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At least 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Magnetic-Field-Driven Electron Dynamics in Graphene

Graphene exhibits unique optoelectronic properties originating from the band structure at the Dirac points. It is an ideal model structure to study the electronic and optical properties under the influence of the applied magnetic field. In graphene, electric field, laser pulse, and voltage can create electron dynamics which is influenced by momentum dispersion. However, computational modeling of momentum-influenced electron dynamics under the applied magnetic field remains challenging. In this work, we perform computational modeling of the photoexcited electron dynamics achieved in graphene under an applied magnetic field. Our results show that magnetic field leads to local deviation from momentum conservation for charge carriers. With the increasing magnetic field, the delocalization of electron probability distribution increases and forms a cyclotron-like trajectory. Our work facilitates understanding of momentum resolved magnetic field effect on non-equilibrium properties of graphene, which is critical for optoelectronic and photovoltaic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Angle-resolved polarimetry of hybrid perovskite emission for photonic technologies

Coupling between light and matter strongly depends on the polarization of the electromagnetic field and the nature of excitations in a material. As hybrid perovskites emerge as a promising class of materials for light-based technologies such as LEDs, LASERs, and photodetectors, it is critical to understand how their microstructure changes the intrinsic properties of the photon emission process. While the majority of optical studies have focused on the spectral content, quantum efficiency and lifetimes of emission in various hybrid perovskite thin films and nanostructures, few studies have investigated other properties of the emitted photons such as polarization and emission angle. Here, we use angle-resolved cathodoluminescence microscopy to access the full polarization state of photons emitted from large-grain hybrid perovskite films with spatial resolution well below the optical diffraction limit. In this work, mapping these Stokes parameters as a function of the angle at which the photons are emitted from the thin film surface, we reveal the effect of a grain boundary on the degree of polarization and angle at which the photons are emitted. Such studies of angle- and polarization-resolved emission at the single grain level are necessary for future development of perovskite-based flat optics, where effects of grain boundaries and interfaces need to be mitigated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Rational design of efficient defect-based quantum emitters

Single-photon emitters are an essential component of quantum networks, and defects or impurities in semiconductors are a promising platform to realize such quantum emitters. Here, we present a model that encapsulates the essential physics of coupling to phonons, which governs the behavior of real single-photon emitters, and critically evaluate several approximations that are commonly utilized. Emission in the telecom wavelength range is highly desirable, but our model shows that nonradiative processes are greatly enhanced at these low photon energies, leading to a decrease in efficiency. Our results suggest that reducing the phonon frequency is a fruitful avenue to enhance the efficiency.

Optics↗
DOE OSTI2020

Nonadiabatic coupling of the dynamical structure to the superconductivity in YSr 2 Cu 2.75 Mo 0.25 O 7.54 and Sr 2 CuO 3.3

A crucial issue in cuprates is the extent and mechanism of the coupling of the lattice to the electrons and the superconductivity. Here we report Cu K edge extended X-ray absorption fine structure measurements elucidating the internal quantum tunneling polaron (iqtp) component of the dynamical structure in two heavily overdoped superconducting cuprate compounds, tetragonal YSr 2 Cu 2.75 Mo 0.25 O 7.54 with superconducting critical temperature, T c = 84 K and hole density p = 0.3 to 0.5 per planar Cu, and the tetragonal phase of Sr 2 CuO 3.3 with T c = 95 K and p = 0.6. In YSr 2 Cu 2.75 Mo 0.25 O 7.54 changes in the Cu-apical O two-site distribution reflect a sequential renormalization of the double-well potential of this site beginning at T c , with the energy difference between the two minima increasing by ~6 meV between T c and 52 K. Sr 2 CuO 3.3 undergoes a radically larger transformation at T c , >1-Å displacements of the apical O atoms. The principal feature of the dynamical structure underlying these transformations is the strongly anharmonic oscillation of the apical O atoms in a double-well potential that results in the observation of two distinct O sites whose Cu–O distances indicate different bonding modes and valence-charge distributions. The coupling of the superconductivity to the iqtp that originates in this nonadiabatic coupling between the electrons and lattice demonstrates an important role for the dynamical structure whereby pairing occurs even in a system where displacements of the atoms that are part of the transition are sufficiently large to alter the Fermi surface. The synchronization and dynamic coherence of the iqtps resulting from the strong interactions within a crystal would be expected to influence this process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High-energy synchrotron flares powered by strongly radiative relativistic magnetic reconnection: 2D and 3D PIC simulations

ABSTRACT The time evolution of high-energy synchrotron radiation generated in a relativistic pair plasma energized by reconnection of strong magnetic fields is investigated with 2D and 3D particle-in-cell (PIC) simulations. The simulations in this 2D/3D comparison study are conducted with the radiative PIC code OSIRIS, which self-consistently accounts for the synchrotron radiation reaction on the emitting particles, and enables us to explore the effects of synchrotron cooling. Magnetic reconnection causes compression of the plasma and magnetic field deep inside magnetic islands (plasmoids), leading to an enhancement of the flaring emission, which may help explain some astrophysical gamma-ray flare observations. Although radiative cooling weakens the emission from plasmoid cores, it facilitates additional compression there, further amplifying the magnetic field B and plasma density n, and thus partially mitigating this effect. Novel simulation diagnostics utilizing 2D histograms in the n-B space are developed and used to visualize and quantify the effects of compression. The n-B histograms are observed to be bounded by relatively sharp power-law boundaries marking clear limits on compression. Theoretical explanations for some of these compression limits are developed, rooted in radiative resistivity or 3D kinking instabilities. Systematic parameter-space studies with respect to guide magnetic field, system size, and upstream magnetization are conducted and suggest that stronger compression, brighter high-energy radiation, and perhaps significant quantum electrodynamic effects such as pair production, may occur in environments with larger reconnection-region sizes and higher magnetization, particularly when magnetic field strengths approach the critical (Schwinger) field, as found in magnetar magnetospheres.

Schoeffler, K. M. (ORCID:0000000276447381)↗
NASA NTRS2019

GaN/AlGaN Avalanche Photodiode Detectors for High Performance Ultraviolet Sensing Applications

The shorter wavelengths of the ultraviolet (UV) band enable detectors to operate with increased spatial resolution, variable pixel sizes, and large format arrays, benefitting a variety of NASA, defense, and commercial applications. AlxGa1-xN semiconductor alloys, which have attracted much interest for detection in the UV spectral region, have been shown to enable high optical gains, high sensitivities with the potential for single photon detection, and low dark current performance in ultraviolet avalanche photodiodes (UV-APDs). We are developing GaN/AlGaN UV-APDs with large pixel sizes that demonstrate consistent and uniform device performance and operation. These UV-APDs are fabricated through high quality metal organic chemical vapor deposition (MOCVD) growth on lattice-matched, low dislocation density GaN substrates with optimized material growth and doping parameters. The use of these low defect density substrates is a critical element to realizing highly sensitive UV-APDs and arrays with suppressed dark current under high electric fields.Optical gains greater than 5X10 (exp 6) with enhanced quantum efficiencies over the 350-400 nm spectral range have been demonstrated, enabled by a strong avalanche multiplication process. Furthermore, we are developing 6X6 arrays of devices to test high gain UV-APD array performance at ~355 nm. These variable-area GaN/AlGaN UV-APD detectors and arrays enable advanced sensing performance over UV bands of interest with high resolution detection for NASA Earth Science applications.

Sood, Ashok K.↗
DOE OSTI2023

Scrambling Transition in a Radiative Random Unitary Circuit

Here we study quantum information scrambling in a random unitary circuit that exchanges qubits with an environment at a rate p. As a result, initially localized quantum information not only spreads within the system, but also spills into the environment. Using the out-of-time-order correlator (OTOC) to characterize scrambling, we find a nonequilibrium phase transition in the directed percolation universality class at a critical swap rate p c : for p < p c the ensemble-averaged OTOC exhibits ballistic growth with a tunable light cone velocity, while for p > p c the OTOC fails to percolate within the system and vanishes uniformly within a finite timescale, indicating that all local operators are rapidly swapped into the environment. To elucidate its information-theoretic consequences, we demonstrate that the transition in operator spreading coincides with a transition in an observer’s ability to decode the system’s initial quantum information from the swapped-out, or “radiated,” qubits. We present a simple decoding scheme which recovers the system’s initial information with perfect fidelity in the nonpercolating phase, and with continuously decreasing fidelity with decreasing swap rate in the percolating phase. Depending on the initial state of the swapped-in qubits, we further observe a corresponding entanglement transition in the coherent information from the system into the radiated qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Solving quasi-free and quadratic Lindblad master equations for open fermionic and bosonic systems

The dynamics of Markovian open quantum systems are described by Lindblad master equations. For fermionic and bosonic systems that are quasi-free, i.e. with Hamiltonians that are quadratic in the ladder operators and Lindblad operators that are linear in the ladder operators, we derive the equation of motion for the covariance matrix. This determines the evolution of Gaussian initial states and the steady states, which are also Gaussian. Using ladder super-operators (a.k.a. third quantization), here we show how the Liouvillian can be transformed to a many-body Jordan normal form which also reveals the full many-body spectrum. Extending previous work by Prosen and Seligman, we treat fermionic and bosonic systems on equal footing with Majorana operators, shorten and complete some derivations, also address the odd-parity sector for fermions, give a criterion for the existence of bosonic steady states, cover non-diagonalizable Liouvillians also for bosons, and include quadratic systems. In extension of the quasi-free open systems, quadratic open systems comprise additional Hermitian Lindblad operators that are quadratic in the ladder operators. While Gaussian states may then evolve into non-Gaussian states, the Liouvillian can still be transformed to a useful block-triangular form, and the equations of motion for k-point Green’s functions form a closed hierarchy. Based on this formalism, results on criticality and dissipative phase transitions in such models are discussed in a companion paper.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Non-classical ion-indiffusion processes in quasi-one-dimensional ionic conductor KTiOPO4

Developments in coercive field engineering and waveguide writing via ion-exchange in the ferroelectric ionic-conductor KTiOPO4 (KTP) have led to breakthroughs within the field of nonlinear optics and quantum photonics. However, the microscopic diffusion dynamics of ion-exchange in KTP are poorly understood and show signs of non-classical diffusion dynamics. The precise control of ion-exchange gradients is critical for developing KTP into a mature, integrated nonlinear optical material but requires a level of control that, in turn, demands a deeper understanding of the ion-exchange process. We employ direct ToF-SIMS mapping to untangle the complex diffusion dynamics of the commonly used ion-exchange dopant ions: Rb, Ba, and K. We map periodic diffusion gradients of two exchanges, one dominated by Rb-ions and the other by Ba-ions. For the first time, we show the interdependent nature of the Ba- and Rb ion in the ion-exchange diffusion gradient. The low incorporation of the Ba ion is mapped and quantified, and dopant–crystal interactions are identified. This work highlights the complex diffusion dynamics of dopants in the KTP structure and lays the foundation for deterministic control of diffusion gradients for the next generation of integrated nonlinear and quantum photonic devices.

Barrett, Laura [ORNL]↗
DOE OSTI2021

Extreme high-field superconductivity in thin Re films

We report the high-field superconducting properties of thin, disordered Re films via magnetotransport and tunneling density of states measurements. Films with thicknesses in the range of 9 to 3 nm had normal-state sheet resistances of ~0.2 kΩ to ~1 kΩ and corresponding transition temperatures in the range of 6 to 3 K. Tunneling spectra were consistent with those of a moderate coupling BCS superconductor. Notwithstanding these unremarkable superconducting properties, the films exhibited an extraordinarily high upper critical field. Here, we estimate their zero temperature H c2 to be more than twice the Pauli limit. Indeed, in 6-nm samples the estimated reduced critical field H c2 /T c ~ 5.6T/K is among the highest reported for any elemental superconductor. Although the sheet resistances of the films were well below the quantum resistance R Q = h/4e 2 , their H c2 's approached the theoretical upper limit of a strongly disordered superconductor for which k F ℓ ~ 1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nonlinear Hall effect in Weyl semimetals induced by chiral anomaly

In this work, we predict a nonlinear Hall effect in certain Weyl semimetals with broken inversion symmetry. When the energy dispersions about pairs of Weyl nodes are skewed-the Weyl cones are "tilted"-the concerted actions of the anomalous velocity and the chiral anomaly give rise to the nonlinear Hall effect. This Hall conductivity is linear in both electric and magnetic fields and depends critically on the tilting of the Weyl cones. We also show that this effect does not rely on a finite Berry curvature dipole, in contrast with the intrinsic quantum nonlinear Hall effect that was recently observed in type-II Weyl semimetals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Active Learning Framework

Machine learning (ML) of interatomic potentials show great promise to accelerate scientific simulation, e.g., by emulating expensive computations at a high accuracy but much reduced computational cost. Training datasets are calculated from computationally expensive ab initio quantum mechanics methods, density functional theory (DFT). Trained on this data, an ML model can be very successful in predicting energy and forces for new atomic configurations. A critical factor is the quality and diversity of the training dataset. Thus, a highly automated approach to dataset construction based on active learning framework is designed suitable for material physics. The active learning scheme begins with fully randomized atomic configurations. Then, many Molecular Dynamics (MD) trajectories are simulated using current ML potentials, where each MD trajectory is initialized to a random disordered configuration. The temperature is varied in order to diversify the sampled configuration during these simulations. The variance of predictions for eight neural networks within an ensemble is analyzed to determine whether the model is operating as expected. This helps in determining whether collecting more data would be helpful to the model by checking the ensemble variance is greater than the threshold. In this case, the MD trajectory is terminated and the final atomic configuration is placed on a queue (SQL database) for DFT calculations and added to training dataset. Periodically, ML model is retrained to the updated training model. This Active Learning loop is iterated until the cost of MD simulations becomes prohibitively expensive. The MD simulations will hopefully be sufficiently robust to support nucleation after many active learning iterations. In this sense, active learning scheme must automatically discover the important low energy and nonequilibrium physics.

Nebgen, Benjamin↗
NASA NTRS1974

Vibration-translation energy transfer in anharmonic diatomic molecules. 1: A critical evaluation of the semiclassical approximation

The semiclassical approximation is applied to anharmonic diatomic oscillators in excited initial states. Multistate numerical solutions giving the vibrational transition probabilities for collinear collisions with an inert atom are compared with equivalent, exact quantum-mechanical calculations. Several symmetrization methods are shown to correlate accurately the predictions of both theories for all initial states, transitions, and molecular types tested, but only if coupling of the oscillator motion and the classical trajectory of the incident particle is considered. In anharmonic heteronuclear molecules, the customary semiclassical method of computing the classical trajectory independently leads to transition probabilities with anomalous low-energy resonances. Proper accounting of the effects of oscillator compression and recoil on the incident particle trajectory removes the anomalies and restores the applicability of the semiclassical approximation.

Mckenzie, R. L.↗
NASA NTRS2019

Development of Large-Scale Magnetic Calorimeter Arrays

We describe performance of large-scale arrays of metallic magnetic calorimeters (MMCs) we are developing to meet requirements of the Lynx X-ray Microcalorimeter (LXM) instrument in the astrophysics mission concept Lynx. We have fabricated prototypes with 55,800 x-ray pixels thermally connected to 5,688 MMC sensors. Subarrays demonstrate three types of pixels, which have different energy and spatial resolution goals in LXM. Pixel pitch is 50 or 25 µm. For two subarrays, use of position sensitive detectors, in a "hydra" configuration with 25 x-ray absorbers per sensor, helps achieve a large focal plane by increasing pixel count relative to readout channels. Since each absorber has a different thermal link to its sensor, it generates a different pulse shape and enables discrimination of pixel position. Superconducting wiring from all sensors was brought out to the perimeter of the overall array using multiple buried metal layers planarized by Chemical Mechanical Planarization to achieve high critical current, low inductance, and high fabrication yield. An automated, algorithmic approach was used to layout the complex wiring pattern. For readout with existing small arrays of Superconducting Quantum Interference (SQUID) amplifiers, 112 selected pixels were connected to wire bond pads. In hydras, we successfully identified 25 pulse shapes using rise-time and pulse height. Pulse shapes were similar to simulations. We measured noise and responsivity to substrate temperature and applied x-ray pulses. While we designed sensors to have high inductance to relative to stray inductance of wiring, we had only mismatched (lower input inductance) SQUIDs available in our current apparatus, giving non-optimized resolution. We compared measured and calculated energy resolutions. We have the required sensitivity to reach < 3 eV FWHM resolution for 6 keV x-rays, required for the LXM Main Array, and the ability to discriminate the 25 different absorber pixels down to energies < 300 eV.

microcalorimeters↗
DOE OSTI2020

Spectroscopy of Spinons in Coulomb Quantum Spin Liquids

We calculate the effect of the emergent photon on threshold production of spinons in U(1) Coulomb spin liquids such as quantum spin ice. The emergent Coulomb interaction modifies the threshold production cross-section dramatically, changing the weak turn-on expected from the density of states to an abrupt onset reflecting the basic coupling parameters. The slow photon typical in existing lattice models and materials suppresses the intensity at finite momentum and allows profuse Cerenkov radiation beyond a critical momentum. Furthermore, these features are broadly consistent with recent numerical and experimental results.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The exceedingly strong two-dimensional ferromagnetism in bi-atomic layer SrRuO 3 with a critical conduction transition

In recent years, few-layer or even monolayer ferromagnetic materials have drawn a great deal of attention due to the promising integration of two-dimensional (2D) magnets into next-generation spintronic devices. The SrRuO 3 monolayer is a rare example of stable 2D magnetism under ambient conditions, but only weak ferromagnetism or antiferromagnetism has been found. The bi-atomic layer SrRuO3 as another environmentally inert 2D magnetic system has been paid less attention heretofore. Here we study both the bi-atomic layer and monolayer SrRuO 3 in (SrRuO 3 ) n /(SrTiO 3 ) m (n = 1, 2) superlattices in which the SrTiO 3 serves as a non-magnetic and insulating space layer. Although the monolayer exhibits arguably weak ferromagnetism, we find that the bi-atomic layer exhibits exceedingly strong ferromagnetism with a T c of 125 K and a saturation magnetization of 1.2 μ B /Ru, demonstrated by both superconducting quantum interference device (SQUID) magnetometry and element-specific X-ray circular dichroism. Moreover, in the bi-atomic layer SrRuO 3 , we demonstrate that random fluctuations and orbital reconstructions inevitably occurring in the 2D limit are critical to the electrical transport, but are much less critical to the ferromagnetism. Our study demonstrates that the bi-atomic layer SrRuO 3 is an exceedingly strong 2D ferromagnetic oxide which has great potentials for applications of ultracompact spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Recent developments and operation of polarized photocathodes at Jefferson Lab

Spin-polarized electron sources are critical to a wide range of accelerator-based applications for nuclear and particle physics. At Thomas Jefferson National Accelerator Facility, they play a central role in delivering high-quality polarized beams for precision nuclear physics experiments and next-generation parity-violation measurements, where stringent control of systematic uncertainties is essential. These sources are also expected to be key components of other initiatives, including the Electron-Ion Collider and the potential future positron capabilities at Jefferson Lab. In this talk, I will present ongoing research and development efforts at Jefferson Lab focused on the design, fabrication and optimization of spin-polarized photocathodes. This includes growth using molecular beam epitaxy (MBE) or metal-organic chemical vapor deposition (MOCVD), along with detailed characterization of their performance metrics, such as quantum efficiency (QE), electron spin polarization and QE anisotropy, all of which are increasingly important metrics for polarized electron sources at Jefferson Lab and the Electron-Ion Collider. Strategies to mitigate QE anisotropy, which is critical for reducing helicity-correlated beam asymmetries in precision experiments such as MOLLER will be highlighted. Finally, I will present recent efforts aimed at improving the operational lifetime of spin-polarized photocathodes in injector environments, particularly under high-voltage conditions in DC electron guns. These developments are essential for enabling reliable, high-performance operation of polarized sources for current and future accelerator programs.

Kachwala, Alimohammed [Thomas Jefferson National A↗