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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Giant enhancement in the ferroelectric field effect using a polarization gradient

Coupling of switchable ferroelectric polarization with the carrier transport in an adjacent semiconductor enables a robust, non-volatile manipulation of the conductance in a host of low-dimensional systems, including the two-dimensional electron liquid that forms at the LaAlO{sub 3} (LAO)-SrTiO{sub 3} (STO) interface. However, strength of the gate-channel coupling is relatively weak, limited in part by the electrostatic potential difference across a ferroelectric gate. Here, through application of phenomenological Landau-Ginzburg-Devonshire theory and self-consistent Poisson-Schrödinger model calculations, we show how compositional grading of PbZr{sub 1−x}Ti{sub x}O{sub 3} ferroelectric gates enables a more than twenty-five-fold increase in the LAO/STO channel conductance on/off ratios. Incorporation of polarization gradients in ferroelectric gates can enable breakthrough performance of ferroelectric non-volatile memories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory

Zero-field splitting (ZFS) is a fundamental molecular property that is especially relevant for single-molecule magnets (SMMs), electron paramagnetic resonance spectra, and quantum computing. Developing a method that can accurately predict ZFS parameters can be very powerful for designing new SMMs. One of the challenges is to include external correlation in an inherently multiconfigurational open-shell species for the accurate prediction of magnetic properties. Previously available methods depend on expensive multireference perturbation theory calculations to include external correlation. In this paper, we present spin-orbit-inclusive multiconfiguration and multistate pair-density functional theory (MC-PDFT) calculations of ZFSs; these calculations have a cost comparable to complete-active-space self-consistent field (CASSCF) theory, but they include correlation external to the active space. We found that combining a multistate formulation of MC-PDFT, namely, compressed-state multistate pair-density functional theory, with orbitals optimized by weighted-state-averaged CASSCF, yields reasonably accurate ZFS results

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1988

Electronic excitation and quenching of atoms at insulator surfaces

A trajectory-based semiclassical method is used to study electronically inelastic collisions of gas atoms with insulator surfaces. The method provides for quantum-mechanical treatment of the internal electronic dynamics of a localized region involving the gas/surface collision, and a classical treatment of all the nuclear degrees of freedom (self-consistently and in terms of stochastic trajectories), and includes accurate simulation of the bath-temperature effects. The method is easy to implement and has a generality that holds promise for many practical applications. The problem of electronically inelastic dynamics is solved by computing a set of stochastic trajectories that on thermal averaging directly provide electronic transition probabilities at a given temperature. The theory is illustrated by a simple model of a two-state gas/surface interaction.

Swaminathan, P. K.↗
NASA NTRS2003

Studies of Atomic Free Radicals Stored in a Cryogenic Environment

Impurity-Helium Solids are porous gel-like solids consisting of impurity atoms and molecules surrounded by thin layers of solid helium. They provide an ideal medium for matrix isolation of free radicals to prevent recombination and store chemical energy. In this work electron spin resonance, nuclear magnetic resonance, X-ray diffraction, and ultrasound techniques have all been employed to study the properties of these substances. Detailed studies via electron spin resonance of exchange tunneling chemical reactions involving hydrogen and deuterium molecular and atomic impurities in these solids have been performed and compared with theory. Concentrations of hydrogen approaching the quantum solid criterion have been produced. Structured studies involving X ray diffraction, ultrasound, and electron spin resonance have shown that the impurities in impurity helium solids are predominantly contained in impurity clusters, with each cluster being surrounded by thin layers of solid helium.

Lee, David M.↗
DOE OSTI2020

Notes on the complex Sachdev-Ye-Kitaev model

We describe numerous properties of the Sachdev-Ye-Kitaev model for complex fermions with N $\gg$ 1 flavors and a global U(1) charge. We provide a general definition of the charge in the ( G, Σ) formalism, and compute its universal relation to the infrared asymmetry of the Green function. The same relation is obtained by a renormalization theory. The conserved charge contributes a compact scalar field to the effective action, from which we derive the many-body density of states and extract the charge compressibility. We compute the latter via three distinct numerical methods and obtain consistent results. Finally, we present a two dimensional bulk picture with free Dirac fermions for the zero temperature entropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Orbital Selective Spin Excitations and their Impact on Superconductivity of LiFe 1 - x Co x As

We use neutron scattering to study spin excitations in single crystals of LiFe 0.88 Co 0.12 As, which is located near the boundary of the superconducting phase of LiFe 1-x Co x As and exhibits non- Fermi-liquid behavior indicative of a quantum critical point. By comparing spin excitations of LiFe 0.88 Co 0.12 As with a combined density functional theory (DFT) and dynamical mean field theory (DMFT) calculation, we conclude that wave-vector correlated low energy spin excitations are mostly from the dxy orbitals, while high-energy spin excitations arise from the dyz and dxz orbitals. Unlike most iron pnictides, the strong orbital selective spin excitations in LiFeAs family cannot be described by anisotropic Heisenberg Hamiltonian. While the evolution of low-energy spin excitations of LiFe 1-x Co x As are consistent with electron-hole Fermi surface nesting condition for the dxy orbital, the reduced superconductivity in LiFe 0.88 Co 0.12 As suggests that Fermi surface nesting conditions for the dyz and dxz orbitals are also important for superconductivity in iron pnictides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Spheres, charges, instantons, and bootstrap: A five-dimensional odyssey

We combine supersymmetric localization and the conformal bootstrap to study five-dimensional superconformal field theories. To begin, we classify the admissible counter-terms and derive a general relation between the five-sphere partition function and the conformal and flavor central charges. Along the way, we discover a new superconformal anomaly in five dimensions. We then propose a precise triple factorization formula for the five-sphere partition function, that incorporates instantons and is consistent with flavor symmetry enhancement. We numerically evaluate the central charges for the rank-one Seiberg and Morrison-Seiberg theories, and find strong evidence for their saturation of bootstrap bounds, thereby determining the spectra of long multiplets in these theories. Lastly, our results provide new evidence for the F-theorem and possibly a C-theorem in five-dimensional superconformal theories.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

This work examines the viability of matrix completion methods as cost-effective alternatives to full nuclear Hessians for calculating quantum and variational effects in chemical reactions. The harmonic variety-based matrix completion (HVMC) algorithm, developed in a previous study (https://doi.org/10.1063/5.0018326), exploits the low-rank character of the polynomial expansion of potential energy to recover, using a small sample, vibrational frequencies (square roots of nuclear Hessian eigenvalues) constituting the reaction path. Furthermore, these frequencies are essential for calculating rate coefficients using variational transition state theory with multidimensional tunneling (VTST-MT). HVMC performance is examined for four SN2 reactions and five hydrogen transfer reactions, with each H-transfer reaction consisting of at least one vibrational mode strongly coupled to the reaction coordinate. HVMC is robust and captures zero-point energies, vibrational free energies, zero-curvature tunneling, and adiabatic ground state and free energy barriers as well as their positions on the reaction coordinate. For medium to large reactions involving H-transfer, with the exception of the most complex Ir catalysis system, less than 35% of total eigenvalue information is necessary for accurate recovery of key VTST-MT observables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Enhanced quantum spin fluctuations in a binary Bose-Einstein condensate

For quantum fluids, the role of quantum fluctuations may be significant in several regimes such as when the dimensionality is low, the density is high, the interactions are strong, or for low particle numbers. In this paper, we propose a fundamentally different regime for enhanced quantum fluctuations without being restricted by any of the above conditions. Instead, our scheme relies on the engineering of an effective attractive interaction in a dilute, two-component Bose-Einstein condensate (BEC) consisting of thousands of atoms. In such a regime, the quantum spin fluctuations are significantly enhanced (atom bunching with respect to the noninteracting limit) since they act to reduce the interaction energy, a remarkable property given that spin fluctuations are normally suppressed (antibunching) at zero temperature. In contrast to the case of true attractive interactions, our approach is not vulnerable to BEC collapse. Here, we numerically demonstrate that these quantum fluctuations are experimentally accessible by either spin or single-component Bragg spectroscopy, offering a useful platform on which to test beyond-mean-field theories. We also develop a variational model and use it to analytically predict the shift of the immiscibility critical point, finding good agreement with our numerics.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Perturbative treatment of nonlocal chiral interactions in auxiliary-field diffusion Monte Carlo calculations

Nuclear many-body systems, ranging from nuclei to neutron stars, are some of the most interesting physical phenomena in our universe, and quantum Monte Carlo (QMC) approaches are among the most accurate many-body methods currently available to study them. In recent decades, interactions derived from chiral effective field theory (EFT) have been widely adopted in the study of nuclear many-body systems. One drawback of the QMC approach is the requirement that the nuclear interactions need to be local, whereas chiral EFT interactions usually contain nonlocalities. In this work, we leverage the capability of computing second-order perturbative corrections to the ground-state energy in order to develop a self-consistent approach to including nonlocal operators in QMC calculations. In conclusion, we investigate both the deuteron and the neutron-matter equation of state in order to show the robustness of our technique and pave the way for future QMC calculations at higher orders in the EFT, where nonlocal operators cannot be avoided.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

A mean-field monomer-dimer model with attractive interaction: Exact solution and rigorous results

A mean-field monomer-dimer model which includes an attractive interaction among both monomers and dimers is introduced and its exact solution rigorously derived. The Heilmann-Lieb method for the pure hard-core interacting case is used to compute upper and lower bounds for the pressure. The bounds are shown to coincide in the thermodynamic limit for a suitable choice of the monomer density m. The computation of the monomer density is achieved by solving a consistency equation in the phase space (h, J), where h tunes the monomer potential and J the attractive potential. The critical point and exponents are computed and show that the model is in the mean-field ferromagnetic universality class.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Wave fluctuations in the system with some Yang-Mills condensates

Self-consistent dynamics of non-homogeneous fluctuations and homogeneous and isotropic condensate of Yang–Mills fields was investigated in zero, linear and quasilinear approximations over the wave modes in the framework of N = 4 supersymmetric model in Hamilton gauge in quasiclassical theory. The models with SU(2), SU(3) and SU(4) gauge groups were considered. Particle production effect and effect of generation of longitudinal oscillations were obtained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening

In this study, the separation of O 2 and N 2 from air is of great importance in a variety of industrial contexts, but the primary means of accomplishing the separation is cryogenic distillation, an energy-intensive process. A material that could enable air separation to occur at conventional temperatures would be of great economic and environmental benefit. Metalated catecholates within metal-organic frameworks have been considered for other gas separations and are shown here to have significant potential for air separation. Calculations of interaction energies between catecholates with first-row transition metals and guests O 2 and N 2 were performed using density functional theory and multireference complete active space self- consistent field followed by second order perturbation theory. A general recipe is offered for active space selection for metalated-catecholate systems. The multireference results are used to rationalize O 2 binding in terms of redox activity with the metalated catecholate. O 2 is predicted to bind more strongly than N 2 for all cases except Cu 2+ , with general agreement in the binding trends among all methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Isotropic Hall effect and ''freeze-in'' of carriers in the InGaAs self-assembled quantum wires

Using molecular beam epitaxy, we prepared an anisotropic media consisting of InGaAs quantum wires epitaxially grown on GaAs (311)A. Anisotropy is observed in the lateral conductivity and photoluminescence polarization. However, an isotropic Hall effect is observed in the same samples. We show that the Hall effect in this anisotropic heterostructure remains isotropic regardless of the change of the doping in GaAs barriers and regardless of the InGaAs coverage, whereas the conductivity anisotropy experiences a strong change under these actions. In addition, we observed an anomalous increase in carrier density, ''freeze-in,'' at low temperatures. In order to explain this, we generalized the theory of Look [D. C. Look, Phys. Rev B 42, 3578 (1990)] by considering the low field magneto-transport in anisotropic media. This theory confirms that the Hall constant remains isotropic in anisotropic semiconductor heterostructures, agreeing with our experiment and explains the anomalous behavior of carriers as a result of multi-band conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Charge transfer excitations, pair density waves, and superconductivity in moiré materials

Transition-metal dichalcogenide (TMD) bilayers are a new class of tunable moiré systems attracting interest as quantum simulators of strongly interacting electrons in two dimensions. In particular, recent theory predicts that the correlated insulator observed in WSe 2 /WS 2 at half filling is a charge-transfer insulator similar to cuprates and, upon further hole doping, exhibits a transfer of charge from anionlike to cationlike orbitals at different locations in the moiré unit cell. In this work, we demonstrate that in this doped charge-transfer insulator, tightly bound charge-2$\textit{e}$ excitations can form to lower the total electrostatic repulsion. This composite excitation, which we dub a trimer, consists of a pair of holes bound to a charge-transfer exciton. When the bandwidth of doped holes is small, trimers crystallize into insulating pair density waves at a sequence of commensurate doping levels. Further, when the bandwidth becomes comparable to the pair binding energy, itinerant holes and charge-2$\textit{e}$ trimers interact resonantly, leading to unconventional superconductivity similar to superfluidity in an ultracold Fermi gas near Feshbach resonance. Our theory is broadly applicable to strongly interacting charge-transfer insulators, such as WSe 2 /WS 2 or TMD homobilayers under an applied electric field.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Fluctuations in quantum mechanics and field theories from a new version of semiclassical theory. II.

This is the second paper on the semiclassical approach based on the density matrix given by the Euclidean time path integral with fixed coinciding end points. The classical path, interpolating between this point and the classical vacuum (called a “flucton”), as well as systematic one- and two-loop corrections were calculated in the first paper [M. A. Escobar-Ruiz, E. Shuryak, and A. V. Turbiner, Phys. Rev. D 93, 105039 (2016)] for a double-well potential. Here, we extend them for a number of quantum-mechanical problems, such as an anharmonic oscillator and the sine-Gordon potential. The method is based on a systematic expansion in Feynman diagrams and thus can be extended to quantum field theories (QFTs). We show that the loop expansion in quantum mechanics resembles the leading-log approximations in QFT. In this sequel, we present a complete set of results obtained using this method in a unified way. Alternatively, starting from the Schrödinger equation we derive a generalized Bloch equation whose semiclassical-like, iterative solution generates the loop expansion. We rederive the two-loop expansions for all three of the above potentials and extend them to three loops, which has not yet been done via Feynman diagrams. All results for both methods are fully consistent with each other. An asymmetric (tilted) double-well potential (nondegenerate minima) is also studied using the second method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Vibronic Raman Scattering at the Quantum Limit of Plasmons

We record sequences of Raman spectra at a plasmonic junction formed by a gold AFM tip in contact with a silver surface coated with 4,4’-dimercaptostilbene (DMS). A 2D correlation analysis of the recorded trajectories reveals that the observable vibrational states can be divided into sub-sets. The first set comprises the totally symmetric vibrations of DMS (ag) that are neither correlated with each other nor to the fluctuating background, which is assigned to the signature of charge transfer plasmons tunneling through DMS. The second set consists of bu vibrations, which are correlated both with each other and with the continuum. Our findings are rationalized on the basis of the charge-transfer theory of Raman scattering, and illustrate how the tunneling plasmons modulate the vibronic coupling term from which the intensities of the bu states are derived.

Environmental Molecular Sciences Laboratory↗