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At least 145 records · Page 8

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DOE OSTI2018

Graphene Nanoribbon Superconductor

The possibility of the s-wave superconductive state in armchair graphene nanoribbons is studied within the attractive Hubbard model, standard BCS theory, and Green’s function approach. Bogoliubov de Gennes equations are derived for this system in the singlet state. A nonzero critical temperature is found which depends on the width of the system. This critical temperature decreases as the width of the system increases and for sufficiently large widths, its value reaches a constant amount which could be taken as the critical temperature of the graphene sheet. The critical temperature also depends on band-filling which, around half band-filling, shows a maximum. However, at half-filling, it drops to a lower value less than its maximum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Nanowire terahertz quantum cascade lasers

Quantum cascade lasers made of nanowire axial heterostructures are proposed. The dissipative quantum dynamics of their carriers is theoretically investigated using non-equilibrium Green functions. Their transport and gain properties are calculated for varying nanowire thickness, from the classical-wire regime to the quantum-wire regime. Our calculation shows that the lateral quantum confinement provided by the nanowires allows an increase of the maximum operation temperature and a strong reduction of the current density threshold compared to conventional terahertz quantum cascade lasers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

Peculiarities of the electron spectrum and metal-insulator transition in the strong correlation limit

Green's function in the paramagnetic phase of the Hubbard model with strong electron correlations is calculated by the many-electron operators method. The density of states pattern is considered in the case of half-filling (metal-insulator transition) and in the doped case. The effect of the low-temperature Kondo scattering on the energy spectrum is analyzed, and the results are compared with the results of the dynamical mean-field theory (DMFT).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Pulsed laser generation of ultrasound in a metal plate between the melting and ablation thresholds

The generation of ultrasound in a metal plate exposed to nanosecond pulsed laser heating, sufficient to cause melting but not ablation, is treated. Consideration is given to the spatial and temporal profiles of the laser pulse, penetration of the laser beam into the sample, the evolution of the melt pool, and thermal conduction in the melt and surrounding solid. The excitation of the ultrasound takes place over a few nanoseconds, and occurs predominantly within the thermal diffusion length of a micron or so beneath the surface. Because of this, the output of the thermal simulations can be represented as axially symmetric transient radial and normal surface force distributions. The epicentral displacement response at the opposite surface to these forces is obtained by two methods, the one based on the elastodynamic Green’s functions for plate geometry determined by the Cagniard generalized ray method, and the other using a finite element numerical method. The two approaches are in very close agreement. Numerical simulations are reported of the epicentral displacement response of a 3.12mm thick tungsten plate irradiated with a 4 ns pulsed laser beam with Gaussian spatial profile, at intensities below and above the melt threshold. Comparison is made between results obtained using available temperature dependent thermophysical data, and room temperature materials constants except near the melting point.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ{sub 1} ≥ λ{sub 2} ≥ λ{sub 3} ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ{sub 2}/λ{sub 1}) and (λ{sub 3}/λ{sub 2}) are essentially identical to each other in the liquids state. We also found that λ{sub 2} tends to be equal to the geometric average of λ{sub 1} and λ{sub 3}. In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Design and construction of a point-contact spectroscopy rig with lateral scanning capability

The design and realization of a cryogenic rig for point-contact spectroscopy measurements in the needle-anvil configuration is presented. Thanks to the use of two piezoelectric nano-positioners, the tip can move along the vertical (z) and horizontal (x) direction and thus the rig is suitable to probe different regions of a sample in situ. Moreover, it can also form double point-contacts on different facets of a single crystal for achieving, e.g., an interferometer configuration for phase-sensitive measurements. For the later purpose, the sample holder can also host a Helmholtz coil for applying a small transverse magnetic field to the junction. A semi-rigid coaxial cable can be easily added for studying the behavior of Josephson junctions under microwave irradiation. The rig can be detached from the probe and thus used with different cryostats. The performance of this new probe has been tested in a Quantum Design PPMS system by conducting point-contact Andreev reflection measurements on Nb thin films over large areas as a function of temperature and magnetic field.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Role of Nematicity in Controlling Spin Fluctuations and Superconducting Tc in Bulk FeSe

FeSe undergoes a transition from a tetragonal to a slightly orthorhombic phase at 90 K and becomes a superconductor below 8 K. The orthorhombic phase is sometimes called a nematic phase because quantum oscillation, neutron, and other measurements detect a significant asymmetry in x and y. How nematicity affects superconductivity has recently become a matter of intense speculation. Here, we employ an advanced ab initio Green's function description of superconductivity and show that bulk tetragonal FeSe would, in principle, superconduct with almost the same critical temperature Tc as the nematic phase. The mechanism driving the observed nematicity is not yet understood. Since the present theory underestimates it, we simulate the full nematic asymmetry by artificially enhancing the orthorhombic distortion. For benchmarking, we compare theoretical spin susceptibilities against experimentally observed data over all energies and relevant momenta. When the orthorhombic distortion is adjusted to correlate with observed nematicity in spin susceptibility, the enhanced nematicity causes spectral weight redistribution in the Fe-3dxz and Fe-dyz orbitals, but it leads to at most a 10-15% increment in Tc. This is because the dxy orbital always remains the most strongly correlated and provides most of the source of the superconducting glue. Nematicity suppresses the density of states at the Fermi level; nevertheless, Tc increases, in contradiction to both BCS theory and the theory of Bose-Einstein condensation. We show how the increase is connected to the structure of the particle-particle vertex. Our results suggest that while nematicity may be an intrinsic property of bulk FeSe, it is not the primary force driving the superconducting pairing.

bulk FeSe↗

DOE OSTI2025

Exciton thermalization dynamics in monolayer MoS2: A first-principles Boltzmann equation study

Understanding exciton thermalization is critical for optimizing optoelectronic and photocatalytic processes in many materials. However, it is hard to access the dynamics of such processes experimentally, especially on systems such as monolayer transition metal dichalcogenides, where various low-energy excitations pathways can compete for exciton thermalization. Here, we study exciton dynamics due to exciton-phonon scattering in monolayer MoS2 from a first-principles, interacting Green's function approach, to obtain the relaxation and thermalization of low-energy excitons following different initial excitations at different temperatures. We find that the thermalization occurs on a picosecond time scale at 300 K but can increase by an order of magnitude at 100 K. The long total thermalization time, owing to the nature of its excitonic band structure, is dominated by slow spin-flip scattering processes in monolayer MoS2. In contrast, thermalization of excitons in individual spin-aligned and spin-anti-aligned channels can be achieved within a few hundred fs when exciting higher-energy excitons. We further simulate the intensity spectrum of time-resolved angle-resolved photoemission spectroscopy experiments and anticipate that such calculations may serve as a map to correlate spectroscopic signatures with microscopic exciton dynamics.

Chan, Yang-hao↗

DOE OSTI2024

Analyzing the effect of doping concentration in split-well resonant-phonon terahertz quantum cascade lasers

The effect of doping concentration on the temperature performance of the novel split-well resonant-phonon (SWRP) terahertz quantum-cascade laser (THz QCL) scheme supporting a clean 4-level system design was analyzed using non-equilibrium Green’s functions (NEGF) calculations. Experimental research showed that increasing the doping concentration in these designs led to better results compared to the split-well direct-phonon (SWDP) design, which has a larger overlap between its active laser states and the doping profile. However, further improvement in the temperature performance was expected, which led us to assume there was an increased gain and line broadening when increasing the doping concentration despite the reduced overlap between the doped region and the active laser states. Through simulations based on NEGF calculations we were able to study the contribution of the different scattering mechanisms on the performance of these devices. We concluded that the main mechanism affecting the lasers’ temperature performance is electron-electron (e-e) scattering, which largely contributes to gain and line broadening. Interestingly, this scattering mechanism is independent of the doping location, making efforts to reduce overlap between the doped region and the active laser states less effective. Optimization of the e-e scattering thus could be reached only by fine tuning of the doping density in the devices. By uncovering the subtle relationship between doping density and e-e scattering strength, our study not only provides a comprehensive understanding of the underlying physics but also offers a strategic pathway for overcoming current limitations. This work is significant not only for its implications on specific devices but also for its potential to drive advancements in the entire THz QCL field, demonstrating the crucial role of e-e scattering in limiting temperature performance and providing essential knowledge for pushing THz QCLs to new temperature heights.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Fluctuations analysis of spin susceptibility: Néel ordering revisited in dynamical mean field theory

Here in this paper, we revisit the antiferromagnetic (AF) phase diagram of the single-band three-dimensional half-filled Hubbard model on a simple cubic lattice studied within the dynamical mean field theory (DMFT). Although this problem has been investigated extensively in the literature, a comprehensive understanding of the impact of the different one- and, in particular, two-particle local correlation functions of DMFT on the AF transition temperature is still missing. We have, hence, performed a fluctuation analysis of T N with respect to different local bosonic fluctuations (charge, spin, particle-particle) contained in the two-particle vertex of DMFT. Our results indicate that, beyond weak coupling, the screening of the DMFT vertex by local fluctuations leads to an enhancement of T N with respect to a random phase approximation (RPA) like calculation where this vertex is replaced by the bare interaction. The overall suppression of T N in DMFT with respect to RPA is then solely due to the incoherence introduced by the DMFT self-energy in the one-particle Green's functions. This illustrates the Janus-faced role of the local moment formation in the DMFT solution of the Hubbard model, which leads to completely opposite effects in the one- and two-particle correlation functions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Analytical solution for partial heating on the exterior of the pipe with application to measuring fluid flow rate

An analytical model using Green’s functions for partial external heating of a pipe is developed, which results in an exact mathematical solution for the radial and axial temperature distribution in the pipe wall. Partial heating consists of a constant heat flux function imposed over a small section of the exterior of a pipe and for a limited time duration. The solution comprises steady-state and transient parts, and an algebraic identity is used to decrease the number of summation terms in the slowly-converging steady- state part. Intrinsic verification principles are used to verify the solution. As an example application, this transient solution is applied toward the development of a simple, noninvasive method for in-field measurement of the flow rate in pipes. Furthermore, to simulate this application, a pulse of energy is imposed to the wall of the pipe, and the developed mathematical solution is used to find the flow rate of the fluid inside the pipe. An optimal experiment is designed to find the best measurement location and time.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys

In this work, a parameter-free electronic structure approach is applied to the study of stability and chemical order in the 15 substitutional body-centered cubic (bcc)-based alloys made of the six transition metals of groups 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. The method is based on a Green’s function description of the electronic structure of the random alloys. Configurational order is treated within the generalized perturbation method, and temperature effects are examined with a generalized mean-field approach. In contrast to the results summarized in the assessed phase diagrams, stability and ordering trends are predicted in a broad range of alloy composition for at least seven alloys, and explanation is found in their electronic structure properties. Short-range order results, thermodynamics analysis, and bcc-based phase diagrams are also presented.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Computational modeling of properties

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wide-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid 2-6 semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

Franz, Judy R.↗

NASA NTRS1994

Computational modeling of properties

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wise-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid II-VI semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

Franz, Judy R.↗

NASA NTRS2013

Jet Surface Interaction-Scrubbing Noise

Generation of sound due to scrubbing of a jet flow past a nearby solid surface is investigated within the framework of the generalized acoustic analogy theory. The analysis applies to the boundary layer noise generated at and near a wall, and excludes the scattered noise component that is produced at the leading or the trailing edge. While compressibility effects are relatively unimportant at very low Mach numbers, frictional heat generation and thermal gradient normal to the surface could play important roles in generation and propagation of sound in high speed jets of practical interest. A general expression is given for the spectral density of the far-field sound as governed by the variable density Pridmore- Brown equation. The propagation Green's function should be solved numerically starting with the boundary conditions on the surface and subject to specified mean velocity and temperature profiles between the surface and the observer. The equivalent sources of aerodynamic sound are associated with non-linear momentum flux and enthalpy flux terms that appear in the linearized Navier-Stokes equations. These multi-pole sources should be modeled and evaluated with input from a Reynolds-Averaged Navier-Stokes (RANS) solver with an appropriate turbulence model.

Khavaran, Abbas↗

DOE OSTI2014

Comparative analysis of quantum cascade laser modeling based on density matrices and non-equilibrium Green's functions

We study the operation of an 8.5 μm quantum cascade laser based on GaInAs/AlInAs lattice matched to InP using three different simulation models based on density matrix (DM) and non-equilibrium Green's function (NEGF) formulations. The latter advanced scheme serves as a validation for the simpler DM schemes and, at the same time, provides additional insight, such as the temperatures of the sub-band carrier distributions. We find that for the particular quantum cascade laser studied here, the behavior is well described by simple quantum mechanical estimates based on Fermi's golden rule. As a consequence, the DM model, which includes second order currents, agrees well with the NEGF results. Both these simulations are in accordance with previously reported data and a second regrown device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Heat flow enhancement in a nanoscale plasmonic junction induced by Kondo resonances and electron-phonon coupling

Here recently, we showed that plasmon-exciton coupling can increase entropy current through a bridge coupled to plasmonic metal nanoparticles. Here we show that electron-phonon coupling can also be used to control the entropy current in similar systems. Entropy current tends to decrease due to electron-phonon coupling and to exhibit a monotonous decrease upon temperature ramping. However, an anomaly affecting the current where it is enhanced by electron-phonon coupling is indicated at around 42 times the system's Kondo temperature. We therefore report means to control heat flow by tuning the Kondo resonance through the electron-phonon coupling. We analyze the conditions that bring about these trends due to electron-phonon coupling by employing non-equilibrium Green's function formulation addressing the entropy current and the derived heat flow.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1983

The relationship between surface topography, gravity anomalies, and temperature structure of convection

Consideration is given to the relationship between the temperature structure of mantle convection and the resulting surface topography and gravity anomalies, which are used in its investigation. Integral expressions relating the three variables as a function of wavelength are obtained with the use of Green's function solutions to the equations of motion for the case of constant-viscosity convection in a plane layer subject to a uniform gravitational field. The influence of the boundary conditions, particularly at large wavelengths, is pointed out, and surface topographies and gravity produced by convection are illustrated for a number of simple temperature distributions. It is shown that the upper thermal boundary layer plays an important role in determining the surface observables, while temperatures near the bottom of the layer affect mainly that boundary. This result is consistent with an explanation of geoid anomalies over mid-ocean swells in terms of convection beneath the lithosphere.

Parsons, B.↗