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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Spin injection and filtering in halfmetal/semiconductor (CrAs/GaAs) heterostructures

Theoretical investigations of spin-dependent transport in GaAS/CrAs/GaAs halfmetal-semiconductor heterostructures indicate that this system is a candidate for an efficient room temperature spin injector and filter. The spin dependent electronic structure of zincblende CrAs and the band offset between GaAs and CrAs are determined by ab-initio calculations within the method of linear muffin tin orbitals (LMTO). This band structure is mapped onto an effective sp{sup 3}d{sup 5}s* nearest neighbor tight-binding (TB) Hamiltonian and the steady-state transport characteristic is calculated within a non-equilibrium Green’s function approach. Even at room temperature we find current spin polarizations up to 97%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Neutral Mode Dominates the Forced Global and Regional Surface Temperature Response in the Past and Future

Abstract Using a large suite of Green's function perturbation experiments, we construct the emergent dynamical operator for surface temperature and extract the most excitable mode. The leading mode turns out to be the most dominant mode excited by the climate forcing of doubling CO 2 , alone capturing 56% of the total spatial variances of the surface temperature response. The pattern of the leading mode is partly organized by the atmospheric annular modes in both hemispheres, and further modulated by the feedbacks from ocean circulations. Though derived from a single model, the leading mode can capture the spatio‐temporal variabilities of the global mean surface temperature over the past century in both the CMIP6 model simulations and observations. Moreover, the leading mode is most efficiently excited by radiative forcings from the midlatitude bands centered around 45°N and 25°S, where most human activities take place, suggesting the potency of human influence on the climate change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Spin-dependent thermoelectronic transport of a single molecule magnet Mn(dmit){sub 2}

We investigate spin-dependent thermoelectronic transport properties of a single molecule magnet Mn(dmit){sub 2} sandwiched between two Au electrodes using first-principles density functional theory combined with nonequilibrium Green's function method. By applying a temperature difference between the two Au electrodes, spin-up and spin-down currents flowing in opposite directions can be induced due to asymmetric distribution of the spin-up and spin-down transmission spectra around the Fermi level. A pure spin current and 100% spin polarization are achieved by tuning back-gate voltage to the system. The spin caloritronics of the molecule with a perpendicular conformation is also explored, where the spin-down current is blocked strongly. These results suggest that Mn(dmit){sub 2} is a promising material for spin caloritronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Non-equilibrium Green's function calculation of AlGaAs-well-based and GaSb-based terahertz quantum cascade laser structures

We investigate the performance of terahertz quantum cascade lasers (THz-QCLs) based on Al{sub x}Ga{sub 1−x}As/Al{sub y}Ga{sub 1−y}As and GaSb/AlGaSb material systems to realize higher-temperature operation. Calculations with the non-equilibrium Green's function method reveal that the AlGaAs-well-based THz-QCLs do not show improved performance, mainly because of alloy scattering in the ternary compound semiconductor. The GaSb-based THz-QCLs offer clear advantages over GaAs-based THz-QCLs. Weaker longitudinal optical phonon–electron interaction in GaSb produces higher peaks in the spectral functions of the lasing levels, which enables more electrons to be accumulated in the upper lasing level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Breakdown of the Fermi polaron description near Fermi degeneracy at unitarity

We theoretically investigate attractive and repulsive Fermi polarons in three dimensions at finite temperature and impurity concentration through the many-body T-matrix theory and high-temperature virial expansion. By using the analytically continued impurity Green’s function, we calculate the direct rf spectroscopy of attractive polarons in the unitary regime. Taking the peak value of the rf spectroscopy as the polaron energy and the full width half maximum as the polaron lifetime, we determine the temperature range of validity for the quasi-particle description of Fermi polarons in the unitary limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Nonlocal, Pattern-Aware Response and Feedback Framework for Regional Climate Response

We devise a pattern-aware feedback framework for representing the forced climate response using a suite of Green’s function experiments with solar radiation perturbations. By considering the column energy balance, a comprehensive linear response function (CLRF) for important climate variables and feedback quantities such as moist static energy, sea surface temperature, albedo, cloud optical depth, and lapse rate is learned from Green’s function data. The learned CLRF delineates the effects of the energy diffusion in both the ocean and atmosphere and the pattern-aware feedbacks from the aforementioned radiatively active processes. The CLRF can then be decomposed into forcing–response mode pairs, which are in turn used to construct a reduced-order model describing the dominant dynamics of climate responses. These mode pairs capture nonlocal effects and teleconnections in the climate and thus make the reduced-order model apt for capturing regional features of climate response. A key observation is that the CLRF captures the polar-amplified response as the most excitable mode of the climate system, and this mode is explainable in the data-learned pattern-aware feedback framework. The reduced-order model can be used for predicting the response for a given forcing and for reconstructing the forcing from a given response; we demonstrate these capabilities for multiple independent forcing scenarios.

Feedback↗
DOE OSTI2022

Iterative subspace algorithms for finite-temperature solution of Dyson equation

One-particle Green’s functions obtained from the self-consistent solution of the Dyson equation can be employed in the evaluation of spectroscopic and thermodynamic properties for both molecules and solids. However, typical acceleration techniques used in the traditional quantum chemistry self-consistent algorithms cannot be easily deployed for the Green’s function methods because of a non-convex grand potential functional and a non-idempotent density matrix. Moreover, the optimization problem can become more challenging due to the inclusion of correlation effects, changing chemical potential, and fluctuations of the number of particles. In this paper, we study acceleration techniques to target the self-consistent solution of the Dyson equation directly. We use the direct inversion in the iterative subspace (DIIS), the least-squared commutator in the iterative subspace (LCIIS), and the Krylov space accelerated inexact Newton method (KAIN). We observe that the definition of the residual has a significant impact on the convergence of the iterative procedure. Based on the Dyson equation, we generalize the concept of the commutator residual used in DIIS and LCIIS and compare it with the difference residual used in DIIS and KAIN. The commutator residuals outperform the difference residuals for all considered molecular and solid systems within both GW and GF2. For a number of bond-breaking problems, we found that an easily obtained high-temperature solution with effectively suppressed correlations is a very effective starting point for reaching convergence of the problematic low-temperature solutions through a sequential reduction of temperature during calculations.

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

The STAG code: A fully relativistic super transition array calculation using Green’s functions

Calculating opacities for a wide range of plasma conditions (i.e. temperature, density, element) requires detailed knowledge of the plasma configuration space and electronic structure. For plasmas composed of heavier elements, relativistic effects are important in both the electronic structure and the details of opacity spectra. We extend our previously described superconfiguration and super transition array capabilities (Gill et al., 2023) to include a fully relativistic formalism. Further, the use of hybrid bound-continuum supershells in our superconfigurations demonstrates the importance of a consistent treatment of bound and continuum electrons in dense plasma opacities, and we expand the discussion of these consequences to include issues associated with equation of state and electron correlations between bound and continuum electrons.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2013

Atomic scale investigations of the gate controlled tunneling effect in graphyne nanoribbon

Configuration and transport properties of zigzag graphyne nanoribbon (n = 2) are investigated by means of the first-principles calculations and non-equilibrium Green's function in this work. We demonstrated the controllability of the graphyne's conductivity by gate bias, and the tunneling behavior induced by gate and drain voltages was investigated systemically. The characteristics of I{sub d}-V{sub d}, I{sub d}-V{sub g}, as well as the evolutions of current with electron temperature elevation were explored. The device exhibits a tunneling ratio around 10{sup 3}, and the state art of tunneling operations of the tunneling field effect transistor in this split-new material was achieved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Fermi surface volume of interacting systems

Three Fermion sumrules for interacting systems are derived at T=0, involving the number expectation N-bar (μ), canonical chemical potentials μ(m), a logarithmic time derivative of the Greens function γ{sub k-vector σ} and the static Greens function. In essence we establish at zero temperature the sumrules linking: N-bar (μ)↔∑{sub m}Θ(μ−μ(m))↔∑{sub k-vector ,σ}Θ(γ{sub k-vector σ})↔∑{sub k-vector ,σ}Θ(G{sub σ}( k-vector ,0)). Connecting them across leads to the Luttinger and Ward sumrule, originally proved perturbatively for Fermi liquids. Our sumrules are nonperturbative in character and valid in a considerably broader setting that additionally includes non-canonical Fermions and Tomonaga–Luttinger models. Generalizations are given for singlet-paired superconductors, where one of the sumrules requires a testable assumption of particle–hole symmetry at all couplings. The sumrules are found by requiring a continuous evolution from the Fermi gas, and by assuming a monotonic increase of μ(m) with particle number m. At finite T a pseudo-Fermi surface, accessible to angle resolved photoemission, is defined using the zero crossings of the first frequency moment of a weighted spectral function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Effects of the Spin Heat Accumulation on the Heat Generation in a Quantum Dot Coupled to Leads

Heat generation by a spin-polarized current in a single-level quantum dot (QD) subjected to spin heat accumulation (SHA), which denotes the spin-dependent electron temperature, is studied by using the nonequilibrium Green’s function technique. The heat generation originates from the energy exchange between the conduction electrons and the phonon reservoir coupled to the QD. Due to the SHA, the spin-up and spin-down heat generations are opposite in sign, and each has a maximum when the QD level is aligned to the chemical potentials of the leads, where the electric current is zero. Under a magnetic field, the maxima of the spin-up and spin-down heat generations are shifted to different dot level regimes. Now total negative heat generation emerges, indicating that the electron absorbs heat from the phonon reservoir to the dot. By tuning the dot levels and the system temperature, the magnitude of the negative heat generation can be enhanced accompanied by weakened electric current, an ideal condition for the realization of nanorefrigerator.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Hubbard Nonequilibrium Green’s Function Analysis of Photocurrent in Nitroazobenzene Molecular Junction

We present a combined experimental and theoretical study of photoinduced current in molecular junctions consisting of monolayers of nitroazobenzene oligomers chemisorbed on carbon surfaces and illuminated by ultraviolet-visible light through a transparent electrode. Experimentally observed dependence of the photocurrent on light frequency, temperature, and monolayer thickness is analyzed within first-principles simulations employing the Hubbard nonequilibrium Green’s function diagrammatic technique. We reproduce qualitatively correct behavior and discuss mechanisms leading to the characteristic behavior of dark and photoinduced currents in response to changes in bias, frequency of radiation, temperature, and thickness of molecular layer.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Seebeck coefficient and thermal conductivity of doped armchair graphene nanoribbon in the presence of magnetic field

Highlights: • Theoretical calculation of Seebeck coefficient and thermal conductivity of electrons on grapheme nanoribbon. • The investigation of the effect of magnetic field and ribbon width on temperature dependence of thermoelectric properties of nanoribbon. • The study of thermopower as a function of magnetic field and temperature. - Abstract: We address the thermal conductivity and Seebeck coefficient of armchair graphene nanoribbon within tight binding model Hamiltonian in the presence of magnetic field. The possible effects of ribbon width, magnetic field chemical potential on thermoelectric properties are investigated. Green's function approach has been employed in order to calculate transport coefficients of the system. We have also found the temperature dependence of the thermal conductivity for various ribbon widths and chemical potentials. Our results show a peak appears in temperature dependence of thermal conductivity of insulator nanoribbon for low magnetic fields. Upon increasing magnetic field, thermal conductivity shows a monotonic decreasing behavior and peak disappears. Our results show the increase of chemical potential causes to decreasing behavior for thermal conductivity. Moreover we study the effects of magnetic field on temperature behavior of thermopower of insulator graphene nanoribbon in details.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Absence of Coulomb Blockade in the Anderson Impurity Model at the Symmetric Point

In this study, we investigate the characteristics of the electric current in the so-called symmetric Anderson impurity model. We study the nonequilibrium model using two complementary approximate methods, the perturbative quantum master equation approach to the reduced density matrix and a self-consistent equation of motion approach to the nonequilibrium Green's function. We find that, at a particular symmetry point, an interacting Anderson impurity model recovers the same steady-state current as an equivalent noninteracting model, akin a two-band resonant level model. We show this in the Coulomb blockade regime for both high and low temperatures, where either the approximate master equation approach or the Green's function method provides accurate results for the current. We conclude that the steady-state current in the symmetric Anderson model at this regime does not encode characteristics of a many-body interacting system.

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

An analytical thermohydraulic model for discretely fractured geothermal reservoirs

In discretely fractured reservoirs such as those found in Enhanced/Engineered Geothermal Systems (EGS), knowledge of the fracture network is important in understanding the thermal hydraulics, i.e., how the fluid flows and the resulting temporal evolution of the subsurface temperature. Here, the purpose of this study was to develop an analytical model of the fluid flow and heat transport in a discretely fractured network that can be used for a wide range of modeling applications and serve as an alternative analysis tool to more computationally intensive numerical codes. Given the connectivity and structure of a fracture network, the flow in the system was solved using a linear system of algebraic equations for the pressure at the nodes of the network. With the flow determined, the temperature in the fracture was solved by coupling convective heat transport in the fracture with one-dimensional heat conduction perpendicular to the fracture, employing the Green’s function derived solution for a single discrete fracture. The predicted temperatures along the fracture surfaces from the analytical solution were compared to numerical simulations using the TOUGH2 reservoir code. Through two case studies, we showed the capabilities of the analytical model and explored the effect of uncertainty in the fracture apertures and network structure on thermal performance. While both sources of uncertainty independently produce large variations in production temperature, uncertainty in the network structure, whenever present, had a predominant influence on thermal performance.

58 GEOSCIENCES↗
DOE OSTI2020

Complexion dictated thermal resistance with interface density in reactive metal multilayers

Multilayers composed of aluminum (A1) and platinum (Pt) exhibit a non-monotonic trend in thermal resistance with bilayer thickness as measured by time domain thermoreflectance. The thermal resistance initially increases with reduced bilayer thickness only to reach a maximum and then decrease with further shrinking of the multilayer period. These observations are attributed to the evolving impact of an intermixed amorphous complexion approximately 10 nm in thickness, which forms at each boundary between Al- and Pt-rich layers. Scanning transmission electron microscopy combined with energy dispersive X-ray spectroscopy find that the elemental composition of the complexion varies based on bilayer periodicity as does the fraction of the multilayer composed of this interlayer. These variations in complexion mitigate boundary scattering within the multilayers as shown by electronic transport calculations employing density functional theory and non-equilibrium Green's functions on amorphous structures obtained via finite temperature molecular dynamics. The lessening of boundary scattering reduces the total resistance to thermal transport leading to the observed non-monotonic trend thereby highlighting the central role of complexion on thermal transport within reactive metal multilayers.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Theoretical study of orbital ordering induced structural phase transition in iron pnictides

We attribute the structural phase transition (SPT) in the parent compounds of the iron pnictides to orbital ordering. Due to anisotropy of the d{sub xz} and d{sub yz} orbitals in the xy plane, orbital ordering makes the orthorhombic structure more favorable and thus inducing the SPT. We consider a one band model Hamiltonian consisting of first and second-nearest-neighbor hopping of the electrons. We introduce Jahn-Tellar (JT) distortion in the system arising due to the orbital ordering present in this system. We calculate the electron Green’s function by using Zuvareb’s Green’s function technique and hence calculate an expression for the temperature dependent lattice strain which is computed numerically and self-consistently. The temperature dependent electron specific heat is calculated by minimizing the free energy of the system. The lattice strain is studied by varying the JT coupling and elastic constant of the system. The structural anomaly is studied through the electron occupation number and the specific heat by varying the physical parameters like JT coupling, lattice constant, chemical potential and hopping integrals of the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Pairing correlations in the cuprates: A numerical study of the three-band Hubbard model

We study the three-band Hubbard model for the copper oxide plane of the high-temperature superconducting cuprates using determinant quantum Monte Carlo and the dynamical cluster approximation (DCA) and provide a comprehensive view of the pairing correlations in this model using these methods. Specifically, we compute the pair-field susceptibility and study its dependence on temperature, doping, interaction strength, and charge-transfer energy. Using the DCA, we also solve the Bethe-Salpeter equation for the two-particle Green's function in the particle-particle channel to determine the transition temperature to the superconducting phase on smaller clusters. Our calculations reproduce many aspects of the cuprate phase diagram and indicate that there is an “optimal” value of the charge-transfer energy for the model where T c is largest. Finally, these results have implications for our understanding of superconductivity in both the cuprates and other doped charge-transfer insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗