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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering

In this work, we use wavefunction engineering by varying the size of Quantum Dots (QDs) and tuning the delocalization (or diffuseness) of frontier orbitals of an acceptor molecule to modulate charge transfer dynamics at the QD/molecule interface. For this purpose, we apply our recently developed bulk-adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanostructures and a density functional theory (DFT) for the acceptor molecules. These electronic structure calculations, combined with extensive molecular dynamics simulations using a fragmented molecular mechanics (FraMM) force field, reveal intimate details of charge transfer across the QD/Acceptor interface. For the spherical wurtzite-(CdSe) 201 and (CdSe) 693 nanostructures, as model QDs with respective 2.8 and 4.1 nm diameters, and anthraquinone-2,3-dicarboxylic acid and its derivatives with the 7-OH, 7-OF, 10-BH, and 10-CH 2 substituents, as model molecular acceptors, we find that (1) both the electron donating and withdrawing groups greatly enhance hole transfer by means of diffusing the acceptor HOMO; (2) electron transfer is affected only by the electron donating groups; (3) solvent effects are largely negligible for the orbital overlaps, and (4) consistent with spatial confinement theories, the electron density of the smaller QD penetrates farther into the vacuum than the corresponding density of the larger QD leading to stronger coupling with the acceptor. These findings suggest that (a) one can effectively control charge transfer across the QD/molecule interface by either changing the size of the QD or by tuning diffuseness of frontier orbitals of the acceptor molecule and (b) the combination of the recently developed BA-LCAO approach for QDs with a DFT for the acceptor molecules, facilitated by the use of the FraMM force field and extensive molecular dynamics simulations, provide qualitatively accurate description of charge transfer dynamics at the QD/acceptor interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Parton distributions from boosted fields in the Coulomb gauge

We propose a new method to calculate parton distribution functions (PDFs) from lattice correlations of boosted quarks and gluons in the Coulomb gauge. Compared to the widely used gauge-invariant Wilson-line operators, these correlations greatly simplify the renormalization thanks to the absence of linear power divergence. Additionally, they enable access to larger off-axis momenta under preserved 3D rotational symmetry, as well as enhanced long-range precision that facilitates the Fourier transform. We verify the factorization formula that relates this new observable to the quark PDF at one-loop order in perturbation theory. Moreover, through a lattice calculation of the pion valence quark PDF, we demonstrate the aforementioned advantage and features of the Coulomb gauge correlation and show that it yields consistent results with the gauge-invariant method. This opens the door to a more efficient way to calculate parton physics on the lattice.

Baryons↗
DOE OSTI2020

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT) to underestimate the frontier orbital gap. Consequently, the use of such functionals in calculating electronic excited states using linear response based time-dependent DFT (TDDFT) has been successful in correcting the tendency for underestimating the energies of charge transfer states by DFT-based calculations. More recently formulations of functionals that attenuate the LR limit to address condensed-phase effects to polarize the electronic density have been reported. In particular screened RSH (SRSH) combined with polarizable continuum model (PCM) was benchmarked successfully in reproducing the fundamental gap and charge transfer state energies of molecular systems in the condensed phase. Here we use SRSH-PCM to address triplet excited states, and show its success in obtaining correspondence of the low-lying triplet states to the singlet–triplet gap in a similar way that the fundamental orbital gap corresponds to electron removal and addition energies. Importantly, the accuracy of the SRSH-PCM in calculating triplet excitations stands on the polarization consistent framework in addressing the scalar dielectric constant and without affecting the optimal tuning by triplet energies. Finally, the prospect of even further improving the SRSH-PCM accuracy in calculating triplet states can be achieved by optimal tuning on the basis of the spin multiplicity gap.

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

Quantum arrival and dwell times via idealized clocks

A number of approaches to the problem of defining arrival- and dwell-time probabilities in quantum theory makes use of idealized models of clocks. An interesting question is the extent to which the probabilities obtained in this way are related to standard semiclassical results. In this paper, we explore this question using a reasonably general clock model, solved using path-integral methods. We find that, in the weak-coupling regime, where the energy of the clock is much less than the energy of the particle it is measuring, the probability for the clock pointer can be expressed in terms of the probability current in the case of arrival times, and the dwell-time operator in the case of dwell times, the expected semiclassical results. In the regime of strong system-clock coupling, we find that the arrival-time probability is proportional to the kinetic-energy density, consistent with an earlier model involving a complex potential. We argue that, properly normalized, this may be the generically expected result in this regime. We show that these conclusions are largely independent of the form of the clock Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Extended scalar-tensor theories of gravity

We study new consistent scalar-tensor theories of gravity recently introduced by Langlois and Noui with potentially interesting cosmological applications. We derive the conditions for the existence of a primary constraint that prevents the propagation of an additional dangerous mode associated with higher order equations of motion. We then classify the most general, consistent scalar-tensor theories that are at most quadratic in the second derivatives of the scalar field. In addition, we investigate the possible connection between these theories and (beyond) Horndeski through conformal and disformal transformations. Finally, we point out that these theories can be associated with new operators in the effective field theory of dark energy, which might open up new possibilities to test dark energy models in future surveys.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Atomic-resolution structural and spectroscopic evidence for the synthetic realization of two-dimensional copper boride

Since the first realization of borophene on Ag(111), two-dimensional (2D) boron nanomaterials have attracted substantial interest because of their polymorphic diversity and potential for hosting solid-state quantum phenomena. Here, we use atomic-resolution scanning tunneling microscopy (STM) and field-emission resonance (FER) spectroscopy to elucidate the structure and properties of atomically thin boron phases grown on Cu(111). Specifically, FER spectroscopy reveals charge transfer and electronic states that strongly differ from the decoupled borophene phases observed on silver, suggesting that the deposition of boron on copper results in strong covalent bonding characteristic of a 2D copper boride. This conclusion is reinforced by detailed STM characterization of line defects that are consistent with density functional theory calculations for atomically thin Cu8B14. This evidence for 2D copper boride is likely to motivate future synthetic efforts aimed at expanding the relatively unexplored family of atomically thin metal boride materials.

Science & Technology - Other Topics↗
DOE OSTI2022

Ab initio study on fcc Pr with correlation matrix renormalization theory

Here, we studied fcc praseodymium (Pr) with the ab initio correlation matrix renormalization theory (CMRT) explicitly calculating the Coulomb interactions among basis orbitals and without using any adjustable parameters to work for strongly correlated electron systems. We calculated its total energy in a paramagnetic ground state and studied the role of the correlated 4f electrons in the system. Good agreement was obtained between CMRT and experiments in the pressure volume dependence of the fcc phase. We also compared the CMRT results against other theoretical methods including local density approximation + dynamical mean-field theory and showed consistent results among them. Moreover, we found the normalized local charge fluctuation of the 4f electrons as the function of volume exhibits a clear slope change at the volume collapse region, indicating a switch in their correlation nature there.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Weak crystallization theory of metallic alloys

Crystallization is one of the most familiar, but hardest to analyze, phase transitions. The principal reason is that crystallization typically occurs via a strongly first-order phase transition, and thus rigorous treatment would require comparing energies of an infinite number of possible crystalline states with the energy of liquid. A great simplification occurs when crystallization transition happens to be weakly first order. In this case, weak crystallization theory, based on unbiased Ginzburg-Landau expansion, can be applied. Even beyond its strict range of validity, it has been a useful qualitative tool for understanding crystallization. In its standard form, however, weak crystallization theory cannot explain the existence of a majority of observed crystalline and quasicrystalline states. Here we extend the weak crystallization theory to the case of metallic alloys. In this paper, we identify a singular effect of itinerant electrons on the form of weak crystallization free energy. It is geometric in nature, generating strong dependence of free energy on the angles between ordering wave vectors of ionic density. That leads to stabilization of fcc, rhombohedral, and icosahedral quasicrystalline (iQC) phases, which are absent in the generic theory with only local interactions. Finally, as an application, we find the condition for stability of iQC that is consistent with the Hume-Rothery rules known empirically for the majority of stable iQC; namely, the length of the primary Bragg-peak wave vector is approximately equal to the diameter of the Fermi sphere.

36 MATERIALS SCIENCE↗
DOE OSTI2014

On the Molière theory of multiple scattering of charged particles (1947–1948) and its critique in subsequent years

Several “misconceptions” regarding the theory of multiple scattering of fast charged particles in matter developed by Molière in 1947–1948 and its application in the analysis of experimental results are discussed. It is shown that the critics of this theory misinterpreted the Molière method for determining the cross section of particle scattering by atoms with the screening of their nuclear fields by electron shells described by the Thomas-Fermi statistical model. If the original Molière method is applied consistently, the obtained scattering cross section generally agrees with the results of later classical calculations carried out by Lindhard and his collaborators and other authors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Fluid dynamic mathematical aspects of supernova remnants

Supernovae—explosions of stars—are a central problem in astrophysics since they contain information on the entire process of stellar evolution and nucleosynthesis. Rayleigh–Taylor (RT) and Richtmyer–Meshkov (RM) instabilities, developing during the supernova blast, lead to intense interfacial RT/RM mixing of the star's materials and couple astrophysical to atomic scales. This work analyzes some fluid dynamic mathematical aspects of the titanic task of supernova's blast. We handle mathematical challenges of RT/RM dynamics in supernova relevant conditions by directly linking the conservation laws governing RT/RM dynamics to symmetry-based momentum model, by exactly deriving the model parameters in the scale-dependent and scale-invariant regimes, and by exploring the special self-similar class for RT/RM interfacial mixing with variable accelerations. Here we reveal that RT/RM dynamics is strongly influenced by deterministic (the initial and the flow) conditions in the scale-dependent linear and nonlinear regimes and in the self-similar mixing regime. The theory outcomes are consistent with the observations of supernova remnants, explain the results of the scaled laboratory experiments in high energy density plasmas, and yield the design of future experiments for the accurate quantification of RT/RM dynamics in supernova relevant conditions. We find that from fluid dynamic mathematical perspectives, supernovae can be regarded as an astrophysical initial value problem. Along with the guidance of what explodes at microscopic scales, supernova remnants encapsulate information on the explosion hydrodynamics and the associated deterministic conditions at macroscopic scales. We urge such effects be considered in interpretations of the observational data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Fibers add flavor. Part II. 5d SCFTs, gauge theories, and dualities

In [1, 2] we proposed an approach based on graphs to characterize 5d superconformal field theories (SCFTs), which arise as compactifications of 6d $$ \mathcal{N} $$ N = (1 , 0) SCFTs. The graphs, so-called combined fiber diagrams (CFDs), are derived using the realization of 5d SCFTs via M-theory on a non-compact Calabi-Yau threefold with a canonical singularity. In this paper we complement this geometric approach by connecting the CFD of an SCFT to its weakly coupled gauge theory or quiver descriptions and demonstrate that the CFD as recovered from the gauge theory approach is consistent with that as determined by geometry. To each quiver description we also associate a graph, and the embedding of this graph into the CFD that is associated to an SCFT provides a systematic way to enumerate all possible consistent weakly coupled gauge theory descriptions of this SCFT. Furthermore, different embeddings of gauge theory graphs into a fixed CFD can give rise to new UV-dualities for which we provide evidence through an analysis of the prepotential, and which, for some examples, we substantiate by constructing the M-theory geometry in which the dual quiver descriptions are manifest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Franck-Condon electron emission from polar semiconductor photocathodes

An analytical formulation of (optical-)phonon-mediated and momentum-resonant Franck-Condon emission of photoexcited electrons from polar semiconductors is shown to be very consistent with (i) the observed emission properties of a cesiated Ga⁢As⁢(001) photocathode at 808 nm [J. Phys. D: Appl. Phys. 54, 205301 (2021)] and (ii) the measured spectral emission properties of a Ga⁢N(0001) photocathode from just below its bandgap energy to 5 eV. The theoretical analysis in the parabolic band approximation predicts the form of both the quantum efficiency and mean transverse energy of photoemission as a function of the photocathode’s electron affinity and the electron temperature in the vicinity of its emission face. The good agreement between theory and experimental data also suggests that sub-10-nm rms surface roughness effects are not significant for polar semiconductor photocathodes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

QCD Resummation for Jet Substructures

We provide a novel development in jet physics by predicting the energy profiles of light-quark and gluon jets in the framework of perturbative QCD. Resumming large logarithmic contributions to all orders in the coupling constant, our predictions are shown to agree well with Tevatron CDF and Large Hadron Collider CMS data. We also extend our resummation formalism to the invariant mass distributions of light-quark and gluon jets produced in hadron collisions. The predicted peak positions and heights in jet mass distributions are consistent with CDF data within uncertainties induced by parton distribution functions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Field Theories for type-II fractons

We derive an effective field theory for a type-II fracton starting from the Haah code on the lattice. The effective topological theory is not given exclusively in terms of an action; it must be supplemented with a condition that selects physical states. Without the constraint, the action only describes a type-I fracton. The constraint emerges from a condition that cube operators multiply to the identity, and it cannot be consistently implemented in the continuum theory at the operator level, but only in a weaker form, in terms of matrix elements of physical states. Informed by these studies and starting from the opposite end, i.e., the continuum, we discuss a Chern-Simons-like theory that does not need a constraint or projector, and yet has no mobile excitations. Whether this continuum theory admits a lattice counterpart remains unanswered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Triplet-pair spin signatures from macroscopically aligned heteroacenes in an oriented single crystal

The photo-driven process of singlet fission generates coupled triplet pairs (TT) with fundamentally intriguing and potentially useful properties. The quintet 5 TT 0 sublevel is particularly interesting for quantum information because it is highly entangled, is addressable with microwave pulses, and could be detected using optical techniques. Previous theoretical work on a model Hamiltonian and nonadiabatic transition theory, called the JDE model, has determined that this sublevel can be selectively populated if certain conditions are met. Among the most challenging, the molecules within the dimer undergoing singlet fission must have their principal magnetic axes parallel to one another and to an applied Zeeman field. Here, we present time-resolved electron paramagnetic resonance (TR-EPR) spectroscopy of a single crystal sample of a tetracenethiophene compound featuring arrays of dimers aligned in this manner, which were mounted so that the orientation of the field relative to the molecular axes could be controlled. The observed spin sublevel populations in the paired TT and unpaired (T+T) triplets are consistent with predictions from the JDE model, including preferential 5 TT 0 formation at z ‖ B 0 , with one caveat—two 5 TT spin sublevels have little to no population. This may be due to crossings between the 5 TT and 3 TT manifolds in the field range investigated by TR-EPR, consistent with the intertriplet exchange energy determined by monitoring photoluminescence at varying magnetic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Logarithmic corrections to black hole entropy from Kerr/CFT

It has been shown by A. Sen that logarithmic corrections to the black hole area-entropy law are entirely determined macroscopically from the massless particle spectrum. They therefore serve as powerful consistency checks on any proposed enumeration of quantum black hole microstates. Furthermore, Sen’s results include a macroscopic computation of the logarithmic corrections for a five-dimensional near extremal Kerr-Newman black hole. We compute these corrections microscopically using a stringy embedding of the Kerr/CFT correspondence and find perfect agreement.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Electronic transition above room temperature in CaMn{sub 7}O{sub 12} films

We report on the electronic phase transition in CaMn{sub 7}O{sub 12} quadruple perovskite films synthesized by oxide molecular beam epitaxy on SrLaAlO{sub 4} and La{sub 0.3}Sr{sub 0.7}Al{sub 0.65}Ta{sub 0.35}O{sub 3} substrates. We use x-ray diffraction and transmission electron microscopy to confirm that the CaMn{sub 7}O{sub 12} phase has been realized. Temperature dependent resistivity measurements reveal a signature of a charge ordering phase transition at ≈425 K, consistent with bulk CaMn{sub 7}O{sub 12}. The transition temperature is found to be relatively invariant to changes in the cation stoichiometry. Density functional theory calculations reveal the changes in atomic and electronic structure induced by the charge ordering transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗