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At least 1,009 records · Page 56

Second Harmonic Generation Electric Field Triplet Interferometry for Absolute Phasing

We report second harmonic generation (SHG) electric field triplet interferometry performed using three mutually coherent ultrafast pulses in a common path with controllable relative phases, namely, the light fields of a sample signal (SI), a reference oscillator (RO), and a local oscillator (LO). The ROLO phase determined from the interference of the light fields produced by two quartz wafers is subtracted from the phase determined from the SIROLO interferogram to yield the signal phase, ϕ SI . The new method also calibrates the measured SHG intensity from a given sample internally by sending the fundamental light field reflected from the sample into one of the quartz wafers in the ROLO element. The approach avoids having to exchange the sample against a reference material with a known χ(2) value or known phase and accounts on-the-fly for situations where the reflected fundamental light field intensity changes with experimental conditions. The new method is successfully benchmarked against z-cut α-quartz, fused silica held at its point of zero charge, and hematite nanolayers in air, across three different interferometers. Furthermore, the approach should be applicable for other second-order nonlinear spectroscopies, such as vibrational or electronic sum-frequency generation.

Interfaces↗

Multiphoton and Harmonic Imaging of Microarchitected Materials

Microadditive manufacturing has revolutionized the production of complex, nano- to microscale components across various fields. This work investigates two-photon (2P) and three-photon (3P) fluorescence imaging, as well as third-harmonic generation (THG) microscopy, to examine periodic microarchitected lattice structures fabricated using multiphoton lithography (MPL). By immersing the structures in refractive index matching fluids, we demonstrate high-fidelity 3D reconstructions of both fluorescent structures using 2P and 3P microscopy as well as low-fluorescence structures using THG microscopy. These results show that multiphoton fluorescence (MPF) imaging offers reduced signal decay with respect to depth compared to single-photon techniques in the examined structures. We further demonstrate the ability to nondestructively identify intentional internal modifications of the structure that are not immediately visible with scanning electron microscope (SEM) images and compression-induced fractures, highlighting the potential of these techniques for quality control and defect detection in microadditively manufactured components.

36 MATERIALS SCIENCE↗

Hybrid Bismuth Halide with Rich Polymorphism and Second Harmonic Generation Response

Hybrid structures have emerged as a promising class of optical materials, due to their ability to couple the robustness of inorganic and the tunability of organic compounds. However, their application in nonlinear optics (NLO) remains limited, largely due to underexplored factors that drive the formation of noncentrosymmetric structures and NLO property characterization. In this work, we explore the formation, structural and temperature polymorphism, and optical properties of the (Et 3 NH) 3 Bi 2 Br 9 composition, which crystallizes as either noncentrosymmetric or centrosymmetric polymorph. Structural analysis showed that the alignment of [Bi 2 Br 9 ] 3– units dictates the symmetry of phases, as well as the nonlinear optical properties, with the triclinic polymorph exhibiting a second harmonic generation (SHG) response both in visible and IR regions (1.29 × KH 2 PO 4 and 0.08 × AgGaS 2 ). Thermal analysis reveals polymorphic phase transitions and low melting points, making them melt-processable and ionic liquid candidates.

36 MATERIALS SCIENCE↗

Ultrafast Optical Modulation of Second- and Third-Harmonic Generation from Cut-Disk-Based Metasurfaces

We design and fabricate a metasurface composed of gold cut-disk resonators that exhibits a strong coherent nonlinear response. We experimentally demonstrate all-optical modulation of both second- and third-harmonic signals on a subpicosecond time scale. Pump probe experiments and numerical models show that the observed effects are due to the ultrafast response of the electronic excitations in the metal under external illumination. These effects pave the way for the development of novel active nonlinear metasurfaces with controllable and switchable coherent nonlinear response.

metasurfaces↗

Structure Tuning, Strong Second Harmonic Generation Response, and High Optical Stability of the Polar Semiconductors Na 1- x K x AsQ 2

We report the mixed cation compounds Na 1-x K x AsSe 2 (x = 0.8, 0.65, 0.5) and Na 0.1 K 0.9 AsS 2 crystallize in the polar noncentrosymmetric space group Cc. The AAsQ(2) (A = alkali metals, Q = S, Se) family features one-dimensional (1D) 1 / ∞ [AQ 2 - ] chains comprising corner-sharing pyramidal AQ 3 units in which the packing of these chains is dependent on the alkali metals. The parallel 1 / ∞ [AQ(2) - ] chains interact via short As ∙∙∙Se contacts, which increase in length when the fraction of K atoms is increased. The increase in the As ∙∙∙Se interchain distance increases the band gap from 1.75 eV in γ-NaAsSe 2 to 2.01 eV in Na 0.35 K 0.65 AsSe 2 , 2.07 eV in Na 0.2 K 0.8 AsSe 2 , and 2.18 eV in Na 0.1 K 0.9 AsS 2 . The Na 1-x K x AsSe 2 (x = 0.8, 0.65) compounds melt congruently at approximately 316 °C. Wavelength-dependent second harmonic generation (SHG) measurements on powder samples of Na 1-x K x AsSe 2 (x = 0.8, 0.65, 0.5) and Na 0.1 K 0.9 AsS 2 suggest that Na 0.2 K 0.8 AsSe 2 and Na 0.1 K 0.9 AsS 2 have the highest SHG response and exhibit significantly higher laser-induced damage thresholds (LIDTs). Theoretical SHG calculations on Na 0.5 K 0.5 AsSe 2 confirm its SHG response with the highest value of d 33 = 22.5 pm/V χ 333 (2) = 45.0 pm/V). The effective nonlinearity for a randomly oriented powder is calculated to be d eff = 18.9 pm/V χ eff (2) = 37.8 pm/V), which is consistent with the experimentally obtained value of d eff = 16.5 pm/V χ eff (2) = 33.0 pm/V). Three-photon absorption is the dominant mechanism for the optical breakdown of the compounds under intense excitation at 1580 nm, with Na 0.2 K 0.8 AsSe 2 exhibiting the highest stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

We propose a general procedure for the numerical calculation of the harmonic vibrational frequencies that is based on internal coordinates and Wilson’s GF methodology via double differentiation of the energy. The internal coordinates are defined as the geometrical parameters of a Z-matrix structure, thus avoiding issues related to their redundancy. Linear arrangements of atoms are described using a dummy atom of infinite mass. The procedure has been automated in FORTRAN90 and its main advantage lies in the nontrivial reduction of the number of single-point energy calculations needed for the construction of the Hessian matrix when compared to the corresponding number using double differentiation in Cartesian coordinates. For molecules of C 1 symmetry the computational savings in the energy calculations amount to 36N – 30, where N is the number of atoms, with additional savings when symmetry is present. Typical applications for small and medium size molecules in their minimum and transition state geometries as well as hydrogen bonded clusters (water dimer and trimer) are presented. Finally, in all cases the frequencies based on internal coordinates differ on average by <1 cm –1 from those obtained from Cartesian coordinates.

Miliordos, Evangelos↗

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

Quantum mechanics/molecular mechanics (QM/MM) simulations provide an efficient avenue for studying reactions catalyzed in zeolite systems; however, the accuracy of such calculations is highly dependent on the zeolite MM parameters used. Previously reported parameters (P1), which were chosen to minimize the root mean square (RMS) deviations of adsorption energies compared with full QM ωB97X-D/6-31+G** adsorption energies, are shown to overestimate binding energies compared with experimental values, particularly for larger substrates. To address this issue, a new parameter set (P2) is derived by rescaling the previously reported characteristic energies of the Lennard-Jones potential in P1. The accuracy of the thermal correction for adsorption enthalpies determined by the rigid rotor-harmonic oscillator approximation (RRHO) is examined and shown to be improved by treating low-lying vibrational modes as free translational and rotational modes via a quasi-RRHO model. Here, with P2 and quasi-RRHO, adsorption energies calculated with QM/MM agree with experimental values with an RMS error of 1.8 kcal/mol for both nonpolar and polar molecules adsorbed in MFI, H-MFI, and H-BEA. By contrast, the RMS error for the same test sets obtained using parameter set P1 is 8.3 kcal/mol. Glucose-fructose isomerization catalyzed by Sn-BEA is taken as an example to demonstrate that improved values for apparent activation energies can be obtained using the methodology reported here. With parameter set P2, the apparent activation energy calculated with QM/MM reproduces the experimental value to within 1 kcal/mol. By contrast, using parameter set P1, the error is -12.9 kcal/mol. (Graph Presented).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probing Interfacial Electronic States in CdSe Quantum Dots using Second Harmonic Generation Spectroscopy

Understanding and rationally controlling the properties of nanomaterial surfaces is a rapidly expanding field of research due to the dramatic role they play on the optical and electronic properties vital to light harvesting, emitting and detection technologies. This information is essential to the continued development of synthetic approaches designed to tailor interfaces for optimal nanomaterial based device performance. In this work, closely spaced electronic excited states in model CdSe quantum dots (QDs) are resolved using second harmonic generation (SHG) spectroscopy, and the corresponding contributions from surface species to these states are assessed. Two distinct spectral features are observed in the SHG spectra, which are not readily identified in linear absorption and photoluminescence excitation spectra. These features include a weak band at 395 6 nm, which coincides with transitions to the 2S1/2 1Se state, and a much more pronounced band at 423 4 nm arising from electronic transitions to the 1P3/2 1Pe state. Chemical modification of the QD surfaces through oxidation resulted in disappearance of the SHG band corresponding to the 1P3/2 1Pe state, indicating prominent surface contributions. Signatures of deep trap states localized on the surfaces of the QDs are also observed. We further find that the SHG signal intensities depend strongly on the electronic states being probed and their relative surface contributions, thereby offering additional insight into the surface specificity of SHG signals from QDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Global Simulation of Electron Cyclotron Harmonic Wave Instability in a Storm-Time Magnetosphere

Electron cyclotron harmonic (ECH) waves are electrostatic emissions between the ECHs and play a dominant role for precipitating energetic electrons in the magnetotail. Statistically, the ECH wave intensity is stronger at nightside and dawnside than at dayside and duskside. In this study, we, for the first time, simulate the global ECH wave evolution during a geomagnetic storm event using Ring current Atmosphere interactions Model with Self-Consistent Magnetic field (RAM-SCB) combined with a linear growth rate solver.We find that the simulation results are generally consistent with the statistical and real-time observations. The ECH wave instability is much stronger at nightside and dawnside, compared to the instability at dayside and duskside. Before a geomagnetic storm (quiet time), the unstable regions of the ECH waves lie beyond $5R_E$ with a weak instability level. During the main phase of a geomagnetic storm, the unstable regions can extend to a lower altitude $(3R_E)$ with a strong instability level. Finally, during the recovery phase, the unstable regions return to $5$ ~ $6R_E$. We also find that the inner boundary of unstable ECH wave regions is coincident with the plasmapause location during the whole geomagnetic storm event.

79 ASTRONOMY AND ASTROPHYSICS↗

Realization of a three-dimensional spin–anisotropic harmonic honeycomb iridate

Spin and orbital quantum numbers play a key role in the physics of Mott insulators, but in most systems they are connected only indirectly—via the Pauli exclusion principle and the Coulomb interaction. Iridium-based oxides (iridates) introduce strong spin–orbit coupling directly, such that these numbers become entwined together and the Mott physics attains a strong orbital character. In the layered honeycomb iridates this is thought to generate highly spin–anisotropic magnetic interactions, coupling the spin to a given spatial direction of exchange and leading to strongly frustrated magnetism. Here we report a new iridate structure that has the same local connectivity as the layered honeycomb and exhibits striking evidence for highly spin–anisotropic exchange. The basic structural units of this material suggest that a new family of three-dimensional structures could exist, the ‘harmonic honeycomb’ iridates, of which the present compound is the first example.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Higher harmonics in planar Hall effect induced by cluster magnetic multipoles

Antiferromagnetic (AFM) materials are attracting tremendous attention due to their spintronic applications and associated novel topological phenomena. However, detecting and identifying the spin configurations in AFM materials are quite challenging due to the absence of net magnetization. Herein, we report the practicality of utilizing the planar Hall effect (PHE) to detect and distinguish “cluster magnetic multipoles” in AFM Nd 2 Ir 2 O 7 (NIO-227) fully strained films. By imposing compressive strain on the spin structure of NIO-227, we artificially induced cluster magnetic multipoles, namely dipoles and A 2 - and T 1 -octupoles. Importantly, under magnetic field rotation, each magnetic multipole exhibits distinctive harmonics of the PHE oscillation. Moreover, the planar Hall conductivity has a nonlinear magnetic field dependence, which can be attributed to the magnetic response of the cluster magnetic octupoles. Our work provides a strategy for identifying cluster magnetic multipoles in AFM systems and would promote octupole-based AFM spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Harmonic to anharmonic tuning of moiré potential leading to unconventional Stark effect and giant dipolar repulsion in WS 2 /WSe 2 heterobilayer

Excitonic states trapped in harmonic moiré wells of twisted heterobilayers is an intriguing testbed for exploring many-body physics. However, the moiré potential is primarily governed by the twist angle, and its dynamic tuning remains a challenge. Here we demonstrate anharmonic tuning of moiré potential in a WS 2 /WSe 2 heterobilayer through gate voltage and optical power. A gate voltage can result in a local in-plane perturbing field with odd parity around the high-symmetry points. This allows us to simultaneously observe the first (linear) and second (parabolic) order Stark shift for the ground state and first excited state, respectively, of the moiré trapped exciton - an effect opposite to conventional quantum-confined Stark shift. Depending on the degree of confinement, these excitons exhibit up to twenty-fold gate-tunability in the lifetime (100 to 5 ns). Also, exciton localization dependent dipolar repulsion leads to an optical power-induced blueshift of ~ 1 meV/μW - a five-fold enhancement over previous reports.

42 ENGINEERING↗

Surface structure of water from soft X-ray second harmonic generation

The microscopic structure of water’s surface is crucial to many natural and industrial processes, but studying its hydrogen bond (H-bond) network directly remains challenging due to the required interfacial sensitivity of experimental techniques. By leveraging advances in flat liquid sheet microjets and terawatt-scale attosecond soft X-ray pulses from the LCLS X-ray free electron laser, we employed soft X-ray second harmonic generation (SXSHG) spectroscopy to examine the liquid water/vapor interface. SXSHG combines the elemental selectivity of X-ray spectroscopies with the surface selectivity of SHG and gives access to the electronic structure of interfacial species. Here, we show the SXSHG spectrum differs from bulk water’s X-ray absorption, with its peak shifted several eV, indicating a vastly different electronic environment at the interface as compared to the bulk. First-principles electronic structure calculations show the signal is highly sensitive to H-bond interactions, such as water molecules accepting a single H-bond, which are surface abundant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coherent soft X-ray pulses from an echo-enabled harmonic generation free-electron laser

It is known that X-ray free-electron lasers (FELs), which amplify light emitted by a relativistic electron beam, are extending nonlinear optical techniques to shorter wavelengths, adding element specificity by exciting and probing electronic transitions from core levels. These techniques would benefit tremendously from having a stable FEL source, generating spectrally pure and wavelength-tunable pulses. Here, we show that such requirements can be met by operating the FEL in the so-called echo-enabled harmonic generation (EEHG) configuration. Here, two external conventional lasers are used to precisely tailor the longitudinal phase space of the electron beam before emission of X-rays. We demonstrate high-gain EEHG lasing producing stable, intense, nearly fully coherent pulses at wavelengths as short as 5.9 nm (~211 eV) at the FERMI FEL user facility. Low sensitivity to electron-beam imperfections and observation of stable, narrow-band, coherent emission down to 2.6 nm (~474 eV) make the technique a prime candidate for generating laser-like pulses in the X-ray spectral region, opening the door to multidimensional coherent spectroscopies at short wavelengths.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Giant nonreciprocal second-harmonic generation from antiferromagnetic bilayer CrI 3

Layered antiferromagnetism is the spatial arrangement of ferromagnetic layers with antiferromagnetic interlayer coupling. The van der Waals magnet chromium triiodide (CrI 3 ) has been shown to be a layered antiferromagnetic insulator in its few-layer form, opening up opportunities for various functionalities in electronic and optical devices. Here we report an emergent nonreciprocal second-order nonlinear optical effect in bilayer CrI 3 . The observed second-harmonic generation (SHG; a nonlinear optical process that converts two photons of the same frequency into one photon of twice the fundamental frequency) is several orders of magnitude larger than known magnetization-induced SHG and comparable to the SHG of the best (in terms of nonlinear susceptibility) two-dimensional nonlinear optical materials studied so far (for example, molybdenum disulfide). We show that although the parent lattice of bilayer CrI 3 is centrosymmetric, and thus does not contribute to the SHG signal, the observed giant nonreciprocal SHG originates only from the layered antiferromagnetic order, which breaks both the spatial-inversion symmetry and the time-reversal symmetry. Furthermore, polarization-resolved measurements reveal underlying C 2h crystallographic symmetry—and thus monoclinic stacking order—in bilayer CrI 3 , providing key structural information for the microscopic origin of layered antiferromagnetism. Finally, our results indicate that SHG is a highly sensitive probe of subtle magnetic orders and open up possibilities for the use of two-dimensional magnets in nonlinear and nonreciprocal optical devices.

36 MATERIALS SCIENCE↗

A harmonized global nighttime light dataset 1992–2018

Nighttime light (NTL) data from the Defense Meteorological Satellite Program (DMSP)/Operational Linescan System (OLS) and the Visible Infrared Imaging Radiometer Suite (VIIRS) on the Suomi National Polar-orbiting Partnership satellite provide a great opportunity for monitoring human activities from regional to global scales. Despite the valuable records of nightscape from DMSP (1992–2013) and VIIRS (2012–2018), the potential of the historical archive of NTL observations has not been fully explored because of the severe inconsistency between DMSP and VIIRS. In this study, we generated an integrated and consistent NTL dataset at the global scale by harmonizing the inter-calibrated NTL observations from the DMSP data and the simulated DMSP-like NTL observations from the VIIRS data. The generated global DMSP NTL time-series data (1992–2018) show consistent temporal trends. This temporally extended DMSP NTL dataset provides valuable support for various studies related to human activities such as electricity consumption and urban extent dynamics.

54 ENVIRONMENTAL SCIENCES↗

HP-LSP: A reference of land surface phenology from fused Harmonized Landsat and Sentinel-2 with PhenoCam data

Abstract Land surface phenology (LSP) products are currently of large uncertainties due to cloud contaminations and other impacts in temporal satellite observations and they have been poorly validated because of the lack of spatially comparable ground measurements. This study provided a reference dataset of gap-free time series and phenological dates by fusing the Harmonized Landsat 8 and Sentinel-2 (HLS) observations with near-surface PhenoCam time series for 78 regions of 10 × 10 km 2 across ecosystems in North America during 2019 and 2020. The HLS-PhenoCam LSP (HP-LSP) reference dataset at 30 m pixels is composed of: (1) 3-day synthetic gap-free EVI2 (two-band Enhanced Vegetation Index) time series that are physically meaningful to monitor the vegetation development across heterogeneous levels, train models (e.g., machine learning) for land surface mapping, and extract phenometrics from various methods; and (2) four key phenological dates (accuracy ≤5 days) that are spatially continuous and scalable, which are applicable to validate various satellite-based phenology products (e.g., global MODIS/VIIRS LSP), develop phenological models, and analyze climate impacts on terrestrial ecosystems.

Science & Technology - Other Topics↗

Harmonized geospatial data to support infrastructure siting feasibility planning for energy system transitions

Climate change, energy system transitions, and socioeconomic change are compounding influences affecting the growth of electricity demand. While energy efficiency initiatives and distributed resources can address a significant amount of this demand, the United States will likely still need new utility-scale generation resources. The energy sector uses capacity expansion planning models to determine the aggregate need for new generation, but these models are typically at the state or regional scale and are not equipped to address the wide range of location- and technology-specific issues that are increasingly a factor in power plant siting. To help address these challenges, we have developed the Geospatial Raster Input Data for Capacity Expansion Regional Feasibility (GRIDCERF) data package, a high-resolution product to evaluate siting suitability for renewable and non-renewable power plants in the conterminous United States. GRIDCERF offers 264 suitability layers for use with 56 power plant technologies in a harmonized format that can be easily ingested by geospatially-enabled modeling software allowing for customization to robustly address science objectives when evaluating varying future conditions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗