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.
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- T c cuprates: Quantum Monte Carlo calculations
Electron correlation effects are particularly strong in high-temperature superconducting materials. Devising an accurate description of these materials has long been a challenge, with these strong correlation effects historically being considered impossible or impractical to simulate computationally. Using quantum Monte Carlo techniques, we have explicitly simulated electron correlations in several cuprate materials from first principles. These simulations accurately reproduce many important physical quantities of these materials, including the interaction-induced gap and superexchange coupling between copper spins, with no additional parameters beyond fundamental constants. We further investigate the dimensionless spin-lattice coupling parameter in the parent materials, showing that it varies dramatically, between 0.1 and 1.0, depending on the interlayer. Furthermore, this result indicates that the lattice and magnetic degrees of freedom are not independent in these systems, which may have ramifications for the origin of superconductivity.
Complex magnetism and strong electronic correlations in Ce 2 PdGe 3
Single-crystal x-ray diffraction, magnetic susceptibility, magnetization, heat capacity, and electrical resistivity measurements are reported for the new tetragonal compound Ce 2 PdGe 3 , which forms in the space group P4 2 /mmc (No. 131)—a relative of the α₋ThSi 2 -type structure. Measurements reveal a two-part antiferromagnetic phase transition at T N,1 =10.7 K and T N,2 =9.6 K and subsequent ferromagnetlike ordering near TC≈2.25 K. The ordered ground state emerges from a lattice of Ce ions that are hybridized with the conduction electrons, as revealed by the enhanced electronic coefficient of the specific heat γ≈50 mJ/mol-Ce-K 2 (extrapolated to T=0 for T < T C ). Lastly, electronic structure calculations reveal a Fermi surface that includes sheets with distinct nesting vectors. We find chemical/structural disorder also plays an important role, as evidenced by results from single-crystal x-ray diffraction, the width of the peaks in the heat capacity at T N and T C , and the small residual resistivity ratio RRR=ρ300K/ρ0=1.8.
Eulerian space-time correlation of strong magnetohydrodynamic turbulence
Not Available
Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning
Not Available
Theories of Strong Electron Correlations in Molecules and Solids
The PI led theoretical studies of correlated hybridization in transition metal complexes, compounds, and molecules, and of electron transport in DNA associated with nanoelectronic conformations attached to gold electrodes and in the presence of DNA repair proteins.
The Milky Way Project and ATLASGAL: the distribution and physical properties of cold clumps near infrared bubbles
We present a statistical study of the distribution and physical properties of cold, dense material in and around the inner Galactic Plane near-infrared bubbles as cataloged by the Milky Way Project citizen scientists. Using data from the Atacama Pathfinder Experiment (APEX) Telescope Large Area Survey of the Galaxy 870 μm survey, we show that 48 ± 2% of all cold clumps in the studied survey region (|l|⩽65{sup ∘}, |b|⩽1{sup ∘}) are found in close proximity to a bubble, and 25 ± 2% appear directly projected toward a bubble rim. A two-point correlation analysis confirms the strong correlation of massive cold clumps with expanding bubbles. It shows an overdensity of clumps along bubble rims that grows with increasing bubble size, which shows how interstellar medium material is reordered on large scales by bubble expansion around regions of massive star formation. The highest column density clumps appear to be resistent to the expansion, remaining overdense toward the bubbles’ interior rather than being swept up by the expanding edge. Spectroscopic observations in ammonia show that cold dust clumps near bubbles appear to be denser, hotter, and more turbulent than those in the field, offering circumstantial evidence that bubble-associated clumps are more likely to be forming stars. These observed differences in physical conditions persist beyond the region of the bubble rims.
Eulerian space-time correlation of strong magnetohydrodynamic turbulence
Explore the source record for details and available documents.
A Retrospective Assessment of Correlation between Occupational and Public Radiation Protection Programs Performance Metrics at a FUSRAP Site - 17546
A retrospective assessment of the occupational and environmental radiation protection programs includes the consideration of performance metrics at the qualitative and quantitative level. When key radiation protection (RP) program metrics are tracked over the course of several years, correlations may present themselves. Strong correlations between variables may be considered when establishing or validating baseline RP Program elements (i.e., controls, monitoring regimes, and additional ALARA measures) for the safe excavation and handling of naturally occurring radioactive materials comingled in soil-like wastes at FUSRAP sites. (authors)
CONTRACTING AND ERUPTING COMPONENTS OF SIGMOIDAL ACTIVE REGIONS
It has recently been noted that solar eruptions can be associated with the contraction of coronal loops that are not involved in magnetic reconnection processes. In this paper, we investigate five coronal eruptions originating from four sigmoidal active regions, using high-cadence, high-resolution narrowband EUV images obtained by the Solar Dynamic Observatory (SDO). The magnitudes of the flares associated with the eruptions range from GOES class B to class X. Owing to the high-sensitivity and broad temperature coverage of the Atmospheric Imaging Assembly (AIA) on board SDO, we are able to identify both the contracting and erupting components of the eruptions: the former is observed in cold AIA channels as the contracting coronal loops overlying the elbows of the sigmoid, and the latter is preferentially observed in warm/hot AIA channels as an expanding bubble originating from the center of the sigmoid. The initiation of eruption always precedes the contraction, and in the energetically mild events (B- and C-flares), it also precedes the increase in GOES soft X-ray fluxes. In the more energetic events, the eruption is simultaneous with the impulsive phase of the nonthermal hard X-ray emission. These observations confirm that loop contraction is an integrated process in eruptions with partially opened arcades. The consequence of contraction is a new equilibrium with reduced magnetic energy, as the contracting loops never regain their original positions. The contracting process is a direct consequence of flare energy release, as evidenced by the strong correlation of the maximal contracting speed, and strong anti-correlation of the time delay of contraction relative to expansion, with the peak soft X-ray flux. This is also implied by the relationship between contraction and expansion, i.e., their timing and speed.
Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems
We generalized the commonly used Gutzwiller approximation for calculating the electronic structure and total energy of strongly correlated electron systems. In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to achieve better scaling of the computational effort as a function of system size. To achieve a clear presentation of the concept and methodology, we describe the detailed formalism for a finite hydrogen system with minimal basis set. We applied the correlation matrix renormalization approximation approach to a H 2 dimer and H 8 cubic fragment with minimal basis sets, as well as a H 2 molecule with a large basis set. The results compare favorably with sophisticated quantum chemical calculations. We believe our approach can serve as an alternative way to build up the exchange-correlation energy functional for an improved density functional theory description of systems with strong electron correlations.
Phonon-mediated lipid raft formation in biological membranes
Short-wavelength collective molecular motions, also known as phonons, have recently attracted much interest in revealing dynamic properties of biological membranes through the use of neutron and x-ray scattering, infrared and Raman spectroscopies, and molecular dynamics simulations. Experimentally detecting unique vibrational patterns such as, shear phonon excitations, viscoelastic crossovers, transverse acoustic phonon gaps, and continuous and truncated optical phonon modes in cellular membranes, to name a few, has proven non-trivial. Here, we review recent advances in liquid thermodynamics that have resulted in the development of the phonon theory of 1 liquids. The theory has important predictions regarding the shear vibrational spectra of fluids, namely the emergence of viscoelastic crossovers and transverse acoustic phonon gaps. Furthermore, we show that these vibrational patterns are common in soft (non-crystalline) materials, including, but not limited to liquids, colloids, liquid crystals (mesogens), block copolymers, and biological membranes. The existence of viscoelastic crossovers and acoustic phonon gaps define the self-diffusion properties of cellular membranes and provide a molecular picture of the transient nature of lipid rafts.1 Importantly, the timescales (picoseconds) for the formation and dissolution of transient lipid rafts match the lifetime of the formation and breakdown of interfacial water hydrogen bonds. Apart from acoustic propagating phonon modes, biological membranes can also support more energetic non-propagating optical phonon excitations, also known as standing waves or breathing modes. Importantly, optical phonons can be truncated due to the existence of finite size nanodomains made up of strongly correlated lipid-cholesterol molecular pairs. These strongly coupled molecular pairs can serve as nucleation centers for the formation of stable rafts at larger length scales, due to correlations of spontaneous fluctuations (Onsager’s regression hypothesis). Finally and importantly, molecular level viscoelastic crossovers, acoustic phonon gaps, and continuous and truncated optical phonon modes may offer insights as to how lipid-lipid and lipid-protein interactions enable biological function.
Electron pairing and nematicity in LaAlO 3 /SrTiO 3 nanostructures
Strongly correlated electronic systems exhibit a wealth of unconventional behavior stemming from strong electron-electron interactions. The LaAlO 3 /SrTiO 3 (LAO/STO) heterostructure supports rich and varied low-temperature transport characteristics including low-density superconductivity, and electron pairing without superconductivity for which the microscopic origins is still not understood. LAO/STO also exhibits inexplicable signatures of electronic nematicity via nonlinear and anomalous Hall effects. Nanoscale control over the conductivity of the LAO/STO interface enables mesoscopic experiments that can probe these effects and address their microscopic origins. Here we report a direct correlation between electron pairing without superconductivity, anomalous Hall effect and electronic nematicity in quasi-1D ballistic nanoscale LAO/STO Hall crosses. The characteristic magnetic field at which the Hall coefficient changes directly coincides with the depairing of non-superconducting pairs showing a strong correlation between the two distinct phenomena. Angle-dependent Hall measurements further reveal an onset of electronic nematicity that again coincides with the electron pairing transition, unveiling a rotational symmetry breaking due to the transition from paired to unpaired phases at the interface. The results presented here highlights the influence of preformed electron pairs on the transport properties of LAO/STO and provide evidence of the elusive pairing “glue” that gives rise to electron pairing in SrTiO 3 -based systems.
A broken translational symmetry state in an infinite-layer nickelate
A defining signature of strongly correlated electronic systems is a rich phase diagram, which consists of multiple broken symmetries, such as magnetism, superconductivity, and charge order. In the recently discovered nickelate superconductors a large antiferromagnetic exchange energy has been reported, which implies the existence of strong electronic correlations. However, signatures of a broken-symmetry state other than superconductivity have not yet been observed. Here, we observe charge ordering in infinite-layer nickelates La 1-x Sr x NiO 2 using resonant x-ray scattering. The parent compound orders along the Ni-O bond direction with an incommensurate wave vector, distinct from the stripe order observed in other nickelates that propagates along a direction 45º to the Ni-O bond. The resonance profile we measure indicates that ordering originates from the nickelate layers and induces a parasitic charge modulation of lanthanum electrons. After doping, the charge order diminishes and its wave vector shifts toward commensurate, indicating that strong electronic correlations are likely to be responsible for the ordered state. Our results suggest that the existence of charge order and its potential interplay with antiferromagnetic fluctuations and superconductivity are important themes in nickel-based superconductors.
Slave boson theory of orbital differentiation with crystal field effects: Application to UO 2
We derive an exact operatorial reformulation of the rotational invariant slave boson method, and we apply it to describe the orbital differentiation in strongly correlated electron systems starting from first principles. The approach enables us to treat strong electron correlations, spin-orbit coupling, and crystal field splittings on the same footing by exploiting the gauge invariance of the mean-field equations. Furthermore, we apply our theory to the archetypical nuclear fuel UO 2 and show that the ground state of this system displays a pronounced orbital differentiation within the 5f manifold, with Mott-localized Γ 8 and extended Γ 7 electrons.
Correlated insulating states at fractional fillings of the WS 2 /WSe 2 moiré lattice
Moiré superlattices of van der Waals materials, such as twisted graphene and transitional metal dichalcogenides, have recently emerged as a fascinating platform to study strongly correlated states in two dimensions (2D), thanks to the strong electron interaction in the moiré minibands. In most systems, the correlated states appear when the moiré lattice is filled by integer number of electrons per moiré unit cell. Recently, correlated states at fractional fillings of 1/3 and 2/3 holes per moiré unit cell has been reported in the WS 2 /WSe 2 heterobilayer, hinting the long range nature of the electron interaction. In this work, employing a scanning microwave impedance microscopy technique that is sensitive to local electrical properties, we observe a series of correlated insulating states at fractional fillings of the moiré minibands on both electron- and hole-doped sides in angle-aligned WS 2 /WSe 2 hetero-bilayers, with certain states persisting at temperatures up to 120 K. Monte Carlo simulations reveal that these insulating states correspond to ordering of electrons in the moiré lattice with a periodicity much larger than the moiré unit cell, indicating a surprisingly strong and long-range interaction beyond the nearest neighbors. Our findings usher in unprecedented opportunities in the study of strongly correlated states in two dimensions.