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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Effect of Gap Parameter on Electronic Heat Capacity and Magnetic Susceptibility of Graphene in the Presence of Holstein Phonons

Thermodynamic properties of gapped graphene-like structures by considering the effects of interaction between electrons and Holstein phonons have been studied. Particularly, we study the heat capacity and paramagnetic susceptibility of structures as a function of temperature within the Green’s function method with the help of Holstein model. The paramagnetic susceptibility and heat capacity can be derived by using density of states based on the Kubo formula. We have found the energy dependence of density of states for various values of gap in the presence of Holstein phonons. Finally, the temperature behaviors of specific heat and spin susceptibility of gapped graphene structure due to electron-phonon coupling have been investigated. Our results show the electron-phonon interaction leads to the appearance of a double van Hov singularity for each value of gap parameter. Also, electron-phonon coupling affects the value of heat capacity and magnetic susceptibility at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Molecular Optoelectronics (Final Technical Report)

The project developed new theoretical tools for analysis of nanodevices subjected to external optical and bias driving. Traditional theoretical techniques for molecular optoelectronics are either based on kinetic schemes or utilize quasiparticle description. The former fails to account for quantum mechanics of the system-bath interface and may fail qualitatively when used in open interacting systems. The latter is inconvenient in (usual for molecular optical spectroscopy) many body states description of the system. We developed a new technique - the Hubbard nonequilibrium Green's functions method - which allows to avoid shortcomings of standard theoretical approaches. The Hubbard NEGF was applied to analysis of experimental measurements of photoinduced current and bias-induced electroluminescence in STM molecular junctions. We also demonstrated practical usefulness of the Hubbard NEGF within newly proposed universal theory of current-induced forces for nonadiabatic molecular dynamics which generalizes celebrated Head-Gordon and Tully expression for electronic friction. Finally, following latest trends in laser techniques we studied local responses (local fluxes and local noise spectroscopy) of biased junctions as a source of information not accessible by total responses (total fluxes and noises) of the system.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Atomistic modeling of phonon transport in turbostratic graphitic structures

Thermal transport in turbostratic graphitic systems is investigated by using an atomistic analytical model based on the 4th-nearest-neighbor force constant approximation and a registry-dependent interlayer potential. The developed model is shown to produce an excellent agreement with the experimental data and ab initio results in the calculation of bulk properties. Subsequent analysis of phonon transport in combination with the Green's function method illustrates the significant dependence of key characteristics on the misorientation angle, clearly indicating the importance of this degree of freedom in multi-stacked structures. Selecting three angles with the smallest commensurate unit cells, the thermal resistance is evaluated at the twisted interface between two AB stacked graphite. The resulting values in the range of 35 × 10{sup −10} K m{sup 2}/W to 116 × 10{sup −10} K m{sup 2}/W are as large as those between two dissimilar material systems such as a metal and graphene. The strong rotational effect on the cross-plane thermal transport may offer an effective means of phonon engineering for applications such as thermoelectric materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Photon assisted tunneling through three quantum dots with spin-orbit-coupling

The effect of an ac electric field on quantum transport properties in a system of three quantum dots, two of which are connected in parallel, while the third is coupled to one of the other two, is investigated theoretically. Based on the Keldysh nonequilibrium Green's function method, the spin-dependent current, occupation number, and spin accumulation can be obtained in our model. An external magnetic flux, Rashba spin-orbit-coupling (SOC), and intradot Coulomb interactions are considered. The magnitude of the spin-dependent average current and the positions of the photon assisted tunneling (PAT) peaks can be accurately controlled and manipulated by simply varying the strength of the coupling and the frequency of the ac field. A particularly interesting result is the observation of a new kind of PAT peak and a multiple-PAT effect that can be generated and controlled by the coupling between the quantum dots. In addition, the spin occupation number and spin accumulation can be well controlled by the Rashba SOC and the magnetic flux.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Photon-assisted tunneling through a topological superconductor with Majorana bound states

Employing the Keldysh Nonequilibrium Green’s function method, we investigate time-dependent transport through a topological superconductor with Majorana bound states in the presence of a high frequency microwave field. It is found that Majorana bound states driven by photon-assisted tunneling can absorb(emit) photons and the resulting photon-assisted tunneling side band peaks can split the Majorana bound state that then appears at non-zero bias. This splitting breaks from the current opinion that Majorana bound states appear only at zero bias and thus provides a new experimental method for detecting Majorana bound states in the Non-zero-energy mode. We not only demonstrate that the photon-assisted tunneling side band peaks are due to Non-zero-energy Majorana bound states, but also that the height of the photon-assisted tunneling side band peaks is related to the intensity of the microwave field. It is further shown that the time-varying conductance induced by the Majorana bound states shows negative values for a certain period of time, which corresponds to a manifestation of the phase coherent time-varying behavior in mesoscopic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Controllable fully spin-polarized transport in a ferromagnetically doped topological insulator junction

We investigate the energy band structure and the spin-dependent transport for a normal/ferromagnetic/normal two-dimension topological insulator (TI) junction. By diagonalizing Hamiltonian for the system, the band structure shows that the edge states on two sides are coupled resulting in a gap opening due to the transverse spatial confinement. Further, the exchange field induced by magnetic impurities can also modulate the band structure with two spin degenerate bands splitting. By using the nonequilibrium Green's function method, the dependence of spin-dependent conductance and spin-polarization on the Fermi energy, the exchange field strength and the ferromagnetic TI (FTI) length are also analyzed, respectively. Interestingly, the degenerate conductance plateaus for spin-up and -down channels are broken, and both the conductances are suppressed by magnetic impurities due to the time-reversal symmetry broken and inelastic scattering. The spin-dependent conductance shows different behaviors when the Fermi energy is tuned into different ranges. Moreover, the conductance can be fully spin polarized by tuning the Fermi energy and the exchange field strength, or by tuning the Fermi energy and the FTI length. Consequently, the junction can transform from a quantum spin Hall state to a quantum anomalous Hall state, which is very important to enable dissipationless charge current for designing perfect spin filter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 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 OSTI2014

Enhanced spin figure of merit in an Aharonov-Bohm ring with a double quantum dot

We theoretically investigate the thermoelectric effects in an Aharonov-Bohm ring with a serially coupled double quantum dot embedded in one arm. An external magnetic field is perpendicularly applied to the two dots. Using the nonequilibrium Green's function method in the linear-response regime, we calculate the charge and spin figures of merit. When the energy levels of the two quantum dots are equal and the system is connected to two normal leads, a large spin figure of merit (Z{sub s}T ≈ 4.5) accompanying with a small charge figure of merit (Z{sub c}T ≈ 0) can be generated due to the remarkable bipolar effect. Further, when the system is connected to two ferromagnetic leads, the spin figure of merit can reach even a higher value about 9. Afterwards, we find that Z{sub s}T is enhanced while Z{sub c}T is reduced in the coaction of the Aharonov-Bohm flux and Rashba spin-orbit coupling. It is argued that the bipolar effect is positive (negative) to spin (charge) figure of merit in the presence of level detuning of the two quantum dots and intradot Coulomb interactions, respectively. Also, we propose a possible experiment to verify our results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Spin-filtering, giant magnetoresistance, rectifying and negative differential resistance effects in planar four-coordinate Fe complex with graphene nanoribbon electrodes

By using the nonequilibrium Green's function formalism combined with the density functional theory, we have investigated the spin-polarized transport properties of a planar four-coordinate Fe complex sandwiched between two zigzag-edge graphene nanoribbon (ZGNR) electrodes, where the ZGNRs are modulated by external magnetic field. The results show that the system can exhibit perfect dual spin-filtering and spin-rectifying effects at a wide bias range, giant magnetoresistance effect with large magnetoresistance ratio at small bias, and obvious negative differential resistance behavior. The mechanisms are proposed for these phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

B-spline algebraic diagrammatic construction: Application to photoionization cross-sections and high-order harmonic generation

We present the first implementation of the ab initio many-body Green's function method, algebraic diagrammatic construction (ADC), in the B-spline single-electron basis. B-spline versions of the first order [ADC(1)] and second order [ADC(2)] schemes for the polarization propagator are developed and applied to the ab initio calculation of static (photoionization cross-sections) and dynamic (high-order harmonic generation spectra) quantities. We show that the cross-section features that pose a challenge for the Gaussian basis calculations, such as Cooper minima and high-energy tails, are found to be reproduced by the B-spline ADC in a very good agreement with the experiment. We also present the first dynamic B-spline ADC results, showing that the effect of the Cooper minimum on the high-order harmonic generation spectrum of Ar is correctly predicted by the time-dependent ADC calculation in the B-spline basis. The present development paves the way for the application of the B-spline ADC to both energy- and time-resolved theoretical studies of many-electron phenomena in atoms, molecules, and clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Enhanced spin Seebeck effect in a germanene p-n junction

Spin Seebeck effect in a germanene p-n junction is studied by using the nonequilibrium Green's function method combined with the tight-binding Hamiltonian. We find that the thermal bias ΔT can generate spin thermopower when a local exchange field is applied on one edge of the germanene nano-ribbon. The magnitude of the spin thermopower can be modulated by the potential drop across the two terminals of the p-n junction. When the value of the potential drop is smaller than the spin-orbit interaction strength, the spin thermopower is enhanced by two orders of magnitude larger as compared to the case of zero p-n voltage. Optimal temperature corresponding to maximum spin thermopower is insensitive to the potential drop. In the p-n region, maximum spin thermopower can be obtained at relatively higher temperatures. When the value of the potential drop is larger than that of the spin-orbit interaction, however, the spin Seebeck effect decays rapidly with increasing potential drop or temperature. By optimizing the structure parameters, the magnitude of the spin thermopower can be remarkably enhanced due to the coexistence of the exchange field and the potential drop.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The contact area dependent interfacial thermal conductance

The effects of the contact area on the interfacial thermal conductance σ are investigated using the atomic Green’s function method. Different from the prediction of the heat diffusion transport model, we obtain an interesting result that the interfacial thermal conductance per unit area Λ is positively dependent on the contact area as the area varies from a few atoms to several square nanometers. Through calculating the phonon transmission function, it is uncovered that the phonon transmission per unit area increases with the increased contact area. This is attributed to that each atom has more neighboring atoms in the counterpart of the interface with the increased contact area, which provides more channels for phonon transport.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Selfsimilar and fractal analysis of n-type delta-doped quasiregular GaAs quantum wells

We study the electronic structure of n-type delta-doped quantum wells in GaAs in which the multiple well system is built according to the Fibonacci sequence. The building blocks A and B correspond to delta-doped wells with impurities densities n{sub 2DA} and n{sub 2DB}, and the same well width. The Thomas-Fermi approximation, the semi-empirical sp{sub 3}s* tight-binding model including spin, the Surface Green Function Matching method and the Transfer Matrix approach were implemented to obtain the confining potential, the electronic structure and the selfsimilarity of the spectrum. The fragmentation of the electronic spectra is observed whenever the building blocks A and B interact and it increases as the difference of impurities density between A and B increases as well. The wave function of the first sate of the fragmented bands presents critical characteristics, this is, it is not a localized state nor a extended one as well as it has selfsimilar features. So, the quasiregular characteristics are preserved irrespective of the complexity of the system and can affect the performance of devices based on these structures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices

Due to the presence of non-linear equations, iterative Green’s function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular solutions was not performed before. In this work, we use two-particle density matrices to investigate local spin and charge correlators that quantify the charge resonance and covalent characters of these solutions. When applied within the unrestricted orbital set, spin correlators elucidate the broken symmetry of the solutions, containing necessary information for building effective magnetic Hamiltonians. Based on GW and GF2 calculations of simple molecules and transition metal complexes, we construct Heisenberg Hamiltonians, four-spin-four-center corrections, and biquadratic spin–spin interactions. These Hamiltonian parameterizations are compared to previous wave-function calculations.

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

The Role of Interfacial Electronic Properties on Phonon Transport in Two-Dimensional MoS 2 on Metal Substrates

In this paper, we investigate the role of interfacial electronic properties on the phonon transport in two-dimensional MoS 2 adsorbed on metal substrates (Au and Sc) using first-principles density functional theory and the atomistic Green’s function method. Our study reveals that the different degree of orbital hybridization and electronic charge distribution between MoS 2 and metal substrates play a significant role in determining the overall phonon–phonon coupling and phonon transmission. The charge transfer caused by the adsorption of MoS 2 on Sc substrate can significantly weaken the Mo–S bond strength and change the phonon properties of MoS 2 , which result in a significant change in thermal boundary conductance (TBC) from one lattice-stacking configuration to another for same metallic substrate. In a lattice-stacking configuration of MoS 2 /Sc, weakening of the Mo–S bond strength due to charge redistribution results in decrease in the force constant between Mo and S atoms and substantial redistribution of phonon density of states to low-frequency region which affects overall phonon transmission leading to 60% decrease in TBC compared to another configuration of MoS 2 /Sc. Strong chemical coupling between MoS 2 and the Sc substrate leads to a significantly (~19 times) higher TBC than that of the weakly bound MoS 2 /Au system. Our findings demonstrate the inherent connection among the interfacial electronic structure, the phonon distribution, and TBC, which helps us understand the mechanism of phonon transport at the MoS 2 /metal interfaces. Finally, the results provide insights for the future design of MoS 2 -based electronics and a way of enhancing heat dissipation at the interfaces of MoS 2 -based nanoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct and indirect spin current generation and spin-orbit torques in ferromagnet/nonmagnet/ferromagnet trilayers

Spin-orbit torques in ferromagnet/nonmagnet/ferromagnet trilayers are studied using a combination of symmetry analysis, circuit theory, semiclassical simulations, and first-principles calculations using the nonequilibrium Green's function method with supercell disorder averaging. Here, we focus on unconventional processes involving the interplay between the two ferromagnetic layers, which are classified into direct and indirect mechanisms. The direct mechanism involves spin current generation by one ferromagnetic layer and its subsequent absorption by the other. In the indirect mechanism, the in-plane spin-polarized current from one ferromagnetic layer “leaks” into the other layer, where it is converted into an out-of-plane spin current and reabsorbed by the original layer. The direct mechanism results in a predominantly dampinglike torque, which damps the magnetization towards a certain direction 𝐬 𝑑 . The indirect mechanism results in a predominantly fieldlike torque with respect to a generally different direction 𝐬 𝑓 . Similarly to the current-in-plane giant magnetoresistance, the indirect mechanism is only active if the thickness of the nonmagnetic spacer is smaller than or comparable to the mean free path. Numerical calculations for a semiclassical model based on the Boltzmann equation confirm the presence of both direct and indirect mechanisms of spin current generation. First-principles calculations reveal sizable unconventional spin-orbit torques in Co/Cu/Co, Py/Cu/Py, and Co/Pt/Co trilayers and provide strong evidence of indirect spin current generation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Nanoscale transport of phonons: Dimensionality, subdiffusion, molecular damping, and interference effects

We examine heat transport carried by acoustic phonons in the systems composed of nanoscale chains of masses coupled to two thermal baths of different temperatures. Thermal conductance is obtained by using linearized Landauer-type formula for heat flux with phonon transmission probability calculated within atomistic Green's functions (AGF) method. AGF formalism is extended onto dissipative chains of masses with harmonic coupling beyond nearest-neighbor approximation, while atomistic description of heat reservoirs is also included into computational scheme. In particular, the phonon lifetimes and the phonon frequency shifts are discussed for harmonic lattices of different dimensions. Further, resonant structure of phonon transmission spectrum is analyzed with respect to reservoir-induced effects, molecular damping, and mass-to-mass harmonic coupling. Analysis of transmission zeros (antiresonances) and their accompanied Fano-shape resonances are discussed as a result of interference effects between different vibrational modes. Finally, we also predict subdiffusive transport regime for low-frequency ballistic phonons propagated along a linear chain of harmonically coupled masses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗