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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Twofold van Hove singularity and origin of charge order in topological kagome superconductor CsV 3 Sb 5

The layered vanadium antimonides AV 3 Sb 5 (A = K, Rb, Cs) are a recently discovered family of topological kagome metals that exhibit a range of strongly correlated electronic phases including charge order and superconductivity. However, it is not yet understood how the distinctive electronic structure of the kagome lattice is linked to the observed many-body phenomena. Here we combine angle-resolved photoemission spectroscopy and density functional theory to reveal multiple kagome-derived van Hove singularities (vHS) coexisting near the Fermi level of CsV 3 Sb 5 and analyse their contribution to electronic symmetry breaking. The vHS are characterized by two distinct sublattice flavours (p-type and m-type), which originate, respectively, from their pure and mixed sublattice characters. These twofold vHS flavours of the kagome lattice critically determine the pairing symmetry and unconventional ground states emerging in the AV 3 Sb 5 series. We establish that, among the multiple vHS in CsV 3 Sb 5 , the m-type vHS of the d xz /d yz kagome band and the p-type vHS of the d xy /d x2–y2 kagome band are located very close to the Fermi level, setting the stage for electronic symmetry breaking. The former band is characterized by pronounced Fermi surface nesting, while the latter exhibits a higher-order vHS. Furthermore, our work reveals the essential role of kagome-derived vHS for the collective phenomena realized in the AV 3 Sb 5 family.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Site-Selective Modification of Lanthanum Oxychloride to Modulate Halide-Ion Conduction

Design principles for solid-state halide-ion conduction remain poorly defined despite the increasing importance of halide ions as charge carriers in a variety of energy storage and electrochemical computing technologies. Here, we employ a siteselective modification strategy in which aliovalent cations are preferentially introduced at the La 3+ crystallographic site of LaOCl in the 2c Wyckoff position, enabling controlled generation of chloride vacancies and modification of lattice dynamics to enhance chloride-ion conductivity. Aliovalent substitution of La 3+ with Mg 2+ , Ca 2+ , and Sr 2+ generates charge-compensating Cl vacancies while preserving the matlockite crystal structure. X-ray excited optical luminescence measurements with Dy 3+ as a reporter chromophore evidence vacancy-derived midgap electronic states and an extended energy range of radiation-less Auger electron emission corresponding to substantial modification of electronic structure and local electrostatic potentials. Ca alloying at 8−10 at. % increases the chloride-ion conductivity by three- to 4 orders of magnitude as compared to unalloyed LaOCl, whereas comparable amounts of Sr- and Mg-alloying in LaOCl imbue less pronounced conductivity enhancements. Temperature-dependent Raman spectroscopy measurements reveal that Ca- and Sr-alloying substantially soften the La−Cl sublattice and yield a more compliant crystal lattice that can deform to accommodate Cl-ion migration. Structure solutions derived from Rietveld refinements to powder Xray diffraction reveal larger O−La−Cl bond-angle deviations and enhanced out-of-plane cation displacements for Ca- and Sr-alloyed compositions as compared to Mg-alloyed LaOCl. Such local distortions enhance chloride-ion mobility by reshaping and flattening vacancy migration energy landscapes and by modulating lattice dynamics governing anion conduction. We further illustrate that coalloying of Ca with Mg and Sr induces a nonmonotonic conductivity−defect stoichiometry relationship that can be rationalized based on cooperative interactions. Together, these results establish site-selective aliovalent alloying of LaOCl as an effective route to halide-ion solid electrolytes and provide broadly generalizable design principles for site-selective modification to induce vacancy formation and lattice softening to engender facile anion transport

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Few-Body Bound States and Resonances in Finite Volume

Since the pioneering work of Lüscher in the 1980s it is well known that considering quantum systems in finite volume, specifically, finite periodic boxes, can be used as a powerful computational tool to extract physical observables. While this formalism has been worked out in great detail in the two-body sector, much effort is currently being invested into deriving analogous relations for systems with more constituents. This work is relevant not only for nuclear physics, where lattice methods are now able to calculate few- and many-nucleon states, but also for other fields such as simulations of cold atoms. This article discusses recent progress regarding the extraction of few-body bound-state and resonance properties from finite-volume calculations of systems with an arbitrary number of constituents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Static adhesion hysteresis in elastic structures

Adhesive interactions between elastic structures such as graphene sheets, carbon nanotubes, and microtubules have been shown to exhibit hysteresis due to irrecoverable energy loss associated with bond breakage, even in static (rate-independent) experiments. To understand this phenomenon, we start with a minimal theory for the peeling of a thin sheet from a substrate, coupling the local event of bond breaking to the nonlocal elastic relaxation of the sheet and show that this can drive static adhesion hysteresis over a bonding/debonding cycle. Using this model we quantify hysteresis in terms of the adhesion and elasticity parameters of the system. We find that this allows us to derive a scaling relation that preserves hysteresis at different levels of granularity while resolving a seeming paradox of lattice trapping in the continuum limit of a discrete fracture process. Finally, to verify our theory, we use new experiments to demonstrate and measure adhesion hysteresis in bundled microtubules.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Electronic structure and topology across T c in the magnetic Weyl semimetal Co 3 Sn 2 S 2

Co 3 Sn 2 S 2 is a magnetic Weyl semimetal, in which ferromagnetic ordering at 177 K is predicted to stabilize Weyl points. We perform temperature and spatial dependent angle--resolved photoemission spectroscopy measurements through the Curie temperature (T c ), which show large band shifts and renormalization concomitant with the onset of magnetism. We argue that Co 3 Sn 2 S 2 evolves from a Mott ferromagnet below T c to a correlated metallic state above T c . To understand the magnetism, we derive a tight-binding model of Co-3d x 2 -y 2 orbitals on the kagome lattice. At the filling obtained by first-principles calculations, this model reproduces the ferromagnetic ground state, and results in the reduction of Coulomb interactions due to cluster effects. Using a disordered local moment simulation, we show how this reduced Hubbard U leads to a collapse of the bands across the magnetic transition, resulting in a correlated state which carries associated characteristic photoemission signatures that are distinct from those of a simple lifting of exchange splitting. Finally, the behavior of topology across T c is discussed in the context of this description of the magnetism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over the Brillouin zone in band structure calculations, e.g. trapezoidal or Monkhorst-Pack, are not accurate enough for two-electron integrals. This is because their integrands contain multiple singularities over the double integration of the Brillouin zone, which with simple integration methods lead to very inaccurate results. A common approach to this problem has been to replace the Coulomb interaction with a screened Coulomb interaction that removes singularities from the integrands in the two-electron integrals, albeit at the inelegance of having to introduce a screening factor which must precomputed or guessed. Instead of introducing screened Coulomb interactions in an ad hoc way, the method developed in this work derives an effective screened potential using a Filon-like integration approach that is based only on the lattice parameters. This approach overcomes the limitations of traditionally defined screened Coulomb interactions for calculating two-electron integrals, and makes chemistry many-body calculations tractable in periodic boundary conditions. This method has been applied to several systems for which conventional DFT methods do not work well, including the reaction pathways for the addition of H 2 to phenol and Au$^{–}_{20}$ nanoparticle, and the electron transfer of a charge trapped state in the Fe(II) containing mica, annite.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Field Theories for type-II fractons

We derive an effective field theory for a type-II fracton starting from the Haah code on the lattice. The effective topological theory is not given exclusively in terms of an action; it must be supplemented with a condition that selects physical states. Without the constraint, the action only describes a type-I fracton. The constraint emerges from a condition that cube operators multiply to the identity, and it cannot be consistently implemented in the continuum theory at the operator level, but only in a weaker form, in terms of matrix elements of physical states. Informed by these studies and starting from the opposite end, i.e., the continuum, we discuss a Chern-Simons-like theory that does not need a constraint or projector, and yet has no mobile excitations. Whether this continuum theory admits a lattice counterpart remains unanswered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Ultrafast Suppression of the Ferroelectric Instability in KTaO 3

We use an x-ray free-electron laser to study the lattice dynamics following photoexcitation with ultrafast near-UV light (wavelength 266 nm, 50 fs pulse duration) of the incipient ferroelectric potassium tantalate, KT a O 3 . By probing the lattice dynamics corresponding to multiple Brillouin zones through the x-ray diffuse scattering with pulses from the Linac Coherent Light Source (LCLS) (wavelength 1.3 Å and < 10 fs pulse duration), we observe changes in the diffuse intensity associated with a hardening of the transverse acoustic phonon branches along Γ to X and Γ to M. Using force constants from density functional theory, we fit the quasiequilibrium intensity and obtain the instantaneous lattice temperature and density of photoexcited charge carriers. Additionally, the density functional theory calculations demonstrate that photoexcitation transfers charge from oxygen 2p derived π-bonding orbitals to Ta 5d derived antibonding orbitals, further suppressing the ferroelectric instability and increasing the stability of the cubic, paraelectric structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Improved information criteria for Bayesian model averaging in lattice field theory

Bayesian model averaging is a practical method for dealing with uncertainty due to model specification. Use of this technique requires the estimation of model probability weights. Here, we revisit the derivation of estimators for these model weights. Use of the Kullback-Leibler divergence as a starting point leads naturally to a number of alternative information criteria suitable for Bayesian model weight estimation. We explore three such criteria, known to the statistics literature before, in detail: a Bayesian analog of the Akaike information criterion which we call the BAIC, the Bayesian predictive information criterion, and the posterior predictive information criterion (PPIC). We compare the use of these information criteria in numerical analysis problems common in lattice field theory calculations. We find that the PPIC has the most appealing theoretical properties and can give the best performance in terms of model-averaging uncertainty, particularly in the presence of noisy data, while the BAIC is a simple and reliable alternative.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Skyrmion-like Spin Textures Emerging in the Material Derived from Structural Frustration

Magnetic materials with complex spin textures present both fundamental and practical appeal. The complex patterns of magnetic moments emerging on underlying crystal lattices hold potential for robust information storage and processing, including the promise of topological quantum computing. The scope of materials that host such patterns, however, remains rather limited. Here, in this study, we report a discovery of a complex spin texture in a noncentrosymmetric material that emerges from the structural frustration at the boundary between centrosymmetric parent structures MnCoGe (the hexagonal Ni 2 In or the orthorhombic TiNiSi structure type) and MnCoAs (the TiNiSi structure type). Our findings demonstrate that such structural frustration provides a powerful handle for identifying compositional spaces where complex magnetic behavior and associated nontrivial magnetic structures are likely to emerge. Thus, the new phase MnCoGe 1/3 As 2/3 exhibits a modulated cycloidal antiferromagnetic arrangement of electron spins on a noncentrosymmetric lattice (of the hexagonal ZrNiAl type) that materializes in the space between centrosymmetric collinear ferromagnets. This work provides a pathway for discovering novel materials with exotic spin textures for next-generation spintronics and quantum technologies.

Wang, YiXu [Florida State University, Tallahassee,↗
DOE OSTI2021

Spin-lattice model for cubic crystals

In this work, we present a methodology based on the Néel model to build a classical spin-lattice Hamiltonian for cubic crystals capable of describing magnetic properties induced by the spin-orbit coupling like magnetocrystalline anisotropy and anisotropic magnetostriction, as well as exchange magnetostriction. Taking advantage of the analytical solutions of the Néel model, we derive theoretical expressions for the parametrization of the exchange integrals and Néel dipole and quadrupole terms that link them to the magnetic properties of the material. This approach allows us to build accurate spin-lattice models with the desired magnetoelastic properties. We also explore a possible way to model the volume dependence of magnetic moment based on the Landau energy. This feature allows us to consider the effects of hydrostatic pressure on the saturation magnetization. We apply this method to develop a spin-lattice model for BCC Fe and FCC Ni, and we show that it accurately reproduces the experimental elastic tensor, magnetocrystalline anisotropy under pressure, anisotropic magnetostrictive coefficients, volume magnetostriction, and saturation magnetization under pressure at zero temperature. This work could constitute a step towards large-scale modeling of magnetoelastic phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Machine learning assisted derivation of minimal low-energy models for metallic magnets

Abstract We consider the problem of extracting a low-energy spin Hamiltonian from a triangular Kondo Lattice Model (KLM). The non-analytic dependence of the effective spin-spin interactions on the Kondo exchange excludes the use of perturbation theory beyond the second order. We then introduce a Machine Learning (ML) assisted protocol to extract effective two- and four-spin interactions. The resulting spin model reproduces the phase diagram of the original KLM as a function of magnetic field and single-ion anisotropy and reveals the effective four-spin interactions that stabilize the field-induced skyrmion crystal phase. Moreover, this model enables the computation of static and dynamical properties with a much lower numerical cost relative to the original KLM. A comparison of the dynamical spin structure factor in the fully polarized phase computed with both models reveals a good agreement for the magnon dispersion even though this information was not included in the training data set.

Sharma, Vikram (ORCID:0000000189105519)↗
DOE OSTI2025

What is the Quark-Gluon Plasma made of?

This article surveys our present understanding of the internal structure of the fully developed quark-gluon plasma at temperatures outside the crossover region. The theoretical part of the review covers perturbative and nonperturbative approaches to quark-gluon plasma structure, in particular, hard-thermal loop effective theory, lattice QCD and the functional renormalization group. The phenomenological part of the review scrutinizes the information that has been derived from bulk observables and hard probes in relativistic heavy ion collisions in terms of how it informs our knowledge about the structure of the quark-gluon plasma. The final section lists possible avenues for future progress.

FOS: Physical sciences↗
DOE OSTI2022

Linear source method of characteristics in HELIOS2

The Studsvik Scandpower code HELIOS2 is a fast lattice transport code that has gained wide use for reactor fuel cycle analysis in commercial, regulatory, and research environments. It contains two transport solvers - Collision Probabilities (CP) and Method of Characteristics (MoC) - with a general geometry ability and generalized depletion for a variety of fuel types, experimental facilities, and isotope production applications. The HELIOS2 lattice code has been extended with the development of a linear source MoC option. The linear source equations are derived within the scope of the HELIOS2 general geometry and non-cyclic ray tracing. The implementation was tested for fine and coarse spatial mesh models of the 2D C5G7 MOX computational benchmark, which provides a pure and extreme test of a transport solver. The linear source yields at least comparable accuracy with reduced computational resource requirements relative to the flat-source approximation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Expanded Analogs of Three-Dimensional Lead-Halide Hybrid Perovskites

Replacing the Pb-X octahedral building unit of A I PbX 3 perovskites (X=halide) with a pair of edge-sharing Pb-X octahedra affords the expanded perovskite analogs: A II Pb 2 X 6 . We report seven members of this new family of materials. In 3D hybrid perovskites, orbitals from the organic molecules do not participate in the band edges. In contrast, the more spacious inorganic sublattice of the expanded analogs accommodates larger pyrazinium-based cations with low-lying π* orbitals that form the conduction band, substantially decreasing the band gap of the expanded lattice. The molecular nature of the conduction band allows us to electronically dope the materials by reducing the organic molecules. By synthesizing derivatives with AII=pyridinium and ammonium, we can isolate the contributions of the pyrazinium-based orbitals in the band gap transition of A II Pb 2 X 6 . The organic-molecule-based conduction band and the inorganic-ion-based valence band provide an unusual electronic platform with localized states for electrons and more disperse bands for holes upon optical or thermal excitation.

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

Ether of Orbifolds

The orbifold lattice has been proposed as a route to practical quantum simulation of Yang--Mills theory, with claims of exponential speedup over all known approaches. Through analytical derivations, Monte Carlo simulation, and explicit circuit construction, we identify compounding costs entirely absent in Kogut--Susskind formulations: a mass-dependent Trotter overhead that scales as $m^4$, non-singlet contamination that grows as $m^2$ and worsens with penalty terms, and a mandatory mass extrapolation. Monte Carlo simulations of SU(3) establish a universal scaling: the continuum limit forces $m^2 \propto 1/a$, binding the Trotter step to the lattice spacing through a cost unique to orbifolds. For a fiducial $10^3$ calculation, the orbifold is $10^4$--$10^{10}$ times more expensive than every published alternative. These results indicate that the claimed computational advantages do not at present survive quantitative scrutiny.

Lamm, Henry [Fermilab] (ORCID:0000000330330791)↗
DOE OSTI2021

Vibrational properties and thermal transport in quaternary chalcogenides: The case of Te-based compositions

Vibrational thermal properties of CuZn 2 InTe 4 , AgZn 2 InTe 4 , and Cu 2 CdSnTe 4 , derived from binary II-VI zinc-blendes, are reported based on first-principles calculations. While the chalcogenide atoms in these materials have the same lattice positions, the cation atom arrangements vary, resulting in different crystal symmetries and subsequent properties. The compositional differences have important effects on the vibrational thermal characteristics of the studied materials, which demonstrate that low-frequency optical phonons hybridize with acoustic phonons and lead to enhanced phonon-phonon scattering and low lattice thermal conductivities. The phonon density of states, mode Grüneisen parameters, and phonon scattering rates are also calculated, enabling deeper insight into the microscopic thermal conduction processes in these materials. Compositional variations drive differences among the three materials considered here; nonetheless, their structural similarities and generally low thermal conductivities (0.5–4 W/m K at room temperature) suggest that other similar II-VI zinc-blende derived materials will also exhibit similarly low values, as also corroborated by experimental data. Finally, this, combined with the versatility in designing a variety of motifs on the overall structure, makes quaternary chalcogenides interesting for thermal management and energy conversion applications that require low thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Polarized gluon pseudodistributions at short distances

We formulate the basic points of the pseudo-PDF approach to the lattice calculation of polarized gluon PDFs. We present the results of our calculations of the one-loop corrections for the bilocal G μα (z)G~ λβ (0) correlator of gluonic fields. Expressions are given for a general situation when all four indices are arbitrary, and also for specific combinations of indices corresponding to three matrix elements that contain the twist-2 invariant amplitude related to the polarized PDF. We study the evolution properties of these matrix elements, and derive matching relations between Euclidean and light-cone Ioffe-time distributions. These relations are necessary for extraction of the polarized gluon distributions from the lattice data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗