrupolelike contribution. The topological part can be related to the quantized fractional charge carried by a vortex in two-dimensional systems. We then generalize our results to the multiband case and show that the quadrupolelike contribution plays an important role, as it makes the total polarization gauge-independent. Finally, we verify our theory in several model systems.

36 MATERIALS SCIENCE↗
NASA NTRS2016

Two-Scale Ion Meandering Caused by the Polarization Electric Field During Asymmetric Reconnection

Ion velocity distribution functions (VDFs) from a particle-in-cell simulation of asymmetric reconnection are investigated to reveal a two-scale structure of the ion diffusion region (IDR). Ions bouncing in the inner IDR are trapped mainly by the electric field normal to the current sheet (N direction), while those reaching the outer IDR are turned back mainly by the magnetic force. The resulting inner layer VDFs have counter-streaming populations along N with decreasing counter-streaming speeds away from the midplane while maintaining the out-of-plane speed, and the outer layer VDFs exhibit crescent shapes toward the out-of-plane direction. Observations of the above VDF features and the normal electric fields provide evidence for the two-scale meandering motion.

Wang, Shan↗
NASA NTRS1993

Light ion flow in the nightside ionosphere of Venus

The flow characteristics of the light ions H(+) and He(+) have been studied in the midnight region of the ionosphere of Venus. Measurements of ion composition, electron and ion temperatures and magnetic fields by instruments onboard the Pioneer Venus Orbiter have been used in rite electron and ion equations of conservation of mass and momentum to derive the vertical flow velocities of H(+) and He(+). When average height profiles of the measured quantities were used, H(+) was found to flow upward, accelerating to speeds of almost 1 km/s at the ion-exobase. In a similar fashion, He(+) was found to flow downward into the neutral atmosphere where it is readily quenched by charge transfer reactions. The polarization electric field played an important role in forcing H(+) upward, but did not contribute enough to the He(+) force balance to produce upward flow. At the ion-exobase, the outward electric polarization force on H(+) was shown to be five times the gravitational force. Using an analogy with the terrestrial ion-exosphere, H(+) was inferred to flow upward into the ionotail of Venus and accelerate to escape speeds. A planet averaged escape flux of 1.4 x 10 exp 7/sq cm/s was calculated, which is comparable to hydrogen loss rates estimated by other investigators.

Hartle, R. E.↗
NASA NTRS1980

IMF changes and polar-cap electric fields and currents

The polar cap, defined as the region of the auroral oval, is magnetically connected to the solar wind; currents may flow easily between the two regions, and polar cap electric fields and currents respond sensitively to variations in the interplanetary magnetic field (IMF). In the present paper, the response of polar cap electric field and currents to variations in IMF x, y, and z components is discussed.

Burch, J. L.↗
DOE OSTI2025

Oxygen vacancy-induced ferroelectric effect in (111) strontium titanate single crystals controls photoelectrochemical water oxidation

Ferroelectric materials, such as tetragonal BaTiO 3 , have a permanent electric polarization that can be controlled with an external electric field, however, a ferroelectric polarization in cubic SrTiO 3 is forbidden by the higher symmetry of the lattice. Here we demonstrate that hydrogen annealed SrTiO 3−x single crystals can be polarized electrically, and that the polarization controls the activity for photoelectrochemical water oxidation, a pathway to solar hydrogen fuel. Specifically, it is observed that the anodic water oxidation photocurrent increases from 0.99 to 2.22 mA cm −2 at 1.23 V RHE (60 mW cm −2 , UV illumination) or decreases to 0.50 mA cm −2 after electric polarization of hydrogen-annealed (111) SrTiO 3−x single crystals in forward or reverse direction. The polarization also modifies the surface photovoltage signal of the material and its flat band potential, based on Mott–Schottky measurements. These observations are attributed to the formation of an electric dipole at the (111) SrTiO 3−x surface, which alters the potential drop across the depletion layer at the solid–liquid junction, and with it the electron transfer barrier. Density functional theory calculations confirm that an electric dipole can result from the movement of oxygen vacancies between the surface or sub-surface layers of SrTiO 3−x . The filling of these surface oxygen vacancies is the probable cause for the observed disappearance of the electric polarization after 24 h storage in air and 48 h in argon. Overall, this work establishes a new surface-based ferroelectric effect in SrTiO 3−x and its use for solar energy conversion during photoelectrochemical water oxidation. Because oxygen vacancy defects are common, similar electric polarization effects are to be expected in other metal oxides.

Assavachin, Samutr [University of California, Davi↗
NASA NTRS1976

A model for polar cap electric fields

A model is proposed relating polar cap ionospheric electric fields to the parameters of the solar wind near the orbit of the earth. The model ignores the notion of field line merging. An essential feature is the role played by velocity shear instabilities in regions of the outer magnetosphere, in which mapping of the magnetosheath electric field would produce sunward convection. The anomalous resistivity which arises from velocity shear turbulence, suffices to essentially disconnect the magnetosphere from the magnetosheath, at any place where that resistivity is large enough. The magnetosheath-magnetosphere system, as a consequence, acts as a kind of diode or rectifier for the magnetosheath electric fields. Predictions of the model are compared with several observations related to polar cap convection.

Dangelo, N.↗
DOE OSTI2024

Terahertz electric-field-driven dynamical multiferroicity in SrTiO 3

The emergence of collective order in matter is among the most fundamental and intriguing phenomena in physics. In recent years, the dynamical control and creation of novel ordered states of matter not accessible in thermodynamic equilibrium is receiving much attention. The theoretical concept of dynamical multiferroicity has been introduced to describe the emergence of magnetization due to time-dependent electric polarization in non-ferromagnetic materials. In simple terms, the coherent rotating motion of the ions in a crystal induces a magnetic moment along the axis of rotation. Here we provide experimental evidence of room-temperature magnetization in the archetypal paraelectric perovskite SrTiO 3 due to this mechanism. We resonantly drive the infrared-active soft phonon mode with an intense circularly polarized terahertz electric field and detect the time-resolved magneto-optical Kerr effect. A simple model, which includes two coupled nonlinear oscillators whose forces and couplings are derived with ab initio calculations using self-consistent phonon theory at a finite temperature, reproduces qualitatively our experimental observations. A quantitatively correct magnitude was obtained for the effect by also considering the phonon analogue of the reciprocal of the Einstein–de Haas effect, which is also called the Barnett effect, in which the total angular momentum from the phonon order is transferred to the electronic one. Our findings show a new path for the control of magnetism, for example, for ultrafast magnetic switches, by coherently controlling the lattice vibrations with light.

36 MATERIALS SCIENCE↗