Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “density 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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Understanding the origin of magneto-crystalline anisotropy in pure and Fe/Si substituted SmCo 5

In this paper, we report magneto-crystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin-orbit coupling. Si substitution substantially reduces both the uniaxial magnetic anisotropy and the magnetic moment. Fe substitution with the selective site, on the other hand, enhances the magnetic moment with a limited chemical stability. The magnetic hardness of the SmCo5 is governed by the Sm 4f localized orbital contribution. The 4f density of states (DOS) becomes flat and split with the substitution of Co (2c) with Si/Fe atoms, except with the Fe substitution at 3 g sites. It is also confirmed that Si substitution favors the thermodynamic stability on contrary to the diminished magnetic and anisotropic effects in SmCo5 at either sites.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multi-site reaction dynamics through multi-fragment density matrix embedding

The practical description of disordered chemical reactions, where the reactions involve multiple species at multiple sites, is presently a challenge using correlated electronic structure methods due to their high computational cost and steep scaling. Here, we describe the gradient theory of multi-fragment density matrix embedding theory, which potentially provides a minimal computational framework to model such processes at the correlated electron level. We present the derivation and implementation of the gradient theory, its validation on model systems and chemical reactions using density matrix embedding, and its application to a molecular dynamics simulation of proton transport in a small water cluster, a simple example of multi-site reaction dynamics.

Chemistry↗
DOE OSTI2026

Elastic and resonance structures of the nucleon from the hadronic tensor in lattice QCD: Implications for neutrino-nucleon scattering and hadron physics

We compute the Euclidean hadronic tensor from charge density operators and extract elastic and resonance structures by employing exponential fits to the four-point function correlator, as well as a Bayesian reconstruction inverse algorithm to obtain the corresponding spectral density for qualitative comparison. We present the determination of the nucleon’s Sachs electric form factor using the hadronic tensor formalism and verify that it is consistent with that from the conventional three-point function calculation. Beyond the elastic peak, we observe a structure located approximately 0.5–0.7 GeV above the nucleon mass in the Bayesian reconstruction. This structure is interpreted as a mixture of the Roper resonance [𝑁⁡(1440)], and states with both positive and negative parities in this mass region, as well as multihadron states. Assuming the observed structure is dominated by 𝐽 𝑃 = 1/2 ± states, we extract the transition electric form factor 𝐺$^*_𝐸$⁡(𝑄 2 ) and the corresponding longitudinal helicity amplitude 𝑆 1/2 ⁡(𝑄 2 ), and compare them with those determined from the CLAS experimental data of nucleon-to-Roper transition. Although fitting to the four-point correlation function or using the inverse algorithm does not resolve individual resonances, it nevertheless enables the determination of total inclusive lepton–nucleon scattering cross sections in appropriate energy bins. This lattice QCD calculation presents the first major step toward studying the inclusive 𝑁 → 𝑋 contributions within the hadronic tensor formalism.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Decagonal Sn clathrate on d-Al-Ni-Co

Decagonal quasiperiodic ordering of Sn thin films on d-Al-Ni-Co is shown based on scanning tunneling microscopy (STM), low-energy electron diffraction, and density functional theory (DFT). Interestingly, the decagonal structural correlations are partially retained even up to a large film thickness of 10 nm grown at 165±10K. The nucleation centers called “Sn white flowers” identified by STM at submonolayer thickness are recognized as valid patches of the decagonal clathrate structure with low adsorption energies of these motifs. Due to the excellent lattice matching (to within 1%) between columns of Sn dodecahedra in the clathrate structure and pentagonal motifs at the d-Al-Ni-Co surface, the interfacial energy favors clathrate over the competing Sn crystalline forms. DFT study of the Sn/Al-Ni-Co composite model shows good mechanical stability, as shown by the work of separation of Sn from Al-Ni-Co slab that is comparable to the clathrate self-separation energy. Finally, the relaxed surface terminations of the R 2 T 4 clathrate approximant are in self-similarity correspondence with the motifs observed in the STM images from monolayer to the thickest Sn film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Charge density wave order, local lattice distortions, and topological electronic states in Nb Te 4

Assessing the atomic and electronic structure of strongly correlated systems in which the crystal symmetry changes due to emergent lattice distortions, such as charge density waves (CDWs), is nontrivial because the distortions are not necessarily amenable to a traditional crystallographic description. Using advance scattering and modeling techniques, we reveal the evolution of the atomic displacement modes behind the CDW phases of quasi-one-dimensional NbTe 4 and also derive the so far unknown atomic structure of its low-temperature commensurate (C) CDW phase. Electronic structure calculations based on the experimental C-CDW structure data predict the existence of Dirac fermions whose multiplicity turns out to depend on the degree of lattice distortions accounted for in the experimental structure derivation. Finally, we argue that the electronic structure of CDW systems in general, and in particular in transition metal tetra-tellurides, can be strongly impacted by local lattice distortions and, therefore, they should be fully accounted for when their rich physics is considered.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electronic coherence evolution at the nearly commensurate-incommensurate CDW boundary of 1⁢T−TaS 2

Transition-metal dichalcogenides host a variety of charge-density-wave phases that couple lattice, charge, and correlation effects. In 1⁢𝑇−TaS 2 , the commensurate and nearly commensurate states are well characterized, yet the transition near 350 K into the incommensurate phase has lacked direct momentum-resolved insight. In this work, we use temperature-dependent angle-resolved photoemission spectroscopy to track the electronic structure across this transition. We observe a suppression of quasiparticle spectral weight at the Brillouin-zone center, coincident with the transport anomaly, but without clear evidence of a full band-gap opening. The transition appears to involve momentum-dependent redistribution of spectral weight, consistent with a loss of coherence that reshapes the Fermi surface while leaving conduction dispersions largely intact. These results suggest that the nearly commensurate–incommensurate transition may not align with a conventional metal-insulator transition picture, but rather as an electronic reconstruction driven by loss of coherence. Our work provides new microscopic insight into the resistivity anomaly near room temperature and may guide design principles for collective electronic switching in transition-metal dichalcogenides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group

The efficient and reliable treatment of both spin-orbit coupling (SOC) and electron correlation is essential for understanding f-element chemistry. Here, we analyze two approaches to the problem, the one-step approach where both effects are treated simultaneously, and the two-step state interaction approach. We report an implementation of the ab initio density matrix renormalization group(DMRG) with a one-step treatment of the SOC effect which can be compared to prior two-step treatments on an equal footing. Using a dysprosium octahedral complex and bridged dimer as benchmark systems, we identify characteristics of problems where the one-step approach is beneficial for obtaining the low-energy spectrum.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Imaging systematics induced by galaxy subsample fluctuation: New systematics at second order

Imaging systematics refers to the inhomogeneous distribution of a galaxy sample caused by varying observing conditions and astrophysical foregrounds. Current mitigation methods correct the galaxy density fluctuations $n$ gal /$\bar{n}$ gal caused by imaging systematics assuming that all galaxies in a sample have the same $n$ gal /$\bar{n}$ gal . Under this assumption, the corrected sample cannot perfectly recover the true correlation function. Here, we name this effect subsample systematics. For a galaxy sample, even if its overall sample statistics [redshift distribution 𝑛⁡(𝑧), galaxy bias 𝑏⁡(𝑧)], are accurately measured, 𝑛⁡(𝑧), 𝑏⁡(𝑧) can still vary across the observed footprint. It makes the correlation function amplitude of galaxy clustering higher, while correlation functions for galaxy-galaxy lensing and cosmic shear do not have noticeable change. Such a combination could potentially degenerate with physical signals on small angular scales, such as the amplitude of galaxy clustering, the impact of neutrino mass on the matter power spectrum, etc. subsample systematics cannot be corrected using imaging systematics mitigation approaches that rely on the cross-correlation signal between imaging systematics maps and the observed galaxy density field. In this paper, we derive formulated expressions of subsample systematics, demonstrating its fundamental difference with other imaging systematics. We also provide several toy models to visualize this effect. Finally, we discuss a potential method to estimate and mitigate subsample systematics by forward modeling its behavior using synthetic source injection.

Kong, Hui [The Barcelona Institute of Science and ↗
DOE OSTI2021

Intertwined charge, spin, and pairing orders in doped iron ladders

Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe2S3. The model is constructed by using ab initio hopping parameters and the ground state properties are investigated using the density matrix renormalization group method. We show that the (π,0) magnetic ordering at half filling, with ferromagnetic rungs and antiferromagnetic legs, becomes incommensurate upon hole doping. Moreover, depending on the strength of the Hubbard U coupling, other magnetic patterns, such as (0,π), are also stabilized. We found that the binding energy for two holes becomes negative for intermediate Hubbard interaction strength, indicating hole pairing. Due to the crystal-field split among orbitals, the holes primarily reside in one orbital, with the other one remaining half filled. This resembles orbital selective Mott states. The formation of tight hole pairs continues with increasing hole density, as long as the magnetic order remains antiferromagnetic in one direction. The study of pair-pair correlations indicates the dominance of the intraorbital spin-singlet channel, as opposed to other pairing channels. Although in a range of hole doping pairing correlations decay slowly, our results can also be interpreted as corresponding to a charge density wave made of pairs, a precursor of eventual superconductivity after interladder couplings are included. Such a scenario of intertwined orders has been extensively discussed before in the cuprates, and our results suggest a similar physics could exist in ladder iron-based superconductors. Finally, we also show that a robust Hund's coupling is needed for pairing to occur.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Hole doping and electronic correlations in Cr substituted BaFe$_{2}$As$_{2}$

For a significant composition range, the suppression of the spin density wave transition temperature (T SDW ) in Cr- and Mn-substituted BaFe 2 As 2 (CrBFA and MnBFA, respectively) coincides as a function of Cr/Mn content, despite the distinct electronic effects of these substitutions. Additionally, for any Cr/Mn content superconductivity (SC) is absent and this topic is particularly less explored in the case of CrBFA. Here, in this work, we employ angle-resolved photoemission spectroscopy (ARPES) and combined density functional theory plus dynamical mean field theory (DFT+DMFT) to address the evolution of the Fermi surface (FS) and electronic correlations in CrBFA. Our findings reveal that incorporating Cr leads to an effective hole doping of the states near the FS, which is well described within the virtual crystal approximation (VCA). Moreover, analysis of the ARPES spectra of the bands with main d yz -orbital character reveals a fractional scaling of the imaginary part of self-energy as a function of the binding energy, a signature property of Hund's correlations. Our DFT+DMFT calculations support these experimental findings. We conclude that CrBFA is a correlated electron system for which the changes in the FS as a function of Cr are unrelated to the suppression of T SDW . In addition, we suggest that the absence of SC is primarily due to the competition between Cr local moments and the Fe-derived itinerant spin fluctuations.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Dynamic Response of an Electron Gas: Towards the Exact Exchange-Correlation Kernel

Precise calculations of dynamics in the homogeneous electron gas (jellium model) are of fundamental importance for design and characterization of new materials. In this work, we introduce a diagrammatic Monte Carlo technique based on algorithmic Matsubara integration that allows us to compute frequency and momentum resolved finite temperature response directly in the real frequency domain using series of connected Feynman diagrams. The data for charge response at moderate electron density are used to extract the frequency dependence of the exchange-correlation kernel at finite momenta and temperature. These results are as important for development of the time-dependent density functional theory for materials dynamics as ground state energies are for the density functional theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Local Inversion Symmetry Breaking and Thermodynamic Evidence for Ferrimagnetism in Fe 3 GaTe 2

The layered compound Fe 3 GaTe 2 is attracting attention due to its high Curie temperature, low dimensionality, and the presence of topological spin textures above room temperature, making Fe 3 GaTe 2 a good candidate for applications in spintronics. Here, in this study, we show, through transmission electron microscopy (TEM) techniques, that Fe 3 GaTe 2 single crystals break local inversion symmetry while maintaining global inversion symmetry according to X-ray diffraction. Coupled to the observation of Néel skyrmions via Lorentz-TEM, our structural analysis provides a convincing explanation for their presence in centrosymmetric materials. Magnetization measurements as a function of the temperature displays a sharp first-order thermodynamic phase-transition leading to a reduction in the magnetic moment. This implies that the ground state of Fe 3 GaTe 2 is globally ferrimagnetic and not a glassy magnetic state composed of ferrimagnetic, and ferromagnetic domains as previously claimed. Neutron diffraction studies indicate that the ferromagnetic to ferrimagnetic transition upon reducing the external magnetic field is associated with a change in the magnetic configuration/coupling between Fe1 and Fe2 moments. We observe a clear correlation between the hysteresis observed in both the skyrmion density and the magnetization of Fe 3 GaTe 2 . This indicates that its topological spin textures are affected by the development of ferrimagnetism upon cooling. Observation, via magnetic force microscopy, of magnetic bubbles at the magnetic phase boundary suggests skyrmions stabilized by the competition among magnetic phases and distinct exchange interactions. Our study provides an explanation for the observation of Néel skyrmions in centrosymmetric systems, while exposing a correlation between the distinct magnetic phases of Fe 3 GaTe 2 and topological spin textures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Spin-Density Matrix Elements in K∗(892) Photoproduction with Recoiling Λ at GlueX

We report on the measurement of spin-density matrix elements for the K∗(892) → K+π0 photoproduction process with a recoiling Λ hyperon. The measurement used high-statistics GlueX data from photoproduction off a proton target at photon energies between 8.2 and 8.8 GeV, in a kinematic regime dominated by t-channel exchange processes. GlueX is a fixed-target experiment with a linearly polarized photon beam and a nearly 4π hermetic detector, allowing extraction of the full spin observ- ables from both the K+π0 and Λ → π−p systems. The GlueX data show clear evidence of the K∗(892) resonance in the K+π0 mass spectrum, along with additional structures at higher masses that may correspond to K∗0 or K∗2 resonances. The precise measurement of the spin-density matrix elements of the K∗(892) could serve as a standard candle for con- tinuing studies of higher-mass excited K∗ states. In addition, t-channel K∗ photoproduction differs from previous measurements of non-strange vector meson photoproduction, as it is free from Pomeron exchange and is virtually unexplored in this energy regime. Furthermore, the unprece- dented data collected by GlueX allow for investigations of correlations between the Λ polarization and the spin-density matrix elements of K∗ production, paving the way for future partial-wave analyses with full spin information involving the recoil hyperon.

Li, Hao [College of William and Mary, Williamsburg↗
DOE OSTI2022

Visualization and quantum control of light-accelerated condensates by terahertz multi-dimensional coherent spectroscopy

Abstract Characterizing and controlling high-order correlation of quantum systems is key for developing quantum devices and switching technologies. Although conventional static and ultrafast spectroscopy gives access to collective excitations characterizing quantum states, more exotic correlations cannot be easily separated from other contributions. Here we develop density matrix simulations to show that seventh-order-wave-mixing peaks with distinct temperature and field dependences in two-dimensional terahertz nonlinear spectra reveal light-induced correlations in non-equilibrium superconducting states. Above critical terahertz driving, these emerging peaks split from conventional peaks along the second axis introduced by pump-probe relative phase in two-dimensional frequency space. They are photo-generated by correlations between two-photon fluctuations and interacting quasi-particle and quasi-particle/Higgs superconductor excitations. By photo-inducing persistent symmetry breaking via light-wave propagation, we also demonstrate seventh-order-wave-mixing sensing of Higgs collective modes. Our theory suggests to use multi-dimensional spectroscopy for quantum sensing of light-driven superconductivity and paves a path for quantum operations by few-cycle-THz-periodic photocurrent modulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Unconventional Superconductivity Mediated by Exciton Density Wave Fluctuations

Synthetic platforms afford an unparalleled degree of controllability in realizing strongly correlated phases of matter. In this Letter, we study the possibility of electrically tunable exciton-mediated superconductivity arising in charge-imbalanced bilayer semiconductors. Focusing on the case of a bilayer semiconductor heterostructure, we identify the gating conditions required to achieve exciton density wave order within a self-consistent Hartree-Fock approximation. We analyze the role of the coupling of excitonic fluctuations to the fermionic charge carriers to find that the Goldstone mode of the density wave order can mediate attractive interactions leading to superconductivity. Furthermore, when the system is close to the density wave ordering, the interactions mediated by low-energy exciton modes can support an interlayer pair-density wave superconductor of anisotropic character. We discuss experimental signatures associated with these phenomena.

excitons↗
DOE OSTI2025

Enhancing Acidic Oxygen Evolution Activity by Controlling Oxidation State of Iridium

Iridium oxides with high oxidation states have been reported to be effective in enhancing the acidic oxygen evolution reaction (OER) performance. Herein, we develop ultrasmall IrO x nanoparticles (NPs) over titanium nitride (TiN), which undergoes surface oxidation under oxidative conditions to form oxygen-modified TiN (oxi-TiN), enabling the formation of highly oxidized Ir δ+ (δ > 4). This IrO x /oxi-TiN catalyst delivers higher Ir mass activity than commercial IrO 2 , while comparable stability is maintained. The superior OER activity of IrO x /oxi-TiN is further demonstrated in a proton exchange membrane water electrolyzer (PEMWE), requiring only 1.88 V to reach 3 A cm −2 , achieving the U.S. Department of Energy 2025 target (1.90 V at 3 A cm −2 ). In situ X-ray absorption spectroscopy (XAS) confirms that the superior OER activity of IrO x /oxi-TiN originates from highly oxidized Ir δ+ under OER conditions. Further, density functional theory (DFT) calculations reveal a general correlation between the oxidation state of Ir and OER overpotential. Specifically, the introduction of interfacial oxygen at the Ir/TiN interface increases the oxidation state of deposited Ir δ+ from δ < 4 to δ > 4, decreasing the OER overpotential. This study highlights the critical role of high oxidation states of Ir δ+ in enhancing OER activity, providing guidance for the development of advanced acidic OER catalysts.

In situ measurements↗
DOE OSTI2025

Enhancing Acidic Oxygen Evolution Activity by Controlling Oxidation State of Iridium

Iridium oxides with high oxidation states have been reported to be effective in enhancing the acidic oxygen evolution reaction (OER) performance. In this work, we develop ultrasmall IrO x nanoparticles (NPs) over titanium nitride (TiN), which undergoes surface oxidation under oxidative conditions to form oxygen‐modified TiN (oxi‐TiN), enabling the formation of highly oxidized Ir δ+ (δ > 4). This IrO x /oxi‐TiN catalyst delivers higher Ir mass activity than commercial IrO 2 , while comparable stability is maintained. The superior OER activity of IrO x /oxi‐TiN is further demonstrated in a proton exchange membrane water electrolyzer (PEMWE), requiring only 1.88 V to reach 3 A cm −2 , achieving the U.S. Department of Energy 2025 target (1.90 V at 3 A cm −2 ). In situ X‐ray absorption spectroscopy (XAS) confirms that the superior OER activity of IrO x /oxi‐TiN originates from highly oxidized Ir δ+ under OER conditions. Density functional theory (DFT) calculations reveal a general correlation between the oxidation state of Ir and OER overpotential. Specifically, the introduction of interfacial oxygen at the Ir/TiN interface increases the oxidation state of deposited Ir δ+ from δ < 4 to δ > 4, decreasing the OER overpotential. This study highlights the critical role of high oxidation states of Ir δ+ in enhancing OER activity, providing guidance for the development of advanced acidic OER catalysts.

58 GEOSCIENCES↗
DOE OSTI2026

Supramolecular Arene‐Perfluoroarene Assembly Enhances Photoiniferter Polymerization Kinetics

Ultra-high-molecular-weight (UHMW, >106 Da) polymers have unique thermomechanical properties due to their large number of physical entanglements. Producing UHMW styrenic polymers is challenging because of their prohibitively slow homopolymerization kinetics. In this report, we show that alternating photoiniferter copolymerization between methoxy-functionalized styrenic monomers and pentafluorostyrene can circumvent this limitation under conditions where arene–perfluoroarene (AP) interactions contribute to favorable monomer association and accelerate copolymerization. Increasing methoxy substitution on the styrene arene ring leads to pronounced rate enhancements that correlate with electronic complementarity between the styrenic comonomers. Density functional theory calculations reveal increasingly favorable AP interaction energies across the series, consistent with monomer association contributing to faster propagation. The result is up to 2000% enhancement in propagation rate in copolymerizations compared to styrene homopolymerization. Despite these rate enhancements, the resulting materials retain broadly similar glass-transition temperatures and network-like thermomechanical behavior, with only modest softening across the series. Here, we then leverage the approach to produce UHMW trialkoxystyrene copolymers bearing sterically encumbered pendants, which are ultrasoft (Young's modulus of 8 kPa) and highly extensible (560%). These results establish that designed supramolecular association between styrenics is a powerful tool for controlling reactivity in radical polymerization and generating otherwise difficult-to-obtain materials.

Marquez, Joshua D. [University of Florida, Gainesv↗