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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atomistic modeling of a superconductor–transition metal dichalcogenide–superconductor Josephson junction

Using an atomistic tight-binding model, we investigate the characteristics of a Josephson junction formed by monolayers of MoS 2 sandwiched between Pb superconducting electrodes. We derive and apply Green's function–based formulation to compute the Josephson current as well as the local density of states in the junction. Our analysis of diagonal and off-diagonal components of the local density of states reveals the presence of triplet superconducting correlations in the MoS 2 monolayers and spin-polarized subgap (Andreev bound) states. Our formulation can be extended to other systems where atomistic details and large scales are needed to obtain accurate modeling of Josephson junction physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Hubbard model as an approximation to the entanglement in nanostructures

We investigate how well the one-dimensional Hubbard model describes the entanglement of particles trapped in a string of quantum wells. We calculate the average single-site entanglement for two particles interacting via a contact interaction and consider the effect of varying the interaction strength and the interwell distance. We compare the results with the ones obtained within the one-dimensional Hubbard model with on-site interaction. We suggest an upper bound for the average single-site entanglement for two electrons in M wells and discuss analytical limits for very large repulsive and attractive interactions. We investigate how the interplay between interaction and potential shape in the quantum-well system dictates the position and size of the entanglement maxima and the agreement with the theoretical limits. Finally, we calculate the spatial entanglement for the quantum-well system and compare it to its average single-site entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Anisotropy of the optical conductivity of a pnictide superconductor from the undoped three-orbital Hubbard model

The resistivity anisotropy unveiled in the study of detwinned single crystals of the undoped 122 pnictides is here studied using the two-dimensional, three-orbital Hubbard model in the mean-field approximation. Calculating the Drude weight in the x and y directions at zero temperature for a Q = ( ,0) magnetically ordered state, the conductance along the antiferromagnetic direction is shown to be larger than along the ferromagnetic direction. This effect is caused by the suppression of the dyz orbital at the Fermi surface, but additional insight based on the momentum dependence of the transitions induced by the current operator is provided. It is shown that the effective suppression of the interorbital hopping dxy and dyz along the y direction is the main cause of the anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Giant Skyrmions Stabilized by Dipole-Dipole Interactions in Thin Ferromagnetic Films

Motivated by a recent magnetization reversal experiment on a TbFeCo thin film, we study a topological excitation in the anisotropic nonlinear sigma model together with the Zeeman and magnetic dipole-dipole interactions. Dipole-dipole interactions turn a ferromagnet into a frustrated spin system, which allows a nontrivial spin texture such as a giant Skyrmion. We derive an analytic formula for the Skyrmion radius. The radius is controllable by the external magnetic field. It is intriguing that a Skyrmion may have already been observed as a magnetic domain. A salient feature is that a single Skyrmion can be created or destroyed experimentally. An analysis is made also on Skyrmions in chiral magnets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Phase-separated ferromagnetism in a spin-imbalanced system of Fermi atoms loaded in an optical ladder: A density-matrix renormalization-group study

We consider repulsively interacting, cold fermionic atoms loaded on an optical ladder lattice in a trapping potential. The density-matrix renormalization-group method is used to numerically calculate the ground state for systematically varied values of interaction U and spin imbalance p in the Hubbard model on the ladder. The system exhibits rich structures, where a fully spin-polarized phase, spatially separated from other domains in the trapping potential, appears for large enough U and p. The phase-separated ferromagnetism can be captured as a real-space image of the energy gap between the ferromagnetic and other states arising from the combined effect of the Nagaoka ferromagnetism extended to the ladder and the density dependence of the energy separation between competing states. We also predict how to maximize the ferromagnetic region.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Spin-orbit coupling, electron transport and pairing instabilities in two-dimensional square structures

Rashba spin-orbit effects and electron correlations in the two-dimensional cylindrical lattices of square geometries are assessed using mesoscopic two-, three- and four-leg ladder structures. Here the electron transport properties are systematically calculated by including the spin-orbit coupling in tight binding and Hubbard models threaded by a magnetic flux. These results highlight important aspects of possible symmetry breaking mechanisms in square ladder geometries driven by the combined effect of a magnetic gauge field spin-orbit interaction and temperature. The observed persistent current, spin and charge polarizations in the presence of spin-orbit coupling are driven by separation of electron and hole charges and opposite spins in real-space. The modeled spin-flip processes on the pairing mechanism induced by the spin-orbit coupling in assembled nanostructures (as arrays of clusters) engineered in various two-dimensional multi-leg structures provide an ideal playground for understanding spatial charge and spin density inhomogeneities leading to electron pairing and spontaneous phase separation instabilities in unconventional superconductors. Such studies also fall under the scope of current challenging problems in superconductivity and magnetism, topological insulators and spin dependent transport associated with numerous interfaces and heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

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↗
DOE OSTI2010

Collective excitation frequencies and stationary states of trapped dipolar Bose-Einstein condensates in the Thomas-Fermi regime

We present a general method for obtaining the exact static solutions and collective excitation frequencies of a trapped Bose-Einstein condensate (BEC) with dipolar atomic interactions in the Thomas-Fermi regime. The method incorporates analytic expressions for the dipolar potential of an arbitrary polynomial density profile, thereby reducing the problem of handling nonlocal dipolar interactions to the solution of algebraic equations. We comprehensively map out the static solutions and excitation modes, including non-cylindrically-symmetric traps, and also the case of negative scattering length where dipolar interactions stabilize an otherwise unstable condensate. The dynamical stability of the excitation modes gives insight into the onset of collapse of a dipolar BEC. We find that global collapse is consistently mediated by an anisotropic quadrupolar collective mode, although there are two trapping regimes in which the BEC is stable against quadrupole fluctuations even as the ratio of the dipolar to s-wave interactions becomes infinite. Motivated by the possibility of a fragmented condensate in a dipolar Bose gas due to the partially attractive interactions, we pay special attention to the scissors modes, which can provide a signature of superfluidity, and identify a long-range restoring force which is peculiar to dipolar systems. As part of the supporting material for this paper we provide the computer program used to make the calculations, including a graphical user interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Ground-state phase diagram of the repulsive SU(3) Hubbard model in the Gutzwiller approximation

We perform a variational Gutzwiller calculation to study the ground state of the repulsive SU(3) Hubbard model on the Bethe lattice with infinite coordination number. We construct a ground-state phase diagram focusing on phases with a two-sublattice structure and find five relevant phases: (1) a paramagnet, (2) a completely polarized ferromagnet, (3) a two-component antiferromagnet where the third component is depleted, (4) a two-component antiferromagnet with a metallic third component (an ''orbital selective'' Mott insulator), and (5) a density-wave state where two components occupy dominantly one sublattice and the last component the other one. First-order transitions between these phases lead to phase separation. A comparison of the SU(3) Hubbard model to the better-known SU(2) model shows that the effects of doping are completely different in the two cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1996

The heat Capacity of (sup 4)He Under Rotation Near T(wavelength)

The Lambda-transition in liquid helium has become a model for phase transitions. The transition with no counterflow between normal fluid and superfluid is rather well studied and understood in terms of renormalization group theory. Broken gauge symmetry gives rise to a new thermodynamic degree of freedom below the superfluid transition.

transition↗
DOE OSTI2023

Transformer quantum state: A multipurpose model for quantum many-body problems

Here, inspired by the advancements in large language models based on transformers, we introduce the transformer quantum state (TQS): a versatile machine learning model for quantum many-body problems. In sharp contrast to Hamiltonian/task specific models, TQS can generate the entire phase diagram, predict field strengths with experimental measurements, and transfer such a knowledge to new systems it has never been trained on before, all within a single model. With specific tasks, fine-tuning the TQS produces accurate results with small computational cost. Versatile by design, TQS can be easily adapted to new tasks, thereby pointing towards a general-purpose model for various challenging quantum problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Charge Accumulation in MOS Structures with a Polysilicon Gate under Tunnel Injection

Charge accumulation in metal—oxide—semiconductor (MOS) structures with a doped and undoped polysilicon gate with Al contacts and without them under tunnel electron injection from the gate and silicon substrate is investigated. It is shown that negative charge is accumulated near the polysilicon gate irrespective of the injection polarity, and positive charge is accumulated near the silicon substrate. Negative charge also appears near the silicon substrate at large injection charges. The results are described with the help of a numerical model, in which the formation of electron traps with the deposition of Al contacts and the generation of electron traps during the recombination of free electrons with holes captured at traps is taken into account.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Detection of nanoscale embedded layers using laboratory specular X-ray diffraction

Unusual specular X-ray diffraction patterns have been observed from certain thin film intergrowths of metal monochalcogenide (MX) and transition metal dichalcogenide (TX{sub 2}) structures. These patterns exhibit selective “splitting” or broadening of selected (00l) diffraction peaks, while other (00l) reflections remain relatively unaffected [Atkins et al., Chem. Mater. 24, 4594 (2012)]. Using a simplified optical model in the kinematic approximation, we illustrate that these peculiar and somewhat counterintuitive diffraction features can be understood in terms of additional layers of one of the intergrowth components, MX or TX{sub 2}, interleaved between otherwise “ideal” regions of MX-TX{sub 2} intergrowth. The interpretation is in agreement with scanning transmission electron microscope imaging, which reveals the presence of such stacking “defects” in films prepared from non-ideal precursors. In principle, the effect can be employed as a simple, non-destructive laboratory probe to detect and characterize ultrathin layers of one material, e.g., 2-dimensional crystals, embedded between two slabs of a second material, effectively using the two slabs as a highly sensitive interferometer of their separation distance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nonequilibrium optical response of a one-dimensional Mott insulator

We define, compute, and analyze the nonequilibrium differential optical conductivity of the one-dimensional extended Hubbard model at half-filling after applying a pump pulse, using the time-dependent density matrix renormalization group method. The melting of the Mott insulator is accompanied by a suppression of the local magnetic moment and ensuing photogeneration of doublon-holon pairs. The differential optical conductivity reveals (i) mid-gap states related to parity-forbidden optical states and (ii) strong renormalization and hybridization of the excitonic resonance and the absorption band, yielding a Fano resonance. We offer evidence and interpret such a resonance as a signature of nonequilibrium optical excitations resembling excitonic strings, (bi)excitons, and unbound doublon-holon pairs, depending on the magnitude of the intersite Coulomb repulsion. We discuss our results in the context of pump and probe spectroscopy experiments on organic Mott insulators.

1-dimensional systems↗
DOE OSTI2021

Magnetic properties of alternating Hubbard ladders

We explore the Hubbard Hamiltonian on ladders where the number of sites per rung alternates between two and three. These geometries are bipartite with nonequal or equal number of sites on the two sublattices. Thus they share a key feature of the Hubbard model in a class of lattices which Lieb has shown analytically to exhibit long-range ferrimagnetic order while being amenable to powerful numeric approaches developed for quasi-one-dimensional geometries. The density matrix renormalization group (DMRG) method is used to obtain the groundstate properties, e.g., excitation gaps, charge and spin densities as well as their correlation functions at half filling. We show the existence of long-range ferrimagnetic order in the one-dimensional ladder geometries. Our work provides detailed quantitative results which complement the general theorem of Lieb for generalized bipartite lattices. It also addresses the issue of how the alternation between quasi-long-range order and spin liquid behavior for uniform ladders with odd and even numbers of legs might be affected by a regular alternation pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Building a Unified Computational Model for the Resonant X-Ray Scattering of Strongly Correlated Materials

Basic-Energy Sciences of the Department of Energy (BES/DOE) has made large investments in x-ray sources in the U.S. (NSLS-II, LCLS, NGLS, ALS, APS) as powerful enabling tools for opening up unprecedented new opportunities for exploring properties of matter at various length and time scales. The coming online of the pulsed photon source literally allows us to see and follow the dynamics of processes in materials at their natural timescales. There is an urgent need therefore to develop theoretical methodologies and computational models for understanding how x-rays interact with matter and the related spectroscopies of materials. The present project addressed aspects of this grand challenge of X-ray science. In particular, our Collaborative Research Team (CRT) focused on understanding and modeling of elastic and inelastic resonant X-ray scattering processes. We worked to unify the three different computational approaches currently used for modeling X-ray scattering—density functional theory, dynamical mean-field theory, and small-cluster exact diagonalization—to achieve a more realistic material-specific picture of the interaction between X-rays and complex matter. To achieve a convergence in the interpretation and to maximize complementary aspects of different theoretical methods, we concentrated on the cuprates, where most experiments have been performed. Our team included both US and international researchers, and it fostered new collaborations between researchers currently working with different approaches. In addition, we developed close relationships with experimental groups working in the area at various synchrotron facilities in the US. Our CRT thus helped toward enabling the US to assume a leadership role in the theoretical development of the field, and to create a global network and community of scholars dedicated to X-ray scattering research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗