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At least 595 records · Page 33

Extended self-energy functional approach for strongly correlated lattice bosons in the superfluid phase

Among the various numerical techniques to study the physics of strongly correlated quantum many-body systems, the self-energy functional approach (SFA) has become increasingly important. In its previous form, however, SFA is not applicable to Bose-Einstein condensation or superfluidity. In this paper, we show how to overcome this shortcoming. To this end, we identify an appropriate quantity, which we term D, that represents the correlation correction of the condensate order parameter, as it does the self-energy for Green's function. An appropriate functional is derived, which is stationary at the exact physical realization of D and of the self-energy. Its derivation is based on a functional-integral representation of the grand potential followed by an appropriate sequence of Legendre transformations. The approach is not perturbative and, therefore, applicable to a wide range of models with local interactions. We show that the variational cluster approach based on the extended self-energy functional is equivalent to the ''pseudoparticle'' approach proposed in Phys. Rev. B 83, 134507 (2011). We present results for the superfluid density in the two-dimensional Bose-Hubbard model, which shows a remarkable agreement with those of quantum-Monte-Carlo calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Modeling of Turbulence Generated Noise in Jets

A numerically calculated Green's function is used to predict jet noise spectrum and its far-field directivity. A linearized form of Lilley's equation governs the non-causal Green s function of interest, with the non-linear terms on the right hand side identified as the source. In this paper, contributions from the so-called self- and shear-noise source terms will be discussed. A Reynolds-averaged Navier-Stokes solution yields the required mean flow as well as time- and length scales of a noise-generating turbulent eddy. A non-compact source, with exponential temporal and spatial functions, is used to describe the turbulence velocity correlation tensors. It is shown that while an exact non-causal Green's function accurately predicts the observed shift in the location of the spectrum peak with angle as well as the angularity of sound at moderate Mach numbers, at high subsonic and supersonic acoustic Mach numbers the polar directivity of radiated sound is not entirely captured by this Green's function. Results presented for Mach 0.5 and 0.9 isothermal jets, as well as a Mach 0.8 hot jet conclude that near the peak radiation angle a different source/Green's function convolution integral may be required in order to capture the peak observed directivity of jet noise.

Khavaran, Abbas↗

Nonequilibrium spin transport through a diluted magnetic semiconductor quantum dot system with noncollinear magnetization

The spin-dependent transport through a diluted magnetic semiconductor quantum dot (QD) which is coupled via magnetic tunnel junctions to two ferromagnetic leads is studied theoretically. A noncollinear system is considered, where the QD is magnetized at an arbitrary angle with respect to the leads' magnetization. The tunneling current is calculated in the coherent regime via the Keldysh nonequilibrium Green's function (NEGF) formalism, incorporating the electron-electron interaction in the QD. We provide the first analytical solution for the Green's function of the noncollinear DMS quantum dot system, solved via the equation of motion method under Hartree-Fock approximation. The transport characteristics (charge and spin currents, and tunnel magnetoresistance (TMR)) are evaluated for different voltage regimes. The interplay between spin-dependent tunneling and single-charge effects results in three distinct voltage regimes in the spin and charge current characteristics. The voltage range in which the QD is singly occupied corresponds to the maximum spin current and greatest sensitivity of the spin current to the QD magnetization orientation. The QD device also shows transport features suitable for sensor applications, i.e., a large charge current coupled with a high TMR ratio. - Highlights: Black-Right-Pointing-Pointer The spin polarized transport through a diluted magnetic quantum dot is studied. Black-Right-Pointing-Pointer The model is based on the Green's function and the equation of motion method. Black-Right-Pointing-Pointer The charge and spin currents and tunnel magnetoresistance (TMR) are investigated. Black-Right-Pointing-Pointer The system is suitable for current-induced spin-transfer torque application. Black-Right-Pointing-Pointer A large tunneling current and a high TMR are possible for sensor application.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Prediction of Turbulence-Generated Noise in Unheated Jets: JeNo Technical Manual (Version 1.0) - Part 1

The model-based approach, used by the JeNo code to predict jet noise spectral directivity, is described. A linearized form of Lilley's equation governs the non-causal Green s function of interest, with the non-linear terms on the right hand side identified as the source. A Reynolds-averaged Navier-Stokes (RANS) solution yields the required mean flow for the solution of the propagation Green s function in a locally parallel flow. The RANS solution also produces time- and length-scales needed to model the non-compact source, the turbulent velocity correlation tensor, with exponential temporal and spatial functions. It is shown that while an exact non-causal Green s function accurately predicts the observed shift in the location of the spectrum peak with angle as well as the angularity of sound at low to moderate Mach numbers, the polar directivity of radiated sound is not entirely captured by this Green s function at high subsonic and supersonic acoustic Mach numbers. Results presented for unheated jets in the Mach number range of 0.51 to 1.8 suggest that near the peak radiation angle of high-speed jets, a different source/Green s function convolution integral may be required in order to capture the peak observed directivity of jet noise. A sample Mach 0.90 heated jet is also discussed that highlights the requirements for a comprehensive jet noise prediction model.

Khavaran, Abbas↗

Atomistic modeling of energy band alignment in CdTe(1 0 0) and CdTe(1 1 1) surfaces

An atomic-scale perspective of energy band alignment in CdTe surfaces has not been spatially studied despite the major role surfaces play in forming interfaces within CdTe-based thin film photovoltaic devices. Atomistic modeling based on density functional theory coupled with surface Green’s function is used for calculating energy band alignment of CdTe surfaces. The CdTe(1 0 0) ((1×1) and c(2×2) reconstruction) and CdTe(1 1 1) ((1×1) and (2×2) reconstruction) facets without and with surface relaxation provide insightful band bending characteristics that influence charge carrier transport. Results show that unrelaxed (1×1) CdTe(1 0 0) and CdTe(1 1 1) surfaces bend the valence band downward with surface polarity dictating the surface potential magnitude. The reconstructed CdTe(1 0 0) c(2×2) and CdTe(1 1 1) (2×2) surfaces result in favorable surface electronic features in relation to their unreconstructed variants. In addition, the structurally relaxed CdTe(1 1 1) surfaces develop an internal energy cusp potential that may enhance hole charge transport toward the back of CdTe solar cell devices. In conclusion, energy band alignments calculated within the study lead to a detailed understanding of how CdTe surfaces may affect CdTe-based thin film photovoltaic applications.

36 MATERIALS SCIENCE↗

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↗

Extremely correlated Fermi liquids in the limit of infinite dimensions

We study the infinite spatial dimensionality limit (d→∞) of the recently developed Extremely Correlated Fermi Liquid (ECFL) theory (Shastry 2011, 2013) [17,18] for the t–J model at J=0. We directly analyze the Schwinger equations of motion for the Gutzwiller projected (i.e. U=∞) electron Green’s function G. From simplifications arising in this limit d→∞, we are able to make several exact statements about the theory. The ECFL Green’s function is shown to have a momentum independent Dyson (Mori) self energy. For practical calculations we introduce a partial projection parameter λ, and obtain the complete set of ECFL integral equations to O(λ{sup 2}). In a related publication (Zitko et al. 2013) [23], these equations are compared in detail with the dynamical mean field theory for the large U Hubbard model. Paralleling the well known mapping for the Hubbard model, we find that the infinite dimensional t–J model (with J=0) can be mapped to the infinite-U Anderson impurity model with a self-consistently determined set of parameters. This mapping extends individually to the auxiliary Green’s function g and the caparison factor μ. Additionally, the optical conductivity is shown to be obtainable from G with negligibly small vertex corrections. These results are shown to hold to each order in λ. -- Highlights: •Infinite-dimensional t–J model (J=0) studied within new ECFL theory. •Mapping to the infinite U Anderson model with self consistent hybridization. •Single particle Green’s function determined by two local self energies. •Partial projection through control variable λ. •Expansion carried out to O(λ{sup 2}) explicitly.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Chebyshev polynomial representation of imaginary-time response functions

Problems of finite-temperature quantum statistical mechanics can be formulated in terms of imaginary (Euclidean) -time Green's functions and self-energies. In the context of realistic Hamiltonians, the large energy scale of the Hamiltonian (as compared to temperature) necessitates a very precise representation of these functions. In this paper, we explore the representation of Green's functions and self-energies in terms of a series of Chebyshev polynomials. Here we show that many operations, including convolutions, Fourier transforms, and the solution of the Dyson equation, can straightforwardly be expressed in terms of the series expansion coefficients. We then compare the accuracy of the Chebyshev representation for realistic systems with the uniform-power grid representation, which is most commonly used in this context.

36 MATERIALS SCIENCE↗

Pre-equilibrium evolution of conserved charges with initial conditions in the ICCING Monte Carlo event generator

Heavy-ion collisions can be well described through relativistic viscous hydrodynamics, but questions still remain when hydrodynamics is applicable because the initial state may begin very far from equilibrium. Thus, a pre-equilibrium evolution phase is used to bridge the gap between the initial state and hydrodynamics. KøMPøST is one such pre-equilibrium model that propagates the energy-momentum tensor by decomposing it into the background and fluctuations around that background, whose evolution is captured by Green's functions. We extend this formalism to include conserved charges and calculate the corresponding nonequilibrium Green's functions in the relaxation-time approximation. The ICCING algorithm initializes conserved charges in the initial state by sampling $g$ → $q$$\overline{q}$ splitting probabilities and is, thus, perfectly positioned to implement Green's functions for charge propagation. As a result, we show that this method alters the initial-state charge geometries and is applicable in central to mid-central collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport

We study the non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice in the steady-state. The FD relations for the one- and two-particle correlation functions are derived for a model of the central region consisting of a single electron level. Explicit expressions for the FD relations of the Green's functions (one-particle correlations) are provided. The FD relations for the current-current and charge-charge (two-particle) correlations are calculated numerically. We use self-consistent NE Green's functions calculations to treat the system in the absence and in the presence of interaction (electron-phonon) in the central region. We show that, for this model, there is no single universal FD theorem for the NE steady state. There are different FD relations for each different class of problems. We find that the FD relations for the one-particle correlation function are strongly dependent on both the NE conditions and the interactions, while the FD relations of the current-current correlation function are much less dependent on the interaction. The latter property suggests interesting applications for single-molecule and other nanoscale transport experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microscopic theoretical model study of band gap opening in AA-stacked bi-layer graphene

We address here a tight-binding theoretical model calculation for AA-stacked bi-layer graphene taking into account of a biased potential between two layers to study the density of states and the band dispersion within the total Brillouin zone. We have calculated the electronic Green’s function for electron operator corresponding to A and B sub lattices by Zubarev’s Green’s function technique from which the electronic density of states and the electron band energy dispersion are calculated. The numerically computed density of states and band energy dispersions are investigated by tuning the biased potential to exhibit the band gap by varying the different physical parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

The preliminary results: Seismic ambient noise Rayleigh wave tomography around Merapi volcano, central Java, Indonesia

Ambient noise tomography is relatively a new method for imaging the shallow structure of the Earth subsurface. We presents the application of this method to produce a Rayleigh wave group velocity maps around the Merapi Volcano, Central Java. Rayleigh waves group velocity maps were reconstructed from the cross-correlation of ambient noise recorded by the DOMERAPI array which consists 43 broadband seismometers. In the processing stage, we first filtered the observation data to separatethe noise from the signal that dominated by the strong volcanic activities. Next, we cross-correlate the filtered data and stack to obtain the Green’s function for all possible station pairs. Then we carefully picked the peak of each Green’s function to estimate the dispersion trend and appliedMultiple Filter Technique to obtain the dispersion curve. Inter-station group velocity curvesare inverted to produceRayleigh wave group velocity maps for periods 1 to 10 s. The resulted Rayleigh group velocity maps show the interesting features around the Merapi Volcano which generally agree with the previous studies. Merapi-Lawu Anomaly (MLA) is emerged as a relatively low anomaly in our group velocity maps.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Scattering from dielectric structures above impedance surfaces and resistive sheets

Interest in understanding of electromagnetic interaction with rough surfaces has prompted the study of scattering from typical dielectric humps over impedance surfaces. It is shown that the Green's function of the problem for a resistive sheet resembles that of the impedance surface. Hence both problems are considered here. A numerical solution for the scattered field of a two-dimensional dielectric object, possibly inhomogeneous, with arbitrary cross section above the impedance surface or resistive sheet is sought. First the Green's function of the problem is derived based on the exact image theory. This form of the Green's function is amenable to numerical computation. Then the induced polarization currents are calculated by casting the integral equations into a matrix equation via the method of moments. Numerical problems in calculation of the Green's function when both source and observation points are close to the surface are discussed. Comparison of numerical results with a perturbation solution shows excellent agreement between the two methods.

Sarabandi, Kamal↗

Method of Green’s Potentials for Elliptic PDEs in Domains with Random Apertures

Problems with topological uncertainties appear in many fields ranging from nano-device engineering to the design of bridges. In many of such problems, a part of the domains boundaries is subjected to random perturbations making inefficient conventional schemes that rely on discretization of the whole domain. Here, we study elliptic PDEs in domains with boundaries comprised of a deterministic part and random apertures, and apply the method of modified potentials with Green’s kernels defined on the deterministic part of the domain. This approach allows to reduce the dimension of the original differential problem by reformulating it as a boundary integral equation posed on the random apertures only. The multilevel Monte Carlo method is then applied to this modified integral equation and its optimal ϵ -2 asymptotical complexity is shown. Finally, we provide the qualitative analysis of the proposed technique and support it with numerical results.

97 MATHEMATICS AND COMPUTING↗

Phonon Transport at the Interfaces of Vertically Stacked Graphene and Hexagonal Boron Nitride Heterostructures

Hexagonal boron nitride (h-BN) is a substrate for graphene based nano-electronic devices. We investigate the ballistic phonon transport at the interface of vertically stacked graphene and h-BN heterostructures using first principles density functional theory and atomistic Green's function simulations considering the influence of lattice stacking. We compute the frequency and wave-vector dependent transmission function and observe distinct stacking-dependent phonon transmission features for the h-BN/graphene/h-BN sandwiched systems. We find that the in-plane acoustic modes have the dominant contributions to the phonon transmission and thermal boundary conductance (TBC) for the interfaces with the carbon atom located directly on top of the boron atom (C–B matched) because of low interfacial spacing. The low interfacial spacing is a consequence of the differences in the effective atomic volume of N and B and the difference in the local electron density around N and B. For the structures with the carbon atom directly on top of the nitrogen atom (C–N matched), the spatial distance increases and the contribution of in-plane modes to the TBC decreases leading to higher contributions by out-of-plane acoustic modes. We find that the C–B matched interfaces have stronger phonon–phonon coupling than the C–N matched interfaces, which results in significantly higher TBC (more than 50%) in the C–B matched interface. The findings in this study will provide insights to understand the mechanism of phonon transport at h-BN/graphene/h-BN interfaces, to better explain the experimental observations and to engineer these interfaces to enhance heat dissipation in graphene based electronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Tuning spin transport properties and molecular magnetoresistance through contact geometry

Molecular spintronics seeks to unite the advantages of using organic molecules as nanoelectronic components, with the benefits of using spin as an additional degree of freedom. For technological applications, an important quantity is the molecular magnetoresistance. In this work, we show that this parameter is very sensitive to the contact geometry. To demonstrate this, we perform ab initio calculations, combining the non-equilibrium Green's function method with density functional theory, on a dithienylethene molecule placed between spin-polarized nickel leads of varying geometries. We find that, in general, the magnetoresistance is significantly higher when the contact is made to sharp tips than to flat surfaces. Interestingly, this holds true for both resonant and tunneling conduction regimes, i.e., when the molecule is in its “closed” and “open” conformations, respectively. We find that changing the lead geometry can increase the magnetoresistance by up to a factor of ∼5. We also introduce a simple model that, despite requiring minimal computational time, can recapture our ab initio results for the behavior of magnetoresistance as a function of bias voltage. This model requires as its input only the density of states on the anchoring atoms, at zero bias voltage. We also find that the non-resonant conductance in the open conformation of the molecule is significantly impacted by the lead geometry. As a result, the ratio of the current in the closed and open conformations can also be tuned by varying the geometry of the leads, and increased by ∼400%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Communication: Electrical rectification of C{sub 59}N: The role of anchoring and doping sites

Based on the nonequilibrium Green’s function formalism and density-functional theory, we investigate the onset of electrical rectification in a single C{sub 59}N molecule in conjunction with gold electrodes. Our calculations reveal that rectification is dependent upon the anchoring of the Au atom on C{sub 59}N; when the Au electrode is singly bonded to a C atom (labeled here as A), the system does not exhibit rectification, whereas when the electrode is connected to the C–C bridge site between two hexagonal rings (labeled here as B), transmission asymmetry is observed, where the rectification ratio reaches up to 2.62 at ±1 V depending on the N doping site relative to the anchoring site. Our analysis of the transmission mechanism shows that N doping of the B configuration causes rectification because more transmission channels are available for transmission in the B configuration than in the A configuration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simple eigenvalue-self-consistent $\overline{Δ}GW_0$

We show that a rigid scissors-like GW self-consistency approach, labeled here $\overline{Δ}GW_0$, can be trivially implemented at zero additional cost for large scale one-shot $G_0W_0$ calculations. The method significantly improves one-shot $G_0W_0$ and for large systems is very accurate. $\overline{Δ}GW_0$ is similar in spirit to ev$GW_0$ where the self-consistency is only applied on the eigenvalues entering Green's function, while both W and the eigenvectors of Green's function are held fixed. $\overline{Δ}GW_0$ further assumes that the shift of the eigenvalues is rigid scissors-like so that all occupied states are shifted by the same amount and analogously for all the unoccupied states. We show that this results in a trivial modification of the time-dependent $G_0W_0$ self-energy, enabling an a posteriori self-consistency cycle. The method is applicable for our recent stochastic-$GW$ approach, thereby enabling self-consistent calculations for giant systems with thousands of electrons. The accuracy of $\overline{Δ}GW_0$ increases with the system size. For molecules, it is up to 0.4-0.5 eV away from coupled-cluster single double triple (CCSD(T)), but for tetracene and hexacene, it matches the ionization energies from both CCSD(T) and ev$GW_0$ to better than 0.05 eV. For solids, as exemplified here by periodic supercells of semiconductors and insulators with 6192 valence electrons, the method matches ev$GW_0$ quite well and both methods are in good agreement with the experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗