Magnitude Of Polarization Research Articles

Programmable catalysis by support polarization: elucidating and breaking scaling relations

The Sabatier principle and the scaling relations have been widely used to search for and screen new catalysts in the field of catalysis. However, these powerful tools can also serve as limitations of catalyst control and breakthrough. To overcome this challenge, this work proposes an efficient method of studying catalyst control by support polarization from first-principles. The results demonstrate that the properties of catalysts are determined by support polarization, irrespective of the magnitude of spontaneous polarization of support. The approach enables elucidating the scaling relations between binding energies at various polarization values of support. Moreover, we observe the breakdown of scaling relations for the surface controlled by support polarization. By studying the surface electronic structure and decomposing the induced charge into contributions from different atoms and orbitals, we identify the inherent structural property of the interface that leads to the breaking of the scaling relations. Specifically, the displacements of the underlying oxide support impose its symmetry on the catalyst, causing the scaling relations between different adsorption sites to break.

Structural stability and polarization analysis of rhombohedral phases of HfO2

Since the experimental observation of a rhombohedral phase of hafnium oxide, there remains controversy over whether this phase belongs to the R3 or R3m space group. Moreover, the origin of polarization in these two rhombohedral phases has not been comparatively elucidated. Here, we present a theoretical study comparing the relative stability and ferroelectricity of the R3 and R3m phases of HfO2, representing two potential forms of heavily Zr-doped ferroelectric thin films of hafnia found recently. We comprehensively investigate their structural stability and polarization response under in-plane compressive strain. A phase transition from R3 to R3m is discovered under biaxial compressive strain. The direction and magnitude of polarization in both phases can be tuned by strain. Through symmetry mode analysis, we elucidate the improper nature of ferroelectricity. These findings may advance understanding of ferroelectricity in hafnia thin films.

Tunable valley polarization in two-dimensional H-HfI2/T-VBrCl van der Waals heterostructure

The electronic band structure and valley splitting of monolayer H-HfI2 and H-HfI2/T-VBrCl heterostructure have been investigated by first principles calculations. The monolayer H-HfI2 exhibits valleytronic feature at K and K’ points of the valence bands. The valley polarization in monolayer H-HfI2 arises from the magnetic proximity effect induced by T-VBrCl monolayer. The stacking configurations have a significant influence on the valley polarization of the H-HfI2/T-VBrCl heterostructure. The maximum valley polarization can be as high as −20 meV. It is possible to manipulate the magnitude of valley polarization by adjusting the layer spacing and applying biaxial strain. The Berry curvature between two valleys indicates that the H-HfI2/T-VBrCl heterostructure should be a potential candidate for valleytronic devices.

Induced polarization of volcanic rocks. Part 7. Kimberlites

SUMMARY In the field, kimberlites are characterized by high electrical conductivities (about 0.1 S m−1) compared to most igneous rocks. The reason for these high conductivities has not been fully elucidated to date. We investigate here the spectral induced polarization of seven core samples of kimberlites in the frequency range 1.43 mHz–20 kHz. The measurements are made at pore water conductivities ranging from 0.07 to 2.4 S m−1 (NaCl, 25 °C). We also measured the cation exchange capacity (CEC), the specific surface area (SSA) and the magnetic susceptibility of the core samples. We characterized the samples by optical microscopy as well as the X-ray diffraction and thermogravimetric analyses. Based on the electrical measurements, we obtained values of the surface conductivity produced by the double electrical layer coating the solid particles, and the normalized chargeability values characterizing the polarization magnitude of these materials. Mineralogical analyses show significant amount of magnetite (from 2 to 9 wt. per cent, approximately 1 to 4 per cent in vol. content) and smectite (from 1 to 44 wt. per cent) in the core samples. The main contributor of the CEC is smectite because of its very high CEC. The quadrature conductivity, the normalized chargeability, and the surface conductivity are controlled by the CEC normalized by the tortuosity of the pore space (product of the formation factor by the porosity). Our data demonstrate that the conduction and polarization of kimberlites are both controlled by the presence of smectite rather than associated with magnetite. Comparing the new data set and data recently obtained with volcanic rocks from both shield and strato-volcanoes in the previous papers of this series, we show that the model of polarization of the dynamic Stern layer correctly describes the complex electrical conductivity of kimberlites as well. Our results also explain the cause of electrical conductivity anomalies detected at kimberlite pipes and offer new perspectives in using induced polarization method for the exploration of kimberlites around the world.

Tuning Ferroelectric Properties of Barium Titanate by Lateral Strain: A Molecular Dynamics Simulation Study

BaTiO3 (BT), a lead‐free ferroelectric material, is employed in energy‐conversion devices, including actuators and capacitors. However, its ferroelectric properties, such as the piezoelectric coefficient and Curie temperature, fall short of those of harmful lead‐based ferroelectrics, such as Pb(Zrx, Ti1−x)O3. In this study, a BT crystal is examined under biaxial strain (i.e., strain in the a‐ and b‐directions of the unit cell) to investigate the alterations in its ferroelectric properties. The piezoelectric coefficient, Curie temperature, polarization magnitude, and coercive electric field are calculated under varying biaxial strains using molecular dynamics simulations. The simulations utilize a core–shell‐type interatomic potential developed from first‐principles electronic structure calculations. In the findings, it is revealed that 1) the Curie temperature, polarization magnitude, and coercive electric field increase, whereas the piezoelectric coefficient in the c‐direction decreases under biaxial compression; 2) modifications in the ferroelectric properties depend on the area of ab‐plane and not on its aspect ratio. Comprehensive analyses of the Ti‐displacement distribution offer microscopic insights into strain‐induced shifts in ferroelectric properties.

Spin filtering in Dresselhaus spin-orbit-coupled, layered-semiconductor microstructure

Based on Dresselhaus spin-orbit-coupling effect in a layered semiconductor microstructure, an electron-spin filter is proposed. It is found that an obvious spin polarization effect appears and is related to electron energy and in-plane wave vector. It is also found that both magnitude and sign of spin polarization can be controlled by strain engineering or layer's thickness. This layered-semiconductor microstructure can act as a tunable spin filter.

Polarization Signature of Companion-fed Supernovae Arising from BH–NS/BH Progenitor Systems

The formation of black hole–neutron star (BH–NS) or BH–BH systems may be accompanied by special supernova (SN) signals, due to the accretion feedback from the companion BH. The additional heating, which is mainly attributed to the Blandford–Payne mechanism, would disrupt the isotropic nature of the luminosity distribution on the surface of the SN ejecta, leading to the appearance of polarization. Here we develop a three-dimensional Monte Carlo polarization simulation code to conduct simulations for these special SNe. We find that the maximum polarization level of ∼2% occurs at the peak time of SN emission in the “close-binary” scenario, while in the “faraway-binary” case maximum polarization (i.e., ∼0.7%) is observed at a considerably later time than the peak of the SN. The magnitude of polarization is dependent on the degree of unevenness in the luminosity distribution and the angle between the line of sight and the equatorial direction. When considering the geometric distortion of SN ejecta at the same time, the magnitude of polarization may either increase (for a oblate ellipsoidal shape) or decrease (for a prolate ellipsoidal shape). The polarization signatures represent a promising auxiliary instrument to facilitate the identification of the companion-fed SNe. Moreover, comparing the event rate of these special SNe with the event rate density of LIGO-Virgo-detected BH–NS/BH systems could further help to distinguish the BH–NS/BH formation channel.

Impact of hot exozodiacal dust on the polarimetric analysis of close-in exoplanets

Context. Hot exozodiacal dust (HEZD) found around main-sequence stars through interferometric observations in the photometric bands H to L is located close to the dust sublimation radius, potentially at orbital radii comparable to those of close-in exoplanets. Consequently, HEZD has a potential influence on the analysis of the scattered-light polarization of close-in exoplanets and vice versa. Aims. We analyze the impact of HEZD on the polarimetric characterization of close-in exoplanets. This study is motivated in particular by the recently proven feasibility of exoplanet polarimetry. Methods. Applying the 3D Monte Carlo radiative transfer code POLARIS in an extended and optimized version for radiative transfer in exoplanetary atmospheres and an analytical tool for modeling the HEZD, we simulated and compared the polarization characteristics of the wavelength-dependent scattered-light polarization of HEZD and close-in exoplanets. As a starting point for our analysis, we defined a reference model consisting of a close-in exoplanet with a scattered-light polarization consistent with the upper limit determined for WASP-18b, and a HEZD consistent with the near-infrared excess detected for HD 22484 (10 Tau). Results. The varied parameters are the planetary phase angle (0°–180°), the dust grain radius (0.02 µm−10 µm), the HEZD mass (10−10 M⊙−10−8 M⊙), the orbital inclination (0°−90°), the composition of the planetary atmosphere (Mie and Rayleigh scattering atmosphere), the orbital radius of HEZD (0.02 au−0.4 au), and the planetary orbital radius (0.01 au−0.05 au). The dust grain radius has the strongest influence on the polarimetric analysis due to its significant impact on the wavelength-dependent polarization characteristics and the total order of magnitude of the scattered-light polarization. In certain scenarios, the scattered-light polarization of the HEZD even exceeds that of the close-in exoplanet, for example for a dust grain radius of 0.1 µm, a HEZD mass of 8 × 10−10 M⊙, an orbital radius of HEZD of 0.04 au and an orbital inclination of 90°. Conclusions. The presence of HEZD potentially has a significant impact on the polarimetric investigations of close-in exoplanets. Furthermore, interferometric observations are required to better constrain the parameter space for HEZD and thus the possible resulting scattered-light polarization.

Spin-dependent resonant Andreev tunneling in hybrid ferromagnetic metal–magnetic quantum dot–superconductor nanostructures

There exists a variety of theoretical proposals to transform states induced by magnetic nanoparticles inside a superconducting gap into Majorana fermion states. The main challenge in this route is a conclusive proof and undoubted distinguishing between topologically trivial subgap Andreev bound states and topologically nontrivial magnetically polarized Majorana bound states. This motivated us to investigate a nonequilibrium electrons tunneling through a ferromagnetic normal metal–magnetic quantum dot–s-wave superconductor (F-mQD-SC) nanostructure, where the mQD’s discrete levels are spin splitted. By using the Keldysh Green’s function method, the expressions for a tunnel current and probability of the Andreev reflection (AR) versus energy are derived and studied. We find that the system’s resonant ARs conductance exhibits different kinds of peaks depending on a spin splitting of the mQD levels, the spin polarization magnitude of the F-lead current, the gate voltage, and an external magnetic field magnitude. The nanostructure’s conductance versus a bias voltage exhibits extra peaks which at some combination of its parameters can mimic ones expected for Majorana modes in a topological superconducting state. The distinguishing transport characteristics of a F-mQD-SC nanoscale structure being in non-topological state are discussed. We suggest that the results obtained can provide helpful clarification for understanding recent experiments in superconductor–ferromagnet hybrid nanostructures with topologically protected excitations.

Measuring Lithium Concentration Gradients during Fast Charging in an Optically Accessible Li-Ion Cell and Comparing to a 1D Numerical Model

Lithium-ion transport limitations hinder the fast charging capabilities of Li-ion batteries. At fast charging rates, insufficient transport can result in lithium concentration polarization, cell damage, and capacity loss. The magnitude of the lithium concentration polarization has been estimated with pseudo-2D (P2D) models, but has yet to be validated under fast charge conditions. In this research, we designed and built an optically accessible Li/Li symmetric cell and measured lithium concentration polarization in situ using FTIR. This novel cell design enabled the rapid collection of IR spectral images between electrodes at small timescales. From these in situ measurements, we can measure dynamic lithium concentration polarization at timescales relevant to fast charging. The IR imaging method was demonstrated in a Li/Li symmetric cell with an electrolyte of 1M LiPF6 in 50/50 ethylene carbonate/ethyl methyl carbonate (vol./vol) revealing lithium concentration gradients of over 2mM/mm. Results were compared with 1D numerical models utilizing concentration-dependent lithium transport properties. The comparison between our experimental and computational results gives insight into the limitations of models to adequately simulate transport in highly polarized cells. This test also showed promise for accurately measuring lithium transport properties in future experiments.

Anisotropic strain-modulated monoclinic phases with giant piezoelectricity in high-index-oriented PbTiO3 films

By combining phase-field simulations and first-principles calculations, we proposed to modulate the monoclinic phases of high-index-oriented PbTiO3 films through epitaxial anisotropic strain to obtain superior piezoelectric performance. It was found that the piezoelectric coefficients e22 were remarkably enhanced (up to 2400%) in both (111)- and (110)-oriented PbTiO3 films. The excellent piezoelectric property is mainly attributed to the polarization rotation due to the flatter energy landscapes in the monoclinic phases, while the variation of polarization magnitude contributes little to piezoelectricity. Our research suggests modulating material properties through anisotropic strain, which might bring some insight to other functional materials.

Helicity-dependent optical modulation of polaron spin current in organic semiconductors

The optical response of the transmitting polaron in π-conjugated organic semiconductor to the circularly polarized pulse is theoretically studied. Depending on the helicity of the circularly polarized light, polaron spin flip is achieved within femtoseconds without applying magnetic field, leading to the spin polarization of the polaron current. The magnitude of spin polarization can be modulated by tuning the frequency and amplitude of the circularly polarized light. Furthermore, we demonstrate that the conversions between spin-depolarization and spin-polarization of the polaron current can be repeatedly triggered by applying a series of circularly polarized pulses until the polaron dissociates. Our work suggests a new prospect for all-optically controlling spin current in the organic spintronic devices.

Octahedron distortion-triggered dipole–spin interaction in multiferroic magnetoelectric perovskites

The design of perovskite structures with multiferroic magnetoelectric coupling effects opens up new opportunities in fields such as the creation of next-generation spin-dependent multistate information storage technologies. In this work, we prepared a transition metal-implanted perovskite with multiferroic magnetoelectric coupling, in which both magnetoelectric coupling and a blueshift of photoluminescence were observed. The introduction of transition metal-generated polarized spin interacts with the electronic orbit through spin–orbital coupling to lead to a pronounced octahedron distortion, where the temperature dependence of the dielectric constant undergoes a ferroelectric polarization transition. An external magnetic field could enhance the strength of spin polarization to further affect the magnitude of electric polarization. Moreover, applying an electric field tunes the distortion of the octahedron dependence of electric polarization to feed back to the change in spin polarization. Overall, the spin polarization-induced electric polarization in perovskites provides a unique approach to realizing the room-temperature magnetoelectric coupling of multiferroic materials.

Measurement of optically-pumped electron spin polarization in n-GaAs at high external electric fields

We use the technique of time-resolved Kerr rotation (TRKR) to measure the electron spin polarization generated by optical spin pumping in an n-type gallium arsenide (GaAs) epilayer when an external electric field is simultaneously applied on the sample. The drift of the electron spins under the influence of the external electric field is captured with spatial scans of the pump–probe separation. A significant decay in the magnitude of electron spin polarization with electric field is observed and is attributed to the increased inhomogeneous broadening caused by the field-induced drift and the hot electron effects. We extend the electric field range to as high as the Gunn threshold field in the measurement and we do not observe a spin amplification effect due to the spin Gunn effect under our experimental scheme.

Improved airy function formalism for the study of anti-parallel double δ-magnetic-barrier nanostructure under the modulation of the applied bias

The Goos–Hänchen (GH) shift and the spin polarization are theoretically investigated under the anti-parallel double [Formula: see text]-magnetic-barrier nanostructure model by applying a bias using Airy’s function formalism and transfer-matrix technique, which is an improvement on previous calculation. The results show the magnitude and sign of GH shift and spin polarization can be easily changed by modulating the applied bias. The closer the applied bias to the critical value is, the more intensive GH shift and spin polarization will be. Furthermore, two critical values come through modulating the strength of magnetic fields, and an intensive GH shift and a spin polarization also exist near each critical value. These findings can provide a practical approach to designing and fabricating spin beam filters or splitters modulated by applied bias.

Current-induced spin polarization at metallic surfaces from first principles

We present the results of first-principles calculations based on density functional theory estimating the magnitude of the current-induced spin polarization (CISP) at the surfaces of the $5d$ transition metals with fcc and bcc crystal structures. We predict that the largest surface CISP occurs for W and Ta, whereas CISP is considerably weaker for Pt and Au surfaces. We then discuss how CISP emerges over a length scale equal to few atomic layers as opposed to the spin accumulation characteristic of the SHE, which is related to the materials' spin diffusion length. Finally, using our estimates for the CISP magnitude, we suggest that the spin density appearing near W surfaces in experiments is mostly due to CISP, whereas that at Pt surfaces stems from the Hall effect.

Predicting layered itinerant magnetic Fe3SiSe2 with spontaneous valley polarization

Density functional theory calculations are performed to systematically investigate the electronic and magnetic properties of few-layer and bulk Fe3SiSe2 (FSS). We predict that the bulk FSS has a metallic ground state and a layered structure displaying intralayer ferromagnetic ordering and interlayer antiferromagnetic ordering. The itinerant magnetism in the FSS was determined by the Stoner criterion. Predictions of the absence of unstable phonon modes and a moderate cleavage energy of only 28.3 meV/Å2 suggest the possibility of stabilizing FSS in a monolayer form. The calculated spin–orbit coupling facilitates not only a large magnetocrystalline anisotropy energy, around 500 μeV/Fe, but also spontaneous valley polarization in odd-numbered layer systems. These systems have net magnetic moments as the magnetic moments of AFM-ordered layers are not fully compensated in the odd-numbered layer case and are predicted to show 2D metallic behaviors. The magnitude of the valley polarization in odd-numbered layered systems decreases from 18 meV with layer number but is absent in even-layered structures, thus showing an odd–even oscillation effect. Experimental realization of this bidimensional metallic magnet is, therefore, expected to widen the arena of two-dimensional materials that show exotic phenomena.

Stress-Induced Transformations of Polarization Switching in CuInP2S6 Nanoparticles

Using the Landau-Ginzburg-Devonshire approach, we study stress-induced transformations of polarization switching in ferrielectric CuInP2S6 nanoparticles for three different shapes: a disk, a sphere, and a needle. Semiconducting properties of a nanoparticle are modeled by a surface charge layer, whose effective screening length can be rather small due to the field-effect. We reveal a very strong and unusual influence of hydrostatic pressure on the appearance of polarization switching in CuInP2S6 nanoparticles, hysteresis loops shape, magnitude of the remanent polarization, and coercive fields, and explain the effects by the anomalous temperature dependence and "inverted" signs of CuInP2S6 linear and nonlinear electrostriction coupling coefficients. In particular, by varying the sign of the applied pressure (from tension to compression) and its magnitude (from zero to several hundreds of MPa), quasi-static hysteresis-less paraelectric curves can transform into double, triple, pinched, or single hysteresis loops. Due to the sufficiently wide temperature and pressure ranges of double, triple, and pinched hysteresis loop stability (at least in comparison with many other ferroelectrics), CuInP2S6 nanodisks can be of particular interest for applications in energy storage (in the region of double loops), CuInP2S6 nanospheres maybe suitable for dynamic random access multibit memory, and CuInP2S6 nanoneedles are promising for non-volatile multibit memory cells (in the regions of triple and pinched loops). The stress control of the polarization switching scenario allows the creation of advanced piezo-sensors based on CuInP2S6 nanocomposites.

Understanding and engineering spontaneous orientation polarization in organic light-emitting devices

Organic light-emitting devices (OLEDs) are a ubiquitous technology for displays with growing application in a variety of other spaces. The future success of this technology depends on further improvements in device efficiency and stability. One pathway for improvement relies on engineering molecular orientation in the organic thin films comprising an OLED. This review is focused on the subsequent spontaneous alignment of molecular electric dipole moments, known as spontaneous orientation polarization (SOP), a phenomenon observed for many common OLED materials. The magnitude of polarization fields associated with SOP rival what is experienced in an OLED under high injection and can significantly impact electronic and excitonic behavior. Here, we first review current work describing the mechanism for the formation of SOP, reflecting an interplay between several factors, such as molecular shape, intermolecular interactions, and processing conditions. We also consider several strategies to tune the polarization sign and magnitude, with emphasis on connecting observations to quantitative models of SOP formation. Building on this discussion of SOP in organic thin films, we review how polarization in OLED active layers impacts key aspects of device performance, including charge injection, luminescence efficiency, and stability. Finally, this review concludes with an outlook on areas of future development needed to realize broad control over SOP for a variety of applications, highlighting gaps in our current understanding of this phenomenon.

Spatial separation of spin currents in transition metal dichalcogenides

We theoretically predict spatial separation of spin-polarized ballistic currents in transition metal dichalcogenides (TMDs) due to trigonal warping. We quantify the effect in terms of spin polarization of charge carrier currents in a prototypical 3-terminal ballistic device where spin-up and spin-down charge carriers are collected by different leads. We show that the magnitude of the current spin polarization depends strongly on the charge carrier energy and the direction with respect to crystallographic orientations in the device. We study the (negative) effect of lattice imperfections and disorder on the observed spin polarization. Our investigation provides an avenue towards observing spin discrimination in a defect-free time reversal-invariant material.