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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 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Stability and molecular pathways to the formation of spin defects in silicon carbide

Abstract Spin defects in wide-bandgap semiconductors provide a promising platform to create qubits for quantum technologies. Their synthesis, however, presents considerable challenges, and the mechanisms responsible for their generation or annihilation are poorly understood. Here, we elucidate spin defect formation processes in a binary crystal for a key qubit candidate—the divacancy complex (VV) in silicon carbide (SiC). Using atomistic models, enhanced sampling simulations, and density functional theory calculations, we find that VV formation is a thermally activated process that competes with the conversion of silicon (V Si ) to carbon monovacancies (V C ), and that VV reorientation can occur without dissociation. We also find that increasing the concentration of V Si relative to V C favors the formation of divacancies. Moreover, we identify pathways to create spin defects consisting of antisite-double vacancy complexes and determine their electronic properties. The detailed view of the mechanisms that underpin the formation and dynamics of spin defects presented here may facilitate the realization of qubits in an industrially relevant material.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Interface conformal anomalies

We consider two d ≥ 2 conformal field theories (CFTs) glued together along a codimension one conformal interface. The conformal anomaly of such a system contains both bulk and interface contributions. In a curved-space setup, we compute the heat kernel coefficients and interface central charges in free theories. The results are consistent with the known boundary CFT data via the folding trick. In d = 4, two interface invariants generally allowed as anomalies turn out to have vanishing interface charges. These missing invariants are constructed from components with odd parity with respect to flipping the orientation of the defect. We conjecture that all invariants constructed from components with odd parity may have vanishing coefficient for symmetric interfaces, even in the case of interacting interface CFT.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Challenging the minimal supersymmetric SU(5) model

We review the main constraints on the parameter space of the minimal renormalizable supersymmetric SU(5) grand unified theory. They consist of the Higgs mass, proton decay, electroweak symmetry breaking and fermion masses. Superpartner masses are constrained both from below and from above, giving hope for confirming or definitely ruling out the theory in the future. This contribution is based on Ref. [1].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Axion wormholes with massive dilaton

Abstract If Euclidean wormholes contribute meaningfully to the path integral of quantum gravity they can have important implications for particle physics and cosmology. The dominant effects arise from wormholes whose sizes are comparable to the cut-off scale of effective field theory, for which ultraviolet corrections become relevant. We study corrections to classical axion wormhole solutions in string motivated scenarios in which the dilaton partner of the axion becomes massive. We find corrections near the neck region which are consistent with a recent version of the weak gravity conjecture for axions.

Astronomy & Astrophysics↗
DOE OSTI2014

5-dimensional braneworld with gravitating Nambu–Goto matching conditions

We continue the investigation of a recent proposal on alternative matching conditions for self-gravitating defects which generalize the standard matching conditions. The reasoning for this study is the need for consistency of the various codimension defects and the existence of a meaningful equation of motion at the probe limit, things that seem to lack from the standard approach. These matching conditions arise by varying the brane–bulk action with respect to the brane embedding fields (and not with respect to the bulk metric at the brane position) in a way that takes into account the gravitational back-reaction of the brane to the bulk. They always possess a Nambu–Goto probe limit and any codimension defect is seemingly consistent for any second order bulk gravity theory. Here, we consider in detail the case of a codimension-1 brane in five-dimensional Einstein gravity, derive the generic alternative junction conditions and find the Z{sub 2}-symmetric braneworld cosmology, as well as its bulk extension. Compared to the standard braneworld cosmology, the new one has an extra integration constant which accounts for the today matter and dark energy contents, therefore, there is more freedom for accommodating the observed cosmic features. One branch of the solution possesses the asymptotic linearized LFRW regime. We have constrained the parameters so that to have a recent passage from a long deceleration era to a small today acceleration epoch and we have computed the age of the universe, consistent with current data, and the time-varying dark energy equation of state. For a range of the parameters it is possible for the presented cosmology to provide a large acceleration in the high energy regime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Information-based physics, influence, and forces

In recent works, Knuth and Bahreyni have demonstrated that the concepts of space and time are emergent in a coarse-grained model of direct particle-particle influence. In addition, Knuth demonstrated that observer-made inferences regarding the free particle, which is defined as a particle that influences others, but is not itself influenced, result in a situation identical to the Feynman checkerboard model of the Dirac equation. This suggests that the same theoretical framework that gives rise to an emergent spacetime is consistent with quantum mechanics. In this paper, we begin to explore the effect of influence on the emergent properties of a particle. This initial study suggests that when a particle is influenced, it is interpreted as accelerating in a manner consistent with special relativity implying that, at least in this situation, influence can be conceived of as a force.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Generalized Kepler problems. I. Without magnetic charges

For each simple euclidean Jordan algebra V of rank {rho} and degree {delta}, we introduce a family of classical dynamic problems. These dynamical problems all share the characteristic features of the Kepler problem for planetary motions, such as the existence of Laplace-Runge-Lenz vector and hidden symmetry. After suitable quantizations, a family of quantum dynamic problems, parametrized by the nontrivial Wallach parameter {nu}, is obtained. Here, {nu} Element-Of W(V):={l_brace}k({delta}/2) Double-Vertical-Line k=1,...,({rho}-1){r_brace} Union (({rho}-1)({delta}/2),{infinity}) and was introduced by N. Wallach to parametrize the set of nontrivial scalar-type unitary lowest weight representations of the conformal group of V. For the quantum dynamic problem labelled by {nu}, the bound state spectra is -(1/2/(I+{nu}({rho}/2)){sup 2}), I= 0, 1, Horizontal-Ellipsis and its Hilbert space of bound states gives a new realization for the afore-mentioned representation labelled by {nu}. A few results in the literature about these representations become more explicit and more refined. The Lagrangian for a classical Kepler-type dynamic problem introduced here is still of the simple form: (1/2) parallel x parallel {sup 2}+(1/r). Here, x is the velocity of a unit-mass particle moving on the space consisting of V's semi-positive elements of a fixed rank, and r is the inner product of x with the identity element of V.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Theoretical and experimental EPR and optical studies of [Cu(1-meim){sub 4}(H{sub 2}O)]·2Cl·H{sub 2}O single crystals

[Cu(1-meim){sub 4}(H{sub 2}O)]·2Cl·H{sub 2}O (1-meim: 1-methylimidazole) complex has been investigated by EPR and UV techniques. EPR spectra of [Cu(1-meim){sub 4}(H{sub 2}O)]·2Cl·H{sub 2}O single crystal have been studied at room temperature. The spin Hamiltonian parameters (g and hyperfine (A) values) have been calculated. The results indicate the rhombic symmetry around the paramagnetic Cu{sup 2+} center. The perturbation approach has been applied to spin Hamiltonian to calculate the g and A values theoretically. Crystal field parameters were also obtained both experimentally and theoretically. Using both types of spectroscopic techniques the molecular bonding coefficients were calculated. The consistency of results with some other studies was reached.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces

Here, this paper evaluates the accuracy of the Hermitian form of the downfolding procedure using the double unitary coupled cluster (DUCC) ansatz on the benchmark systems of linear chains of hydrogen atoms, H6 and H8. The computational infrastructure employs the occupation-number-representation codes to construct the matrix representation of arbitrary second-quantized operators, allowing for the exact representation of exponentials of various operators. The tests demonstrate that external amplitudes from standard single-reference coupled cluster methods that sufficiently describe external (out-of-active-space) correlations reliably parameterize the Hermitian downfolded effective Hamiltonians in the DUCC formalism. The results show that this approach can overcome the problems associated with losing the variational character of corresponding energies in the corresponding SR-CC theories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Conservation of ζ with radiative corrections from heavy field

In this paper, we address a possible impact of radiative corrections from a heavy scalar field χ on the curvature perturbation ζ. Integrating out χ, we derive the effective action for ζ, which includes the loop corrections of the heavy field χ. When the mass of χ is much larger than the Hubble scale H, the loop corrections of χ only yield a local contribution to the effective action and hence the effective action simply gives an action for ζ in a single field model, where, as is widely known, ζ is conserved in time after the Hubble crossing time. Meanwhile, when the mass of χ is comparable to H, the loop corrections of χ can give a non-local contribution to the effective action. Because of the non-local contribution from χ, in general, ζ may not be conserved, even if the classical background trajectory is determined only by the evolution of the inflaton. In this paper, we derive the condition that ζ is conserved in time in the presence of the radiative corrections from χ. Namely, we show that when the dilatation invariance, which is a part of the diffeomorphism invariance, is preserved at the quantum level, the loop corrections of the massive field χ do not disturb the constant evolution of ζ at super Hubble scales. In this discussion, we show the Ward-Takahashi identity for the dilatation invariance, which yields a consistency relation for the correlation functions of the massive field χ.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Defects in SiC for Quantum Computing

Many novel materials are being actively considered for quantum information science and for realizing high-performance qubit operation at room temperature. It is known that deep defects in wide-band gap semiconductors can have spin states and long coherence times suitable for qubit operation. We theoretically investigate from ab-initio density functional theory (DFT) that the defect states in the hexagonal silicon carbide (4H-SiC) are potential qubit materials. The DFT supercell calculations were performed with the local-orbital and pseudopotential methods including hybrid exchange-correlation functionals. Di-vacancies in SiC supercells yielded defect levels in the gap consisting of closely spaced doublet just above the valence band edge, and higher levels in the band gap. The divacancy with a spin state of 1 is charge neutral. Furthermore, the divacancy is characterized by C-dangling bonds and a Si-dangling bonds. Jahn-teller distortions and formation energies as a function of the Fermi level and single photon interactions with these defect levels will be discussed. In contrast, the anti-site defects where C, Si are interchanged have high formation energies of 5.4 eV and have just a single shallow defect level close to the valence band edge, with no spin. We will compare results including the defect levels from both the electronic structure approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Microwave resonant activation in hybrid single-gap/two-gap Josephson tunnel junctions

Microwave resonant activation is a powerful, straightforward technique to study classical and quantum systems, experimentally realized in Josephson junction devices cooled to very low temperatures. These devices typically consist of two single-gap superconductors separated by a weak link. We report the results of the first resonant activation experiments on hybrid thin film Josephson junctions consisting of a multi-gap superconductor (MgB 2 ) and a single-gap superconductor (Pb or Sn). We can interpret the plasma frequency in terms of theories both for conventional and hybrid junctions. Using these models, we determine the junction parameters including critical current, resistance, and capacitance and find moderately high quality factors of Q 0 ~100 for these junctions

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Macroscopic properties of triplon Bose-Einstein condensates

Magnetic insulators can be characterized by a gap separating the singlet ground state from the lowest-energy triplet, S=1 excitation. If the gap can be closed by the Zeeman interaction in applied magnetic field, the resulting quasiparticles, triplons, can have concentrations sufficient to undergo the Bose-Einstein condensates transition. We consider macroscopic properties of the triplon Bose-Einstein condensates in the Hartree-Fock-Bogoliubov approximation taking into account the anomalous averages. We prove that these averages play the qualitative role in the condensate properties. As a result, we show that with the increase in the external magnetic field at a given temperature, the condensate demonstrates an instability related to the appearance of nonzero phonon damping and a change in the characteristic dependence of the speed of sound on the magnetic field. The calculated magnetic susceptibility diverges when the external magnetic field approaches this instability threshold, providing a tool for the experimental verification of this approach. - Highlights: > A consistent theory of the triplon BEC should consider the anomalous density terms. > These terms strongly modify the macroscopic properties of the BEC. > They lead to the instability of the BEC in strong enough magnetic fields. > The instability can be observed in neutron scattering and magnetization experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Polar asymmetry of La{sub (1−δ)}Al{sub (1+δ)}O{sub 3}/SrTiO{sub 3} heterostructures probed by optical second harmonic generation

By combining transport measurements and optical second harmonic generation, we have investigated heterostructures formed between crystalline thin films of LaAlO{sub 3}, with varying stoichiometry and TiO{sub 2}-terminated SrTiO{sub 3}(001) substrates. Optical second harmonic generation directly probes the polarity of these heterostructures, thus complementing the transport data. The stoichiometry and the growth temperature are found to be critical parameters for controlling both the interfacial conductivity and the heterostructure polarity. In agreement with the previous work, all of the samples display an insulator-to-metal transition in the Al-reach region, with the conductivity first increasing and then saturating at the highest Al/La ratios. The second harmonic signal also increases as a function of the Al/La ratio, but, at the highest growth temperature, it does not saturate. This unusual behavior is consistent with the formation of an ordered structure of defect dipoles in the LaAlO{sub 3} film caused by the off-centering of excess Al atoms in agreement with the theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Neutron scattering study of the quasi-one-dimensional antiferromagnet Ba 2 CoSi 2 O 7

Magnetization and neutron scattering measurements have been carried out on an antiferromagnet Ba 2 CoSi 2 O 7 . The observed magnetic excitation is almost dispersionless, and the neutron intensity is only modulated along the [101] direction. The dispersionless magnetic excitation suggest that the Ba 2 CoSi 2 O 7 system is a quasi-one-dimensional antiferromagnet. Classical spin-wave theory for a one-dimensional antiferromagnet can explain the dispersionless spin excitation. Additionally, the magnetic structure determined by the measurement of the neutron powder diffraction is consistent with no observation of the multiferroic property in this system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

eQE: An open‐source density functional embedding theory code for the condensed phase

Abstract In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics (AIMD) simulations of large‐scale condensed‐phase systems containing 1000s of atoms. This code (available at http://eqe.rutgers.edu ) has been given the moniker of embedded Quantum ESPRESSO (eQE) as it is a generalization of the open‐source Quantum ESPRESSO (QE) suite of programs. The strengths of eQE reside in a hierarchical parallelization scheme that allows for an efficient and fully self‐consistent treatment of the electronic structure (via the addition of an additional DIIS extrapolation layer) while simultaneously exploiting the inherent symmetries and periodicities in the system (via sampling of subsystem‐specific first Brillouin zones and utilization of subsystem‐specific basis sets). While bulk liquids and molecular crystals are two classes of systems that exemplify the utility of the FDE approach (as these systems can be partitioned into weakly interacting subunits), we show that eQE has significantly extended this regime of applicability by outperforming standard semilocal Kohn–Sham DFT (KS‐DFT) for large‐scale heterogeneous catalysts with quite different layer‐specific electronic structure and intrinsic periodicities. eQE features very favorable strong parallel scaling for a model system of bulk liquid water composed of 256 water molecules, which allows for a significant decrease in the overall time to solution when compared to KS‐DFT. We show that eQE achieves speedups greater than one order of magnitude ( ) when performing AIMD simulations of such large‐scale condensed‐phase systems as: (1) molecular liquids via bulk liquid water represented by 1024 independent water molecules (3072 atoms with a 25.3× speedup over KS‐DFT), (2) polypeptide/biomolecule solvation via ( gly ) 6 solvated in (H 2 O) 395 (1230 atoms with a 38.6× speedup over KS‐DFT), and (3) molecular crystals via a 3 × 3 × 3 periodic supercell of pentacene (1940 atoms with a 12.0× speedup over KS‐DFT). These results represent a significant improvement over the current state‐of‐the‐art and now enable subsystem DFT‐based AIMD simulations of realistically sized condensed‐phase systems of interest throughout chemistry, physics, and materials science.

Genova, Alessandro↗
DOE OSTI2023

Grey Galaxies’ as an endpoint of the Kerr-AdS superradiant instability

Kerr-AdS d+1 black holes for d ≥ 3 suffer from classical superradiant instabilities over a range of masses above extremality. We conjecture that these instabilities settle down into Grey Galaxies (GGs) — a new class of coarse-grained solutions to Einstein’s equations which we construct in d = 3. Grey Galaxies are made up of a black hole with critical angular velocity ω = 1 in the ‘centre’ of AdS, surrounded by a large flat disk of thermal bulk gas that revolves around the centre of AdS at the speed of light. The gas carries a finite fraction of the total energy, as its parametrically low energy density and large radius are inversely related. GGs exist at masses that extend all the way down to the unitarity bound. Their thermodynamics is that of a weakly interacting mix of Kerr-AdS black holes and the bulk gas. Their boundary stress tensor is the sum of a smooth ‘black hole’ contribution and a peaked gas contribution that is delta function localized around the equator of the boundary sphere in the large N limit. We also construct another class of solutions with the same charges; ‘Revolving Black Holes (RBHs)’. RBHs are macroscopically charged SO(d, 2) descendants of AdS-Kerr solutions, and consist of ω = 1 black holes revolving around the centre of AdS at a fixed radial location but in a quantum wave function in the angular directions. RBH solutions are marginally entropically subdominant to GG solutions and do not constitute the endpoint of the superradiant instability. Nonetheless, we argue that supersymmetric versions of these solutions have interesting implications for the spectrum of supersymmetric states in, e.g. N = 4 Yang-Mills theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

A duality web in 2 + 1 dimensions and condensed matter physics

Building on earlier work in the high energy and condensed matter communities, we present a web of dualities in 2 + 1 dimensions that generalize the known particle/vortex duality. Some of the dualities relate theories of fermions to theories of bosons. Others relate different theories of fermions. For example, the long distance behavior of the 2+1-dimensional analog of QED with a single Dirac fermion (a theory known as U(1) 1/2 ) is identified with the O(2) Wilson-Fisher fixed point. The gauged version of that fixed point with a Chern-Simons coupling at level one is identified as a free Dirac fermion. The latter theory also has a dual version as a fermion interacting with some gauge fields. Assuming some of these dualities, other dualities can be derived. Our analysis resolves a number of confusing issues in the literature including how time reversal is realized in these theories. It also has many applications in condensed matter physics like the theory of topological insulators (and their gapped boundary states) and the problem of electrons in the lowest Landau level at half filling. (Our techniques also clarify some points in the fractional Hall effect and its description using flux attachment.) In addition to presenting several consistency checks, we also present plausible (but not rigorous) derivations of the dualities and relate them to 3 + 1-dimensional S-duality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗