Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “strong correlation”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8

Electromagnetic coupling in tight-binding models for strongly correlated light and matter

In this work, we discuss the construction of low-energy tight-binding Hamiltonians for condensed-matter systems with a strong coupling to the quantum electromagnetic field. Such Hamiltonians can be obtained by projecting the continuum theory on a given set of Wannier orbitals. However, different representations of the continuum theory lead to different low-energy formulations because different representations may entangle light and matter, transforming orbitals into light-matter hybrid states before the projection. In particular, a multicenter Power-Zienau-Woolley transformation yields a dipolar Hamiltonian which incorporates the light-matter coupling via both Peierls phases and a polarization density. We compare this dipolar gauge Hamiltonian and the straightforward Coulomb gauge Hamiltonian for a one-dimensional solid to describe subcycle light-driven electronic motion in the semiclassical limit and a coupling of the solid to a quantized cavity mode which renormalizes the band-structure into electron-polariton bands. Both descriptions yield the same result when many bands are taken into account but the dipolar Hamiltonian is more accurate when the model is restricted to few electronic bands, while the Coulomb Hamiltonian requires fewer electromagnetic modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Assessing Hubbard-corrected AM05+ U and PBEsol+ U density functionals for strongly correlated oxides CeO 2 and Ce 2 O 3

The structure–property relationships of bulk CeO 2 and Ce 2 O 3 have been investigated using AM05 and PBEsol exchange–correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+ U ) and density functional perturbation theory (DFPT+ U ). Compared with conventional PBE+ U , RPBE+ U , PW91+ U and LDA+ U functionals, AM05+ U and PBEsol+ U describe experimental crystalline parameters and properties of CeO 2 and Ce 2 O 3 with superior accuracy, especially when + U is chosen close to its value derived by the linear-response approach. Lastly, the present findings call for a reexamination of some of the problematic oxide materials featuring strong f- and d-electron correlation using AM05+ U and PBEsol+ U .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advanced Electronic Structure Theories for Strongly Correlated Ground and Excited States

The aim of this project was to create widely applicable, numerically robust, and systematically improvable multireference theories based on the Driven Similarity Renormalization Group (DSRG). The DSRG is a many-body formalism recently developed in our lab that maps a complex problem involving strongly and weakly interacting electrons to a simpler one in which a few electrons interact strongly via "renormalized" interactions. During this project, we focused our efforts on developing a multireference version of the DSRG (MR-DSRG) applicable to a wide range of problems in theoretical chemistry, including the computation of global ground and excited potential energy surfaces, spin-splittings in transition metal complexes and predicting the interaction of near-degenerate electronically excited states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Phase diagrams and Hofstadter butterflies in the strongly correlated bosonic systems on the lattices with Dirac points

Gauge potentials with different configurations have been recently realized in the optical lattice experiments. It is remarkable that one of the simplest gauge potential can generate particle energy spectrum with the self-similar structure known as a Hofstadter butterfly. We investigate theoretically the impact of strong on-site interaction on such a spectrum in the bosonic Mott insulator within Bose–Hubbard model. In particular, it is shown that the fractal structure is encoded in the quasi-particle and hole bosonic branches for different lattice backgrounds. For example a square lattice and other structures (brick-wall and staggered magnetic flux lattice) which contain Dirac points in energy dispersions are considered. This shows that single-particle physics is still present even in the strong interaction limit for whole Hofstadter spectrum. Additionally we observe, that although in brick-wall and staggered flux lattices the quasi-particle densities of states look qualitatively similar, the corresponding Hofstadter butterfly assumes different forms. In particular, we use a superposition of two different synthetic gauge fields which appears to be a generator of non-trivial phenomena in the optical lattice systems. We also discuss the consequences of these phenomena on the phase diagrams between bosonic Mott insulator and superfluid phase. The analysis is carried out within the strong coupling expansion method on the finite size lattices and also at finite temperatures which are relevant for the currently made experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Probing strong correlations with light scattering: Example of the quantum Ising model

In this article we calculate the nonlinear susceptibility and the resonant Raman cross section for the paramagnetic phase of the ferromagnetic quantum Ising model in one dimension. In this region the spectrum of the Ising model has a gap m. The Raman cross section has a strong singularity when the energy of the outgoing photon is at the spectral gap ω f ≈ m and a square root threshold when the frequency difference between the incident and outgoing photons ω i ₋ω f ≈2m. Finally, the latter feature reflects the fermionic nature of the Ising model excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Topological phase transition without single particle gap closing in strongly correlated systems

Here, in this study, we show two models where changing topology does not necessarily close the bulk insulating charge gap as demanded in the standard noninteracting picture. From extensive determinantal and dynamical cluster quantum Monte Carlo simulations of the half-filled and quarter-filled Kane-Mele-Hubbard model, we show that, for sufficiently strong interactions at either half- or quarter-filling, a transition between topological and trivial insulators occurs without the closing of a charge gap. To shed light on this behavior, we illustrate that an exactly solvable model reveals that while the single-particle gap remains, the many-body gap does, in fact, close. These two gaps are the same in the noninteracting system but depart from each other as the interaction turns on. We purport that for interacting systems, the proper probe of topological phase transitions is the closing of the many-body rather than the single-particle gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Evidence for Electronically Driven Ferroelectricity in a Strongly Correlated Dimerized BEDT-TTF Molecular Conductor

By applying measurements of the dielectric constants and relative length changes to the dimerized molecular conductor kappa-(BEDT-TTF)(2)Hg(SCN)(2)Cl, we provide evidence for order-disorder type electronic ferroelectricity that is driven by the charge order within the (BEDT-TTF)(2) dimers and stabilized by a coupling to the anions. According to our density functional theory calculations, this material is characterized by a moderate strength of dimerization. This system thus bridges the gap between strongly dimerized materials, often approximated as (imer-Mott systems at 1/2 filling, and nondimerized or weakly dimerized systems at 1/4 filling, exhibiting a charge order. Our results indicate that intradimer charge degrees of freedom are of particular importance in correlated kappa-(BEDT-TTF)(2)X salts and can create novel states, such as electronically driven multiferroicity or charge-order-induced quasi-one-dimensional spin liquids.

Gati, Elena↗

Magnetic Field Effects on Transport Through a Strongly Correlated Dot Coupled to Luttinger Leads

The effects of the magnetic field and intralead electron interaction on the transport have been investigated in the Kondo regime by means of the nonequilibrium Green functions with the equation of motion method. The numerical results show that for weak intralead interaction, in addition to the Kondo dip zero bias, the differential conductance shows two peaks separated from the origin by the Zeeman energy. When the intralead interaction becomes moderately strong, the Zeeman splitting peaks turn into Zeeman splitting dips. With the further increase in the intralead interaction, all the dips disappear and the differential conductance is characterized by a power law scaling in bias voltage in the limit of the strong intralead interaction. Our results are valuable for analyzing transport in carbon nanotubes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Precise Experimental Test of the Luttinger Theorem and Particle-Hole Symmetry for a Strongly Correlated Fermionic System

A fundamental concept in physics is the Fermi surface, the constant-energy surface in momentum space encompassing all the occupied quantum states at absolute zero temperature. In 1960, Luttinger postulated that the area enclosed by the Fermi surface should remain unaffected even when electron-electron interaction is turned on, so long as the interaction does not cause a phase transition. Understanding what determines the Fermi surface size is a crucial and yet unsolved problem in strongly interacting systems such as high-$T_c$ superconductors. Here we present a precise test of the Luttinger theorem for a two-dimensional Fermi liquid system where the exotic quasiparticles themselves emerge from the strong interaction, namely, for the Fermi sea of composite fermions (CFs). Via direct, geometric resonance measurements of the CFs’ Fermi wave vector down to very low electron densities, we show that the Luttinger theorem is obeyed over a significant range of interaction strengths, in the sense that the Fermi sea area is determined by the density of the minority carriers in the lowest Landau level. Our data in this work also address the ongoing debates on whether or not CFs obey particle-hole symmetry, and if they are Dirac particles. We find that particle-hole symmetry is obeyed, but the measured Fermi sea area differs quantitatively from that predicted by the Dirac model for CFs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Strongly-overdoped $\mathrm{La}$ 2- $_{x}$$\mathrm{Sr}$$_{x}$$\mathrm{CuO}$ 4 : Evidence for Josephson-coupled grains of strongly-correlated superconductor

The interpretation of how superconductivity disappears in cuprates at large hole doping has been controversial. To address this issue, here we present an experimental study of single-crystal and thin film samples of La 2-x Sr x CuO 4 (LSCO) with x ≥0.25. In particular, measurements of bulk susceptibility on LSCO crystals with x = 0.25 indicate an onset of diamagnetism at T c1 =38.5 K, with a sharp transition to a phase with full bulk shielding at T c2 =18 K, independent of field direction. Strikingly, the in-plane resistivity only goes to zero at T c2 . Inelastic neutron scattering on 0.25 crystals confirms the presence of low-energy incommensurate magnetic excitations with reduced strength compared to lower doping levels. The ratio of the spin gap to T c2 is anomalously large. Our results are consistent with a theoretical prediction for strongly overdoped cuprates by Spivak, Oreto, and Kivelson, in which superconductivity initially develops within disconnected self-organized grains characterized by a reduced hole concentration, with bulk superconductivity occurring only after superconductivity is induced by proximity effect in the surrounding medium of higher hole concentration. Beyond the superconducting-to-metal transition, local differential conductance measurements on an LSCO thin film suggest that regions with pairing correlations survive, but are too dilute to support superconducting order. Future experiments will be needed to test the degree to which these results apply to overdoped cuprates in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Separate Ways: The Mass–Metallicity Relation Does Not Strongly Correlate with Star Formation Rate in SDSS-IV MaNGA Galaxies

We present the integrated stellar mass–metallicity relation (MZR) for more than 1700 galaxies included in the integral field area SDSS-IV MaNGA survey. The spatially resolved data allow us to determine the metallicity at the same physical scale (effective radius, R {sub eff}) using a heterogeneous set of 10 abundance calibrators. In addition to scale factors, the shape of the MZR is similar for all calibrators, consistent with those reported previously using single-fiber and integral field spectroscopy. We compare the residuals of this relation against the star formation rate (SFR) and specific SFR (sSFR). We do not find a strong secondary relation of the MZR with either SFR or sSFR for any of the calibrators, in contrast with previous single-fiber spectroscopic studies. Our results agree with a scenario in which metal enrichment happens at local scales, with global outflows playing a secondary role in shaping the chemistry of galaxies and cold-gas inflows regulating the stellar formation.

79 ASTRONOMY AND ASTROPHYSICS↗

Atmospheric CO 2 Observations Reveal Strong Correlation Between Regional Net Biospheric Carbon Uptake and Solar-Induced Chlorophyll Fluorescence

Recent studies have shown the promise of remotely sensed solar-induced chlorophyll fluorescence (SIF) in informing terrestrial carbon exchange, but analyses have been limited to either plot level (~1 km 2 ) or hemispheric/global (~108 km 2 ) scales due to the lack of a direct measure of carbon exchange at intermediate scales. Here we use a network of atmospheric CO 2 observations over North America to explore the value of SIF for informing net ecosystem exchange (NEE) at regional scales. We find that SIF explains space-time NEE patterns at regional (~100 km 2 ) scales better than a variety of other vegetation and climate indicators. We further show that incorporating SIF into an atmospheric inversion leads to a spatial redistribution of NEE estimates over North America, with more uptake attributed to agricultural regions and less to needleleaf forests. Our results highlight the synergy of ground-based and spaceborne carbon cycle observations.

54 ENVIRONMENTAL SCIENCES↗

Strongly Correlated Exciton-Magnetization System for Optical Spin Pumping in CrBr 3 and CrI 3 .

Ferromagnetism in van der Waals systems, preserved down to a monolayer limit, attracted attention to a class of materials with general composition CrX 3 (X=I, Br, Cl), which are treated now as canonical two-dimensional ferromagnets. Their diverse magnetic properties, such as different easy axes or varying and controllable character of in-plane or interlayer ferromagnetic coupling, make them promising candidates for spintronic, photonic, optoelectronic, and other applications. Still, significantly different magneto-optical properties between the three materials, have been presenting a challenging puzzle for researchers over the last few years. Herewith, we demonstrate that despite similar structural and magnetic configurations, the coupling between excitons and magnetization is qualitatively different in CrBr 3 and CrI 3 films. Through a combination of the optical spin pumping experiments with the state-of-the-art theory describing bound excitonic states in the presence of magnetization, we concluded that the hole-magnetization coupling has the opposite sign in CrBr 3 and CrI 3 and also between the ground and excited exciton state. Consequently, we demonstrate efficient spin pumping capabilities in CrBr 3 driven by magnetization via spin-dependent absorption and unraveled the different origins of the magnetic hysteresis in CrBr 3 and CrI 3 are unraveled

36 MATERIALS SCIENCE↗

Strong Correlation Between the Magnetocaloric Properties of Nanotubes of La{sub 0.325}Pr{sub 0.3}Ca{sub 0.375}MnO{sub 3} and their Diameters

Under 0.01 T applied magnetic field variation, the calculation of magnetocaloric properties for 200 and 800 nm nanotubes of La{sub 0.325}Pr{sub 0.3}Ca{sub 0.375}MnO{sub 3} (LPCMO) perovskite such as magnetic entropy change, full-width at half-maximum (δT FWHM), relative cooling power, and magnetic specific heat change have been done. Magnetocaloric properties of 800-nm nanotubes of LPCMO is more than MCE of 200 nm ones. LPCMO nanotubes have hopeful application for magnetic refrigeration (MR) in an extended high-temperature range due to high values of δT{sub FWHM}. Therefore, nanotubes of LPCMO are very significant for MR applications, especially nitrogen liquefier.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optical Absorption Spectrum of Metal–Nitride Complexes of С{sub 80} Fullerene as Strongly Correlated Systems

Within the framework of Hubbard’s model using an approximation of static fluctuations, the energy spectrum of the π-electron subsystem of an icosahedral C{sub 80} fullerene isomer is obtained. Based on the energy spectrum, an optical absorption spectrum of metal-nitride complexes M{sub 3}N@C{sub 80} (M = Gd, Tm, Dy) is simulated. It is quite consistent with the respective experimental spectrum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetic interactions in strongly correlated systems: Spin and orbital contributions

We present a technique to map an electronic model with local interactions (a generalized multi-orbital Hubbard model) onto an effective model of interacting classical spins, by requiring that the thermodynamic potentials associated to spin rotations in the two systems are equivalent up to second order in the rotation angles, when the electronic system is in a symmetry-broken phase. This allows to determine the parameters of relativistic and non-relativistic magnetic interactions in the effective spin model in terms of equilibrium Green’s functions of the electronic model. The Hamiltonian of the electronic system includes, in addition to the non-relativistic part, relativistic single-particle terms such as the Zeeman coupling to an external magnetic field, spin–orbit coupling, and arbitrary magnetic anisotropies; the orbital degrees of freedom of the electrons are explicitly taken into account. We determine the complete relativistic exchange tensors, accounting for anisotropic exchange, Dzyaloshinskii–Moriya interactions, as well as additional non-diagonal symmetric terms (which may include dipole–dipole interaction). The expressions of all these magnetic interactions are determined in a unified framework, including previously disregarded features such as the vertices of two-particle Green’s functions and non-local self-energies. We do not assume any smallness in spin–orbit coupling, so our treatment is in this sense exact. Finally, we show how to distinguish and address separately the spin, orbital and spin–orbital contributions to magnetism, providing expressions that can be computed within a tight-binding Dynamical Mean Field Theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗