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DOE OSTI2026

Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (ACS Appl. Mater. Interfaces 2026, 18, 15654-15664). The calculations model the interfacial energetics of two MnTe polymorphs — NiAs-MnTe (hexagonal, alpha phase) and ZnS-MnTe (cubic, gamma phase) — on InP(111) substrates with two surface terminations: In-terminated InP(111)A and P-terminated InP(111)B. This gives four interface configurations: NiAs on In-terminated (experimentally observed), NiAs on P-terminated (computed for comparison), ZnS on In-terminated (computed for comparison), and ZnS on P-terminated (experimentally observed). The dataset is organized into four calculation types, each covering all four polymorph/termination combinations: (i) Slabs: Pristine MnTe/InP heterostructure slabs used to compute total energies and interface energy densities (Eint) for all four configurations, as reported in Fig. 6 of the main text. (ii) Disorder: Same slab geometries with a P_Te + Te_P antisite defect pair introduced near the interface, used to assess chemical intermixing effects on interface stability (Fig. S8, SI). (iii) Strain: Pristine slab calculations with in-plane lattice parameters strained by -1% and +1% relative to the InP lattice constant, used to evaluate strain-dependent interface energetics (Fig. S9, SI). (iv) Charge_Density: Single-point calculations on the full heterostructure, the isolated InP slab, and the isolated MnTe slab at fixed geometry, used to compute differential charge density plots showing interfacial charge accumulation and depletion as a function of surface termination (Fig. S10, SI). Each calculation folder contains INCAR, KPOINTS, POSCAR, CONTCAR, OUTCAR, and POTCAR_info.txt (PAW potential information, excluding the full POTCAR due to VASP licensing restrictions). The calculations were performed using VASP 6.4.3 with PBE exchange-correlation, PAW potentials, a Hubbard correction of Ueff = 5 eV on Mn d-states, and A-type AFM spin initialization.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Three-beam rotational coherent anti-Stokes Raman spectroscopy thermometry in scattering environments

Three-beam rotational coherent anti-Stokes Raman scattering (CARS) measurements performed in highly scattering environments are susceptible to contamination by two-beam CARS signals generated by the pump–probe and Stokes–probe interactions at the measurement volume. If this occurs, differences in the Raman excitation bandwidth between the two-beam and three-beam CARS signals can add significant errors to the spectral analysis. This interference to the best of our knowledge has not been acknowledged in previous three-beam rotational CARS experiments, but may introduce measurement errors up to 25% depending on the temperature, amount of scattering, and differences between the two-beam and three-beam Raman excitation bandwidths. Here, the presence of two-beam CARS signal contamination was experimentally verified using a femtosecond–picosecond rotational CARS instrument in two scattering environments: (1) a fireball generated by a laboratory-scale explosion that contained particulate matter, metal fragments, and soot, and (2) a flow of air and small liquid droplets. A polarization scheme is presented to overcome this interference. By rotating the pump and Stokes polarizations +55° and –55° from the probe, respectively, the two-beam and three-beam CARS signals are orthogonally polarized and can be separated using a polarization analyzer. Using this polarization arrangement, the Raman-resonant three-beam CARS signal amplitude is reduced by a factor of 2.3 compared to the case where all polarizations are parallel. This method is successfully demonstrated in both scattering environments. A theoretical model is presented, and the temperature measurement error is studied for different experimental conditions. The criteria for when this interference may be present are discussed.

42 ENGINEERING↗

DOE OSTI2022

Toward an integrated platform for characterizing laser-driven, isochorically heated plasmas with 1 µm spatial resolution

Warm dense matter is a region of phase space that is of high interest to multiple scientific communities ranging from astrophysics to inertial confinement fusion. Further understanding of the conditions and properties of this complex state of matter necessitates experimental benchmarking of the current theoretical models. We discuss the development of an x-ray radiography platform designed to measure warm dense matter transport properties at large laser facilities such as the OMEGA Laser Facility. Our platform, Fresnel Diffractive Radiography, allows for high spatial resolution imaging of isochorically heated targets, resulting in notable diffractive effects at sharp density gradients that are influenced by transport properties such as thermal conductivity. We discuss initial results, highlighting the capabilities of the platform in measuring diffractive features with micron-level spatial resolution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Cross-polarized common-path temporal interferometry for high-sensitivity strong-field ionization measurements

Absolute density measurements of low-ionization-degree or low-density plasmas ionized by lasers are very important for understanding strong-field physics, atmospheric propagation of intense laser pulses, Lidar etc. A cross-polarized common-path temporal interferometer using balanced detection was developed for measuring plasma density with a sensitivity of ∼0.6 mrad, equivalent to a plasma density-length product of ∼2.6 × 10 13 cm −2 if using an 800 nm probe laser. By using this interferometer, we have investigated strong-field ionization yield versus intensity for various noble gases (Ar, Kr, and Xe) using 800 nm, 55 fs laser pulses with both linear (LP) and circular (CP) polarization. The experimental results were compared to the theoretical models of Ammosov-Delone-Krainov (ADK) and Perelomov-Popov-Terent’ev (PPT). We find that the measured phase change induced by plasma formation can be explained by the ADK theory in the adiabatic tunneling ionization regime, while PPT model can be applied to all different regimes. We have also measured the photoionization and fractional photodissociation of molecular (MO) hydrogen. By comparing our experimental results with PPT and MO-PPT models, we have determined the likely ionization pathways when using three different pump laser wavelengths of 800 nm, 400 nm, and 267 nm.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Scalable manufacturing of quantum light emitters in silicon under rapid thermal annealing

Quantum light sources play a fundamental role in quantum technologies ranging from quantum networking to quantum sensing and computation. The development of these technologies requires scalable platforms, and the recent discovery of quantum light sources in silicon represents an exciting and promising prospect for scalability. The usual process for creating color centers in silicon involves carbon implantation into silicon, followed by rapid thermal annealing. However, the dependence of critical optical properties, such as the inhomogeneous broadening, the density, and the signal-to-background ratio, on centers implantation steps is poorly understood. We investigate the role of rapid thermal annealing on the dynamic of the formation of single color centers in silicon. We find that the density and the inhomogeneous broadening greatly depend on the annealing time. We attribute the observations to nanoscale thermal processes occurring around single centers and leading to local strain fluctuations. Our experimental observation is supported by theoretical modeling based on first principles calculations. The results indicate that annealing is currently the main step limiting the scalable manufacturing of color centers in silicon.

42 ENGINEERING↗

DOE OSTI2023

Wide-field probing of silica laser-induced damage precursors by photoluminescence photochemical quenching

Here, we describe a wide-field approach to probe transient changes in photoluminescence (PL) of defects on silica surfaces. This technique allows simultaneous capture of spatially resolved PL with spontaneous quenching behavior. We attribute the quenching of PL intensity to photochemical reactions of surface defects and/or subsurface fractures with ambient molecules. Such quenching curves can be accurately reproduced by our theoretical model using two quenchable defect populations with different reaction rates. The fitting parameters of our model are spatially correlated to fractures in silica where point defects and mechanical stresses are known to be present, potentially indicating regions prone to laser-induced damage growth. We believe that our approach allows rapid spatial resolved identification of damage prone morphology, providing a new pathway to fast, non-destructive predictions of laser-induced damage growth.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Interplay between gain and loss in arrays of nonlinear plasmonic nanoparticles: toward parametric downconversion and amplification

With the help of a theoretical model and finite-difference time-domain (FDTD) simulations based on the hydrodynamic–Maxwell model, we examine the effect of difference-frequency generation (DFG) in an array of L-shaped metal nanoparticles (MNPs) characterized by intrinsic plasmonic nonlinearity. The outcomes of the calculations reveal the spectral interplay between gain and loss in the vicinity of the fundamental frequency of the localized surface plasmon resonances. Subsequently, we identify different array thicknesses and pumping regimes facilitating parametric amplification and spontaneous parametric downconversion. Our results suggest that the parametric amplification regime becomes feasible on a scale of hundreds of nanometers and spontaneous parametric downconversion on the scale of tens of nanometers, opening up new exciting opportunities for developing building blocks of photonic metasurfaces.

Shah, Syed A.↗

DOE OSTI2024

Spatiotemporal Bragg gratings forming inside a nonlinear dispersive medium

We show that a spatiotemporal Bragg grating can be created inside a nonlinear dispersive medium (such as silica fibers) by launching a periodic train of pump pulses that travel as fundamental solitons. We develop a theoretical model and use it to find the band structure of such gratings. We study the interaction of a probe pulse with the Bragg grating, both within and outside of momentum gaps. We also show that a photonic analog of the Anderson localization is possible when a disorder is introduced into a spatiotemporal Bragg grating.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Twist-engineered phonon polaritons in α − V 2 O 5

The advent of layered materials has unveiled new opportunities for tailoring electromagnetic waves at the subwavelength scale, particularly through the study of polaritons, a hybrid light–matter excitation. In this context, twist-optics, which investigates the optical properties of twisted stacks of van der Waals (vdW) layered specimens, has emerged as a powerful tool. Here, we explore the tunability of phonon polaritons in α-V 2 O 5 via interlayer twisting using scanning nano-infrared (IR) imaging. We show that the polaritonic response can be finely adjusted by varying their interlayer electromagnetic coupling, allowing for precise control over the propagation direction and phase transition from open unidirectional iso-frequency contours to closed elliptic geometries. Furthermore, our experimental results, in conjugate with theoretical modeling, reveal the mechanisms underpinning this tunability, highlighting the role of twist-induced nano-light modifications for advanced nanophotonic control at the nanoscale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Shadow of a laser beam

Light, being massless, casts no shadow; under ordinary circumstances, photons pass right through each other unimpeded. Here, we demonstrate a laser beam acting like an object — the beam casts a shadow upon a surface when the beam is illuminated by another light source. We observe a regular shadow in the sense it can be seen by the naked eye, it follows the contours of the surface it falls on, and it follows the position and shape of the object (the laser beam). Specifically, we use a nonlinear optical process involving four atomic levels of ruby. We are able to control the intensity of a transmitted laser beam by applying another perpendicular laser beam. We experimentally measure the dependence of the contrast of the shadow on the power of the laser beam, finding a maximum of approximately 22%, similar to that of a shadow of a tree on a sunny day. We provide a theoretical model that predicts the contrast of the shadow. This work opens new possibilities for fabrication, imaging, and illumination.

47 OTHER INSTRUMENTATION↗

DOE OSTI2025

Single-shot spatiotemporal plasma density measurements with a chirped probe pulse

In this work, we present the development and demonstration of a diagnostic for the measurement of the spatial and temporal evolution of plasma density in a single shot. Single-shot Advanced Plasma Probe HolographIc REconstruction (SAPPHIRE) utilizes a chirped probe pulse, a diffractive optical element, a self-referenced interferometer, and an interference bandpass filter to achieve high-fidelity electron density measurements suitable for underdense plasmas that exhibit cylindrical symmetry. The method overcomes limitations in conventional diagnostics, such as reliance on shot-to-shot reproducibility, while capturing plasma dynamics on picosecond timescales with micron-level spatial resolution. The capabilities of SAPPHIRE are demonstrated through measurements of laser-driven plasma channels in helium–nitrogen gas jets. SAPPHIRE demonstrates the formation and expansion of plasma channels in a single shot and the propagation of supersonic ionization fronts while revealing shot-to-shot variations in the plasma profiles. Experimental results are validated against theoretical models and scaling laws, underscoring the robustness and accuracy of this technique. By enabling ultrafast, high-resolution plasma diagnostics in a single exposure, SAPPHIRE represents a transformative advancement in plasma measurement technology.

Grace, Elizabeth S. [Lawrence Livermore National L↗

DOE OSTI2025

Specificity and tunability of efflux pumps: A new role for the proton gradient?

Efflux pumps that transport antibacterial drugs out of bacterial cells have broad specificity, commonly leading to broad spectrum resistance and limiting treatment strategies for infections. It remains unclear how efflux pumps can maintain this broad spectrum specificity to diverse drug molecules while limiting the efflux of other cytoplasmic content. We have investigated the origins of this broad specificity using theoretical models informed by the experimentally determined structural and kinetic properties of efflux pumps. We developed a set of mathematical models describing operation of efflux pumps as a discrete cyclic stochastic process across a network of states characterizing pump conformations and the presence/absence of bound ligands and protons. These include a minimal three-state model that lends itself to clear analytic calculations as well as a five-state model that relaxes some of the simpler model’s most strict assumptions. We found that the pump specificity is determined not solely by the drug affinity to the pump–as is commonly assumed–but it is also directly affected by the periplasmic pH and the transmembrane potential. Therefore, changes to the proton concentration gradient and voltage drop across the membrane can influence how effective the pump is at extruding a particular drug molecule. Furthermore, we found that while both the proton concentration gradient across the membrane and the transmembrane potential contribute to the thermodynamic force driving the pump, their effects on the efflux enter not strictly in a combined proton motive force. Rather, they have two distinguishable effects on the overall throughput. These results highlight the unexpected effects of thermodynamic driving forces out of equilibrium and illustrate how efflux pump structure and function are conducive to the emergence of multidrug resistance.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Driving forces for particle-based crystallization: From experiments to theory and simulations

The multi-step crystallization processes involving the formation of stable building blocks that subsequently assemble into a crystal are ubiquitous in mineral formation and biomineralization and are particularly attractive in materials synthesis. Utilizing these pathways offers the approach to overcoming the restrictions on the expression of various crystal faces imposed by the interfacial energy during monomer-by-monomer growth to unlock the breadth of architectures with unique properties. Further, controlling particle-based crystallization proved challenging despite its promise due to the complex interdependence of interfacial forces and their non-linear dependence on synthesis parameters. Here, the status of the development of state-of-the-art approaches to measuring interparticle forces and predictive theoretical models of particle-based crystallization are reviewed.

36 MATERIALS SCIENCE↗

DOE OSTI2024

A brief review on strain engineering of ferroelectric K x Na 1- x NbO 3 epitaxial thin films: Insights from phase-field simulations

Strains play a pivotal role in determining the phase equilibrium, domain configuration, and functional properties of the low-dimensional ferroelectrics. There is growing interest in the strain engineering of ferroelectric K x Na 1- x NbO 3 (KNN) epitaxial thin films, which exhibit excellent physical properties and promise as eco-friendly alternatives to lead-based ferroelectrics for microdevice applications. Further, advances have been made in understanding the phase equilibria and transitions, domains and domain walls, and their relations to the physical properties of KNN epitaxial thin films using a combination of experiments and theoretical modeling, particularly phase-field simulations. Here, we review recent progress in these aspects and showcase the phase-field method for establishing strain phase diagrams, elucidating the domain and domain wall structures at equilibrium, and predicting the structure–property relationships in ferroelectric KNN thin films. We also discuss challenges and opportunities to further advance our understanding of KNN thin films and potentially unlock new functionalities by leveraging phase-field simulations.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Evaluated Nuclear Structure Data File (ENSDF)

Contains recommended nuclear structure and decay data for all the known nuclides, which are obtained following a critical review of all available experimental data, supplemented with systematic trend studies and theoretical models. ENSDF data include (i) nuclear level properties, such as observation source, energy, half-life, decay modes, spin and parity; (ii) gamma ray energies, intensities, multipolarities, mixing ratios and conversion coefficients; (iii) nuclear radiation energy and intensity as well as radiation-specific data for different radiation types, such as such as gammas, alphas, betas and neutrons. Data for about 220 nuclides are fully evaluated each year; additionally, many datasets are partially updated each year. Nearly all the evaluation work is supported by the US Nuclear Data Program. The National Nuclear Data Center at Brookhaven National Laboratory is responsible for coordinating the evaluation effort as well as its web and journal dissemination.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Study of Fluctuations in Undulator Radiation in the IOTA Ring at Fermilab

We study turn-by-turn fluctuations in the number of emitted photons in an undulator, installed in the IOTA electron storage ring at Fermilab, with an InGaAs PIN photodiode and an integrating circuit. In this paper, we present a theoretical model for the experimental data from previous similar experiments and in our present experiment, we attempt to verify the model in an independent and a more systematic way. Moreover, in our experiment we consider the regime of very small fluctuation when the contribution from the photon shot noise is significant, whereas we believe it was negligible in the previous experiments. Accordingly, we present certain critical improvements in the experimental setup that let us measure such a small fluctuation.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Snowmass 2021 cross frontier report: Dark matter complementarity

The fundamental nature of Dark Matter is a central theme of the Snowmass 2021 process, extending across all frontiers. In the last decade, advances in detector technology, analysis techniques and theoretical modeling have enabled a new generation of experiments and searches while broadening the types of candidates we can pursue. Over the next decade, there is great potential for discoveries that would transform our understanding of dark matter. In the following, we outline a road map for discovery developed in collaboration among the frontiers. A strong portfolio of experiments that delves deep, searches wide, and harnesses the complementarity between techniques is key to tackling this complicated problem, requiring expertise, results, and planning from all Frontiers of the Snowmass 2021 process.

Boveia, Antonio [The Ohio State Univ., Columbus, O↗

DOE OSTI2022

Les Houches Lectures on Indirect Detection of Dark Matter

These lectures, presented at the 2021 Les Houches Summer School on Dark Matter, provide an introduction to key methods and tools of indirect dark matter searches, as well as a status report on the field circa summer 2021. Topics covered include the possible effects of energy injection from dark matter on the early universe, methods to calculate both the expected energy distribution and spatial distribution of particles produced by dark matter interactions, an outline of theoretical models that predict diverse signals in indirect detection, and a discussion of current constraints and some claimed anomalies. These notes are intended as an introduction to indirect dark matter searches for graduate students, focusing primarily on intuition-building estimates and useful concepts and tools.

Slatyer, Tracy↗