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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Dynamic Carrier Modulation via Nonlinear Acoustoelectric Transport in van der Waals Heterostructures

Dynamically manipulating carriers in van der Waals heterostructures could enable solid-state quantum simulators with tunable lattice parameters. A key requirement is the formation of deep potential wells to reliably trap excitations. Here, we report the observation of nonlinear acoustoelectric transport and dynamic carrier modulation in boron nitride-encapsulated graphene devices coupled to intense surface acoustic waves (SAWs) on LiNbO 3 substrates. SAWs generate strong acoustoelectric current densities ( J AE ), transitioning from linear to nonlinear regimes with increasing SAW intensity. In the nonlinear regime, periodic carrier (electrons, holes, or their mixtures) stripes emerge. Using counter-propagating SAWs, we create standing SAWs (SSAWs) to dynamically manipulate charge distributions without static gates. The saturation of J AE , attenuation transitions, and tunable resistance peaks confirms strong carrier localization. Finally, these results establish SAWs as a powerful tool for controlling carrier dynamics in two-dimensional (2D) materials, paving the way for the development of time-dependent quantum systems and acoustic lattices for quantum simulation.

2D materials↗
DOE OSTI2022

Ion complexation waves emerge at the curved interfaces of layered minerals

Abstract Visualizing hydrated interfaces is of widespread interest across the physical sciences and is a particularly acute need for layered minerals, whose properties are governed by the structure of the electric double layer (EDL) where mineral and solution meet. Here, we show that cryo electron microscopy and tomography enable direct imaging of the EDL at montmorillonite interfaces in monovalent electrolytes with ångstrom resolution over micron length scales. A learning-based multiple-scattering reconstruction method for cryo electron tomography reveals ions bound asymmetrically on opposite sides of curved, exfoliated layers. We observe conserved ion-density asymmetry across stacks of interacting layers in cryo electron microscopy that is associated with configurations of inner- and outer-sphere ion-water-mineral complexes that we term complexation waves. Coherent X-ray scattering confirms that complexation waves propagate at room-temperature via a competition between ion dehydration and charge interactions that are coupled across opposing sides of a layer, driving dynamic transitions between stacked and aggregated states via layer exfoliation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

All-optical control of charge transfer and interlayer excitons in transition metal dichalcogenide heterostructures

An all-optical approach to control interlayer charge transfer and interlayer exciton dynamics is demonstrated using transition metal dichalcogenide heterostructures of MoSe 2 /MoS 2 and MoSe 2 /WS 2 as examples. In the three-pulse pump-probe experiments, a control pulse injects photocarriers and produces an electric field due to the interlayer charge separation. A pump pulse excites new carriers and their dynamics under the influence of the control-injected carriers and field is time-resolved by measuring differential reflectance of a third probe pulse. In MoSe 2 /MoS 2 , the interlayer electron transfer time from MoSe 2 to MoS 2 decreases with increasing the control-injected carrier density and electric field. The dipole moment of the interlayer excitons is reduced by the control pulse, which can be utilized for ultrafast and all-optical control of interlayer excitons. The recombination of the interlayer excitons is enhanced by the control pulse, which increases the spatial overlap of the electron and hole wave functions. The effect of the control pulse on the interlayer excitons is confirmed in the MoSe 2 /WS 2 heterostructure, although its effect on the electron transfer time is not resolvable. Furthermore, these results reveal useful information to understand and control interlayer charge transfer dynamics and provide tools for ultrafast manipulation of electrons in van der Waals heterostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum embedding for material chemistry based on domain separation and open subsystems

Our perspective considers two theories we recently proposed to perform quantum embedding calculations for chemical systems: domain-separated density functional theory (DSDFT) and locally coupled open subsystems (LCOS). The development includes both the fundamentals of each theory as well as potential applications, some technical aspects, and related challenges. DS-DFT is suited to study intramolecular effects, where one can apply a high level of theory (based on DFT or wave function theory) to a region of interest inside a molecule or solid, and lower level theory elsewhere, with smooth switching between the regions. LCOS, in contrast, is a fragment-based embedding which offers computational advantages to study intermolecular behavior such as electron hopping, spin-environment interaction, and charge transfer excitations. Yet, both theories can exchange roles when appropriate. In addition, these theories allow for control of computational scaling of their algorithms. We investigate paths to determine the charge-transfer operator used in LCOS, and suggest an auxiliary energy minimization that can provide a practical estimate to this operator. We also briefly discuss how to implement density fitting techniques in domain separation, and how domain separation can be used for pure wavefunction-based embedding.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

LOKI

LOKI is a simulation code that models weakly-coupled plasma evolution using Eulerian kinetic models in four phase space dimensions. The code is useful to understand basic plasma nonlinear plasma physics phenomena - in particular, wave-particle and wave-wave resonances that occur in laser plasma interactions. LOKI can simulate fundamental physical process in low-density plasmas on a scale of hundreds of light wavelengths. It does so by solving the relativistic Vlasov and Valsov-Fokker-Planck differential transport equations describing the collision less and low-collisionality evolution of charged particles in electromagnetic fields in two configuration space and two velocity space dimensions. Two principle electromagnetic models are provided: electrostatic (Poisson's Equation) and electromagnetic (Maxwell's equations).

DIMITS, ANDRIS↗
DOE OSTI2020

Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite

A key reaction underlying the charge transport in iron containing oxides, clays, micas is the Fe$^{2+}$-Fe$^{3+}$ exchange reaction between edge-sharing iron octahedra. These reactions facilitate conduction in these minerals by the thermally-activated hopping of small polarons across the lattice. Depending on the mineral and local charge state the small polaron can either encase an electron or hole. The probability for conduction of small polarons depends strongly on the height and adiabicity of the reaction barrier, with larger and more diabatic barriers yielding slow conduction associated with either weak coupling or a large prerequisite rearrangement of the lattice during charge transport. To model these reactions, a first principle electron transfer (ET) method was developed to model the small polaron hopping between the edge-sharing octahedra sites in hematite ($e^{-}$ polaron), goethite ($e^{-}$ polaron), and annite ($h^{+}$ polaron) bulk structures. The ET method is based on electronic structure methods (i.e., plane-wave Density Functional Theory) capable of performing calculations with periodic cells and large size systems efficiently while at the same time being accurate enough to be used in the estimation of the electron-transfer coupling matrix element, $V_{AB}$, and the electron transfer transmission factor, $\kappa_{el}$. Additionally, the calculations confirmed the existence of small polarons in all three minerals, and the reactions were predicted to be strongly adiabatic. It was found that transfer of a hole in the octahedral layer of annite had an adiabatic barrier of $0.311$ eV, and the transfer of an extra electron in hematite and goethite had adiabatic barriers of $0.242$ eV and $0.232$ eV respectively. The electronic coupling parameters,$V_{AB}$, were found to be $0.188$ eV, $0.196$ eV, and $0.102$ eV respectively for hematite, goethite, and annite. While similar bonding topologies pertain, the underlying basis for the differences is the subtle differences in local structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Partons as unique ground states of quantum Hall parent Hamiltonians: The case of Fibonacci anyons

We present microscopic, multiple Landau level, (frustration-free and positive semi-definite) parent Hamiltonians whose ground states, realizing different quantum Hall fluids, are parton-like and whose excitations display either Abelian or non-Abelian braiding statistics. We prove ground state energy monotonicity theorems for systems with different particle numbers in multiple Landau levels, demonstrate S-duality in the case of toroidal geometry, and establish complete sets of zero modes of special Hamiltonians stabilizing parton-like states, specifically at filling factor \nu=2/3 ν = 2 / 3 . The emergent Entangled Pauli Principle (EPP), introduced in [Phys. Rev. B 98, 161118(R) (2018)] and which defines the “DNA” of the quantum Hall fluid, is behind the exact determination of the topological characteristics of the fluid, including charge and braiding statistics of excitations, and effective edge theory descriptions. When the closed-shell condition is satisfied, the densest (i.e., the highest density and lowest total angular momentum) zero-energy mode is a unique parton state. We conjecture that parton-like states generally span the subspace of many-body wave functions with the two-body M M -clustering property within any given number of Landau levels, that is, wave functions with M M th-order coincidence plane zeroes and both holomorphic and anti-holomorphic dependence on variables. General arguments are supplemented by rigorous considerations for the M=3 M = 3 case of fermions in four Landau levels. For this case, we establish that the zero mode counting can be done by enumerating certain patterns consistent with an underlying EPP. We apply the coherent state approach of [Phys. Rev. X 1, 021015 (2011)] to show that the elementary (localized) bulk excitations are Fibonacci anyons. This demonstrates that the DNA associated with fractional quantum Hall states encodes all universal properties. Specifically, for parton-like states, we establish a link with tensor network structures of finite bond dimension that emerge via root level entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package

Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron transfer parameters in condensed phase simulations at a reasonable computational cost. In this work we present an extension to CDFT in the popular mixed Gaussian/plane wave electronic structure package CP2K, implementing the additional force terms arising from a constraint based on Hirshfeld charge partitioning. This improves upon the existing Becke partitioning scheme, which is prone to give unphysical atomic charges. We verify this implementation for a variety of systems: electron transfer in (H 2 O) 2 + in vacuum, electron tunnelling between oxygen vacancy centers in solid MgO, and electron self-exchange in aqueous Ru 2+ -Ru 3+ . We find good agreement with previous plane-wave CDFT results for the same systems, but at a significantly lower computational cost, and we discuss the general reliability of condensed phase CDFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Nuclear-Level Effective Theory of 𝜇 → 𝑒 Conversion

The Mu2e and COMET 𝜇 → 𝑒 conversion experiments are expected to significantly advance limits on new sources of charged lepton flavor violation. Almost all theoretical work in the field has focused on just two operators. However, general symmetry arguments lead to a 𝜇 → 𝑒 conversion rate with six response functions, each of which, in principle, is observable by varying nuclear properties of targets. We construct a nucleon-level nonrelativistic effective theory (NRET) to clarify the microscopic origin of these response functions and to relate rate measurements in different targets. This exercise identifies three operators and their small parameters that control the NRET operator expansion. We note inconsistencies in past treatments of these parameters. The NRET is technically challenging, involving 16 operators, several distorted electron partial waves, bound muon upper and lower components, and an exclusive nuclear matrix element. We introduce a trick for treating the electron Coulomb effects accurately, which enables us to include all of these effects while producing transition densities whose one-body matrix elements can be evaluated analytically, greatly simplifying the nuclear physics. We derive bounds on operator coefficients from existing and anticipated 𝜇 → 𝑒 conversion experiments. We discuss how similar NRET formulations have impacted dark matter phenomenology, noting that the tools this community has developed could be adapted for charged lepton flavor violation studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Coupled dimer and bond-order-wave order in the quarter-filled one-dimensional Kondo lattice model

Motivated by experiments on the organic compound (Per) 2 [Pt(mnt) 2 ], we study the ground state of the onedimensional Kondo lattice model at quarter filling with the density matrix renormalization group method. Here, we show a coupled dimer and bond-order-wave (BOW) state in the weak-coupling regime for the localized spins and itinerant electrons, respectively. The quantum phase transitions for the dimer and the BOW orders occur at the same critical coupling parameter J c , with the opening of a charge gap. The emergence of the combination of dimer and BOW order agrees with the experimental findings of the simultaneous Peierls and spin-Peierls transitions at low temperatures, which provides a theoretical understanding of such a phase transition. We also show that the localized spins in this insulating state have quasi-long-ranged spin correlations with collinear configurations, which resemble the classical dimer order in the absence of a magnetic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Boosting the Oxygen Reduction Performance via Tuning the Synergy between Metal Core and Oxide Shell of Metal−Organic Frameworks‐Derived Co@CoO x

Abstract Co core@Co oxide shell (Co@CoO x ) catalysts represent a large family with promising oxygen reduction reaction (ORR) catalytic activity. However, inadequate understanding of Co@CoO x synergy prohibits further pursuit of catalytic performance enhancement. Herein, a Co zeolitic−imidazolate framework was converted into metallic Co, followed by controlled air treatment to form Co@CoO x . The composition and structure evolution as a function of air treatment temperature were studied thoroughly through conventional and synchrotron (both ex‐situ and in‐situ) characterizations, confirming the coexistence of CoO and Co 3 O 4 in the shell. The optimal catalyst showed an ORR half‐wave potential of 0.87 V (vs. RHE) in an alkaline half‐cell and delivered high discharge capacity in an aprotic Li−O 2 battery (7,124 mAh g Cat+C −1 ) and an aqueous Zn−air battery (694 mAh g Zn −1 ) with good performance retention after durability test. Modeling simulation and density functional theory calculation confirmed the charge donation from metal core to oxide shell and shed light on new insights of how metal@metal oxide synergy impacted the ORR via tuning the charge conductivity, oxygen affinity and intermediate transfer pathway. This work opens up a venue to boost ORR catalytic activity from an interfacial synergy perspective.

Wang, Hao↗
DOE OSTI2021

Visualizing broken symmetry and topological defects in a quantum Hall ferromagnet

The interaction between electrons in graphene under high magnetic fields drives the formation of a rich set of quantum Hall ferromagnetic (QHFM) phases with broken spin or valley symmetry. Visualizing atomic-scale electronic wave functions with scanning tunneling spectroscopy (STS), we resolved microscopic signatures of valley ordering in QHFM phases and spectral features of fractional quantum Hall phases of graphene. At charge neutrality, we observed a field-tuned continuous quantum phase transition from a valley-polarized state to an intervalley coherent state, with a Kekulé distortion of its electronic density. Mapping the valley texture extracted from STS measurements of the Kekulé phase, we could visualize valley skyrmion excitations localized near charged defects. Our techniques can be applied to examine valley-ordered phases and their topological excitations in a wide range of materials.

valley symmetry↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 4a Raw Data

Calculated formation energy of (0001 ̅) c-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using the plane-wave pseudopotential quantum-ESPRESSO package. Ultrasoft pseudopotentials were used to describe the interaction between valence electrons and ionic cores, where Ga 3d electrons were explicitly treated as valence electrons. The wave functions and electronic density were expanded in a plane-wave basis set truncated at a cutoff energy of 30 Ry and 240 Ry, respectively. The surface was modeled using a repeated slab geometry using a (2×2) unit cell with a thickness of seven GaN bilayers, where the Ga-terminated bottom side was passivated by pseudo-hydrogen with charge of 1.25e. In addition, the (1010) surface was modeled using 8 GaN atomic layers with a lateral dimension of 9.57 Å x 10.38 Å. A vacuum width of at least 15.0 Å was introduced between consecutive slabs, and a k-point mesh of 5x5x1 and 2x2x1 was used to sample the surface Brillouin zone for the polar and non-polar surfaces, respectively. Calculated formation energy of (0001 ̅) c-plane GaN surfaces with different oxygen configuration within the anion and cation-rich limits: ideal GaN surfaces of c-plane and m-plane; configurations with 100% replacement of nitrogen by oxygen on the surface c-plane and m-plane; 100% replacement of nitrogen by oxygen in the subsurface bilayer c-plane and m-plane; and configurations with 50% replacement of nitrogen of the surface and subsurface bilayers by oxygens c-plane and m-plane. In both cases, the ideal surface is chosen as the reference.

photocathode↗
DOE OSTI2021

Photoelectrochemically Self Improving Si/GaN Photocathode: Figure 4b Raw Data

Calculated formation energy of (1010 ̅) m-plane GaN surfaces. The density-functional theory (DFT) calculations were performed with the generalized gradient approximation, using the plane-wave pseudopotential quantum-ESPRESSO package. Ultrasoft pseudopotentials were used to describe the interaction between valence electrons and ionic cores, where Ga 3d electrons were explicitly treated as valence electrons. The wave functions and electronic density were expanded in a plane-wave basis set truncated at a cutoff energy of 30 Ry and 240 Ry, respectively. The surface was modeled using a repeated slab geometry using a (2×2) unit cell with a thickness of seven GaN bilayers, where the Ga-terminated bottom side was passivated by pseudo-hydrogen with charge of 1.25e. In addition, the (1010) surface was modeled using 8 GaN atomic layers with a lateral dimension of 9.57 Å x 10.38 Å. A vacuum width of at least 15.0 Å was introduced between consecutive slabs, and a k-point mesh of 5x5x1 and 2x2x1 was used to sample the surface Brillouin zone for the polar and non-polar surfaces, respectively. Calculated formation energy of (1010 ̅) m-plane GaN surfaces with different oxygen configuration within the anion and cation-rich limits: ideal GaN surfaces of c-plane and m-plane; configurations with 100% replacement of nitrogen by oxygen on the surface c-plane and m-plane; 100% replacement of nitrogen by oxygen in the subsurface bilayer c-plane and m-plane; and configurations with 50% replacement of nitrogen of the surface and subsurface bilayers by oxygens c-plane and m-plane. In both cases, the ideal surface is chosen as the reference.

photocathode↗
DOE OSTI2022

Non-premixed counterflow methane flames in DC/AC/NS electric fields

The response of counterflow diffusion flames to sub-breakdown DC and AC electric fields, as well as their superposition with ns pulse discharge waveforms, is studied in the plane-to-plane electrode geometry. Sub-breakdown DC and low-frequency AC electric fields cause the flame displacement toward the grounded electrode, in the direction of the applied field, indicating that the body force on the positive ions exceeds that on the electrons and negative ions. As the AC frequency increases, the flame response becomes less pronounced, due to the reduction of the electrohydrodynamic (EHD) body force impulse over the AC half-period. The electric field in the electrode gap is determined by ps Electric Field Induced Second Harmonic (E-FISH) generation, with absolute calibration using sub-breakdown ns pulses overlapped with the measured electric field waveform. The results show that the electric field distribution across the flame in the current saturation regime follows the Laplacian field. This indicates that the space charge density in the gap is too low to distort the applied DC or AC field, consistent with the kinetic modeling predictions. Combining a nanosecond pulse discharge with a sub-breakdown DC field generates a diffuse plasma across the entire gap. Time-resolved and spatially resolved measurements of the electric field in the discharge indicate the ionization wave propagation between the electrodes. The present results do not exhibit a detectable flame displacement enhancement by ns discharge pulses combined with a sub-breakdown field, observed previously. Kinetic modeling calculations show that the absence of this effect in the plane-to-plane geometry is due to the rapid plasma self-shielding. This indicates that alternative electrode geometries limiting the self-shielding would be more effective for the plasma / electric field enhanced flameholding and flame stabilization applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Kirigami Photopiezo Catalysts for Self-Sustainable Environment Remediation

Photo(electro)-piezo catalysis has emerged as one of the most effective strategies for sustainable environmental remediation. While various (nano)materials have been investigated for enhancing the intrinsic properties related to the interfacial band structure, increasing the efficiency by integration of materials with rational design for stress–strain applications has not yet been considered. Herein, we introduce kirigami strain engineering to photopiezo catalysts for enhancing efficiency by increasing the magnitude of applied strain and density of bends. Macroscale stretching motion is converted into localized bending by a pliable kirigami structure using similar or even lower input energy, which can be easily modulated by natural waves. The kirigami structure leads to a significant enhancement (~250%) in the degradation of dyes, and we discovered the significant contribution of the oxygen reduction pathway in the charge-transfer mechanism, which corresponds to the observed enhancement. In conclusion, the photopiezo catalytic effects of kirigami were further highlighted by the small water reservoir test, showing its feasibility in nature for self-sustainable environmental remediation that can be modulated using motions of winds, waves, and life vibrations.

14 SOLAR ENERGY↗
DOE OSTI2021

Helical magnetic order and Fermi surface nesting in noncentrosymmetric ScFeGe

Here, an investigation of the structural, magnetic, thermodynamic, and charge transport properties of noncentrosymmetric hexagonal ScFeGe reveals it to be an anisotropic metal with a transition to a weak itinerant incommensurate helimagnetic state below T N =36 K. Neutron diffraction measurements discovered a temperature and field independent helical wave vector k = (0 0 0.193) with magnetic moments of 0.53 μ B per Fe confined to the ab-plane. Density functional theory calculations are consistent with these measurements and find several bands that cross the Fermi level along the c-axis with a nearly degenerate set of flat bands just above the Fermi energy. The anisotropy found in the electrical transport is reflected in the calculated Fermi surface, which consists of several warped flat sheets along the c-axis with two regions of significant nesting, one of which has a wave vector that closely matches that found in the neutron diffraction. The electronic structure calculations, along with a strong anomaly in the c-axis conductivity at TN, signal a Fermi surface driven magnetic transition, similar to that found in spin density wave materials. Magnetic fields applied in the ab-plane result in a metamagnetic transition with a threshold field of ≈ 6.7 T along with a sharp, strongly temperature dependent discontinuity and a change in sign of the magnetoresistance for in-plane currents. Thus, ScFeGe is an ideal system to investigate the effect of in-plane magnetic fields on a helimagnet with a c-axis propagation vector, where the relative strength of the magnetic interactions and anisotropies determine the topology and magnetic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗