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Results for “Temperature Green function”

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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Influence of anharmonic phonon decay on self-heating in Si nanowire transistors

Anharmonic phonon-phonon scattering is incorporated into an electro-thermal quantum transport approach based on the nonequilibrium Green's function formalism. Electron-phonon and phonon-phonon interactions are taken into account through scattering self-energies solved in the self-consistent Born approximation. While studying self-heating effects in ultra-scaled Si nanowire transistors, it is found that the phonon decay process softens the artificial accumulation of high energy phonons caused by electron relaxations close to the drain region. This leads to an increase of the device current in the ON-state and a reduction of the effective lattice temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Enhanced electrocaloric effect in displacive-type organic ferroelectrics

We explore the intrinsic feature of electrocaloric effect (ECE) accompanied by ferroelectric (FE)-paraelectric (PE) transition for displacive-type organic ferroelectrics using Green's function theory. It is demonstrated that decreasing elastic constant K or increasing spin-lattice coupling λ can enhance the ECE, as well as polarization P and transition temperature T{sub C}. Indeed, one expects that the optimal operating temperature for solid-state refrigeration is around room temperature, at which the ECE achieves its maximum. As T{sub C} is tuned to ∼310 K, it presents larger ECE response and remanent polarization with lower coercive field for smaller K value, suggesting that well flexible displacive-type organic ferroelectrics are excellent candidates both for electric cooling and data storage in the design of nonvolatile FE random-access memories. Furthermore, in an electric field, it provides a bridge between a Widom line that denotes FE-PE crossover above T{sub C} and a metaelectric transition line below T{sub C} that demonstrates an FE switching behavior with an antiparallel field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Theoretical investigation of spin-filtering in CrAs/GaAs heterostructures

The electronic structure of bulk zinc-blende GaAs, zinc-blende and tetragonal CrAs, and CrAs/GaAs supercells, computed within linear muffin-tin orbital (LMTO) local spin-density functional theory, is used to extract the band alignment for the [1,0,0] GaAs/CrAs interface in dependence of the spin orientation. With the lateral lattice constant fixed to the experimental bulk GaAs value, a local energy minimum is found for a tetragonal CrAs unit cell with a longitudinal ([1,0,0]) lattice constant reduced by ≈2%. Due to the identified spin-dependent band alignment, half-metallicity of CrAs no longer is a key requirement for spin-filtering. Based on these findings, we study the spin-dependent tunneling current in [1,0,0] GaAs/CrAs/GaAs heterostructures within the non-equilibrium Green's function approach for an effective tight-binding Hamiltonian derived from the LMTO electronic structure. Results indicate that these heterostructures are promising candidates for efficient room-temperature all-semiconductor spin-filtering devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Derivation of instanton rate theory from first principles

Instanton rate theory is used to study tunneling events in a wide range of systems including low-temperature chemical reactions. Despite many successful applications, the method has never been obtained from first principles, relying instead on the “Im F” premise. In this paper, the same expression for the rate of barrier penetration at finite temperature is rederived from quantum scattering theory [W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 79, 4889 (1983)] using a semiclassical Green’s function formalism. This justifies the instanton approach and provides a route to deriving the rate of other processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Explaining Forcing Efficacy With Pattern Effect and State Dependence

The magnitude of global surface temperature change in response to unit radiative forcing depends on the type and magnitude of forcing agent—a concept known as a “forcing efficacy.” However, the mechanisms behind the forcing efficacy are still unclear. In this study, we perform a set of simulations using CESM1 to calculate the efficacy of 10 different forcing agents defined in terms of fixed-SST effective radiative forcing, and then use a Green's function approach to show that each forcing efficacy can be largely understood in terms of the radiative feedbacks associated with the different surface temperature patterns induced by the forcing agents (a pattern effect). We also quantify how the state dependence of feedbacks on global mean surface temperature anomalies impacts forcing efficacies. The results show that the forcing efficacy can be well reconstructed with a combination of pattern effect and state dependence.

58 GEOSCIENCES↗
DOE OSTI2018

Phonon localization in heat conduction

Nondiffusive phonon thermal transport, extensively observed in nanostructures, has largely been attributed to classical size effects, ignoring the wave nature of phonons. We report localization behavior in phonon heat conduction due to multiple scattering and interference events of broadband phonons, by measuring the thermal conductivities of GaAs/AlAs superlattices with ErAs nanodots randomly distributed at the interfaces. With an increasing number of superlattice periods, the measured thermal conductivities near room temperature increased and eventually saturated, indicating a transition from ballistic to diffusive transport. In contrast, at cryogenic temperatures the thermal conductivities first increased but then decreased, signaling phonon wave localization, as supported by atomistic Green's function simulations. The discovery of phonon localization suggests a new path forward for engineering phonon thermal transport.

36 MATERIALS SCIENCE↗
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↗