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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory

We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain. The simple Jaynes-Cummings-type model Hamiltonian typically utilized in such simulations is replaced with one in which the molecular component of the coupled system is treated in a fully ab initio way, resulting in a computationally efficient description of general plasmon-molecule interactions. Mutual polarization effects are easily incorporated within a standard ground-state Hartree-Fock computation, and time-dependent simulations carry the same formal computational scaling as real-time time-dependent Hartree-Fock theory. As a proof of principle, we apply this generalized method to the emergence of a Fano-like resonance in coupled molecule-plasmon systems; this feature is quite sensitive to the nanoparticle-molecule separation and the orientation of the molecule relative to the polarization of the external electric field.

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

On the consistency of the Wheeler-deWitt equation in the quantized Eddington-inspired Born-Infeld gravity

In this study, we re-examine the quantum geometrodynamical approach within the Eddington-inspired-Born-Infeld theory of gravity, which was first proposed in our previous work [1]. A thorough analysis of the classical Hamiltonian with constraints is carried and the correctness and self-consistency of the modified Wheeler deWitt equation (WDW) is studied. We find that based on the newly obtained WDW equation derived with the use of the Dirac brackets, the conclusion reached in ref. [2] can be corroborated. Lastly, the big rip singularity present in the classical theory, and induced by a phantom perfect fluid, is expected to be avoided when quantum effects encoded on the modified WDW equation are taken into account.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Generating and manipulating quantized vortices on-demand in a Bose-Einstein condensate: A numerical study

Here, we numerically investigate an experimentally viable method for generating and manipulating on-demand several vortices in a highly oblate atomic Bose-Einstein condensate (BEC) in order to initialize complex vortex distributions for studies of vortex dynamics. The method utilizes moving laser beams to generate, capture, and transport vortices inside and outside the BEC. This methodology is examined in detail and shows a wide parameter range of applicability for the prototypical two-vortex case, as well as case examples of producing and manipulating several vortices for which there is no net circulation, corresponding to equal numbers of positive and negative circulation vortices, and cases for which there is one net quantum of circulation. We also find that the presence of dissipation can help stabilize the pinning of the vortices on their respective laser beam pinning sites. Finally, we illustrate how to utilize laser beams as repositories that hold large numbers of vortices and how to deposit individual vortices in a sequential fashion in the repositories in order to construct superfluid flows about the repository beams with several quanta of circulation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Second harmonic generation in topological insulators under quantizing magnetic fields

We theoretically investigate the second harmonic generation (SHG) of topological insulator surface states in a perpendicular magnetic field. Our theory is based on the microscopic expression of the second-order magneto-optical conductivity developed from the density matrix formalism, taking into account hexagonal warping effects on the surface states' band structure. Using numerically exact Landau-level energies and wave functions including hexagonal warping, we calculate the spectrum of SHG conductivities under normal incidence for different values of magnetic field and chemical potential. The imaginary parts of the SHG conductivities show prominent resonant peaks corresponding to one-photon and two-photon inter-Landau-level transitions. Treating the hexagonal warping term perturbatively, these transitions are clarified analytically within a perturbation theory from which approximate selection rules for the allowable optical transitions for SHG are determined. Furthermore, our results show extremely high SHG susceptibility that is easily tunable by magnetic field and doping level for topological surface states in the far-infrared regime, exceeding that of many conventional nonlinear materials. This work highlights the key role of hexagonal warping effects in generating second-order optical responses and provides insights into the nonlinear magneto-optical properties of the topological insulators.

Landau levels↗
DOE OSTI2014

Symmetry breaking and Landau quantization in topological crystalline insulators

In the recently discovered topological crystalline insulators SnTe and Pb 1–x Sn x (Te, Se), crystal symmetry and electronic topology intertwine to create topological surface states with many interesting features including Lifshitz transition, Van-Hove singularity, and fermion mass generation. These surface states are protected by mirror symmetry with respect to the (110) plane. In this work we present a comprehensive study of the effects of different mirror-symmetry-breaking perturbations on the (001) surface band structure. Pristine (001) surface states have four branches of Dirac fermions at low energy. We show that ferroelectric-type structural distortion generates a mass and gaps out some or all of these Dirac points, while strain shifts Dirac points in the Brillouin zone. An in-plane magnetic field leaves the surface state gapless, but introduces asymmetry between Dirac points. Finally, an out-of-plane magnetic field leads to discrete Landau levels. We show that the Landau level spectrum has an unusual pattern of degeneracy and interesting features due to the unique underlying band structure. Furthermore this suggests that Landau level spectroscopy can detect and distinguish between different mechanisms of symmetry breaking in topological crystalline insulators.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Topological quantization of energy transport in micromechanical and nanomechanical lattices

Topological effects typically discussed in the context of quantum physics are emerging as one of the central paradigms of physics. Here in this study, we demonstrate the role of topology in energy transport through dimerized micro- and nanomechanical lattices in the classical regime, i.e., essentially “masses and springs.” We show that the thermal conductance factorizes into topological and nontopological components. The former takes on three discrete values and arises due to the appearance of edge modes that prevent good contact between the heat reservoirs and the bulk, giving a length-independent reduction of the conductance. In essence, energy input at the boundary mostly stays there, an effect robust against disorder and nonlinearity. In conclusion, these results bridge two seemingly disconnected disciplines of physics, namely topology and thermal transport, and suggest ways to engineer thermal contacts, opening a direction to explore the ramifications of topological properties on nanoscale technology.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Majorana lattices from the quantized Hall limit of a proximitized spin-orbit coupled electron gas

Motivated by recent experiments demonstrating intricate quantum Hall physics on the surface of elemental bismuth, we consider proximity coupling an 𝑠-wave superconductor to a two-dimensional electron gas with strong Rashba spin-orbit interactions in the presence of a strong perpendicular magnetic field. We focus on the high-field limit so that the superconductivity can be treated as a perturbation to the low-lying Landau levels. In the clean case, wherein the superconducting order parameter takes the form of an Abrikosov vortex lattice, we show that a lattice of hybridized Majorana modes emerges near the plateau transition of the lowest Landau level. However, unless magnetic-symmetry-violating perturbations are present, the system always has an even number of chiral Majorana edge modes and thus is strictly speaking Abelian in nature, in agreement with previous work on related setups. Interestingly, however, a weak topological superconducting phase can very naturally be stabilized near the plateau transition for the square vortex lattice. Furthermore, the relevance of our findings to potential near-term experiments on proximitized materials such as bismuth will be discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗