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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 OSTI2024

Random-exchange Heisenberg behavior in the electron-doped quasi-one-dimensional spin-1 chain compound AgVP 2 ⁢S 6

Recent theoretical work suggests that a pair-density wave superconducting state can be realized by doping a one-dimensional spin-1 chain. Here, we report the physical properties of single crystals of Mg x Ag 1–x VP 2 S 6 [x = 0, x = 0.017(6), x = 0.067(8), and 0.098(11)] prepared by solid-state synthesis. Single-crystal x-ray-diffraction measurements confirm that Mg 2+ is substituting for Ag + to electron dope the V 3+ zigzag chains. Magnetization measurements reveal that electron doping breaks up the V 3+ chains, resulting in unpaired spins at the chain ends. The Mg x Ag 1–x VP 2 S 6 series is consistent with random-exchange Heisenberg antiferromagnetic chain behavior and can be well described by the exchange-coupled pair model at low temperatures. As a result, transport measurements show Mg x Ag 1–x VP 2 S 6 remains insulating in the range 0 ≤ x ≤ 0.098(11), with the band gap decreasing to ~ 0.2 eV at x = 0.098(11).

1-dimensional spin chains↗
DOE OSTI2020

Starting-point-independent quantum Monte Carlo calculations of iron oxide

Quantum Monte Carlo (QMC) methods are useful for studies of strongly correlated materials because they are many body in nature and use the physical Hamiltonian. Typical calculations assume as a starting point a wave function constructed from single-particle orbitals obtained from one-body methods, e.g., density functional theory. However, mean-field-derived wave functions can sometimes lead to systematic QMC biases if the mean-field result poorly describes the true ground state. In this study, we examine the accuracy and flexibility of QMC trial wave functions using variational and fixed-node diffusion QMC estimates of the total spin density and lattice distortion of antiferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. We found that for relatively simple wave functions the predicted lattice distortion was controlled by the choice of single-particle orbitals used to construct the wave function, rather than by subsequent wave function optimization techniques within QMC. By optimizing the orbitals with QMC, we then demonstrate starting-point independence of the trial wave function with respect to the method by which the orbitals were constructed by demonstrating convergence of the energy, spin density, and predicted lattice distortion for two qualitatively different sets of orbitals. The results suggest that orbital optimization is a promising method for accurate many-body calculations of strongly correlated condensed phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Intrinsic and doping-enhanced superconductivity in monolayer 1 H − TaS 2 : Critical role of charge ordering and spin-orbit coupling

The interplay of superconductivity with charge density wave (CDW) in metallic transition-metal dichalcogenides has been widely debated, and viable strategies manipulating these quantum states in the two-dimensional (2D) limit remain unclear. Using the ab initio anisotropic Migdal-Eliashberg theory, we successfully explain the superconductivity observed in monolayer 1H-TaS 2 by simultaneously determining its precise CDW structure and treating the marked modification of electron-phonon interaction and critical temperature T c by spin-orbit coupling effects. With this paradigm, we further show that electron doping weakens the CDW order leading to increased T c up to 11 K, along with a single-gap to two-gap superconductivity transition due to the suppression of the CDW gap. By contrast, a low hole doping barely affects the CDW but still yields a significantly enhanced superconducting order, implying their good coexistence. Combined with the synergistic behavior of CDW and superconductivity, which cooperate upon TaS 2 thickness reduction causing an unusual rise of T c , our results unravel diversified interactions between the two collective orders in ultrathin TaS 2 , being competition, coexistence or cooperation depending on external stimuli, which provide key clues for controlling correlated states in devices based on 2D CDW superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Robust d-Wave Superconductivity in the Square-Lattice t–J Model

Unravelling competing orders emergent in doped Mott insulators and their interplay with unconventional superconductivity is one of the major challenges in condensed matter physics. Here, to explore the possible superconducting state in a doped Mott insulator, we study the square-lattice t-J model with both the nearest-neighbor and next-nearest-neighbor electron hoppings and spin interactions. By using the state-of-the-art density matrix renormalization group calculation with imposing charge U(1) and spin SU(2) symmetries on the six-leg cylinders, we establish a quantum phase diagram including three phases: a stripe charge density wave phase, a superconducting phase without static charge order, and a superconducting phase coexistent with a weak charge stripe order. Crucially, we demonstrate that the superconducting phase has a power-law pairing correlation that decays much slower than the charge density and spin correlations, which is a quasi-1D descendant of the uniform d-wave superconductor in two dimensions. These findings reveal that enhanced charge and spin fluctuations with optimal doping is able to produce robust d-wave superconductivity in doped Mott insulators, providing a foundation for connecting theories of superconductivity to models of strongly correlated systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Flat band separation and robust spin Berry curvature in bilayer kagome metals

Kagome materials have emerged as a setting for emergent electronic phenomena that encompass different aspects of symmetry and topology. It is debated whether the XV 6 Sn 6 kagome family (where X is a rare-earth element), a recently discovered family of bilayer kagome metals, hosts a topologically non-trivial ground state resulting from the opening of spin–orbit coupling gaps. These states would carry a finite spin Berry curvature, and topological surface states. Here we investigate the spin and electronic structure of the XV 6 Sn 6 kagome family. We obtain evidence for a finite spin Berry curvature contribution at the centre of the Brillouin zone, where the nearly flat band detaches from the dispersing Dirac band because of spin–orbit coupling. In addition, the spin Berry curvature is further investigated in the charge density wave regime of ScV 6 Sn 6 and it is found to be robust against the onset of the temperature-driven ordered phase. Utilizing the sensitivity of angle-resolved photoemission spectroscopy to the spin and orbital angular momentum, our work unveils the spin Berry curvature of topological kagome metals and helps to define its spectroscopic fingerprint.

36 MATERIALS SCIENCE↗
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 OSTI2024

Absence of bulk charge density wave order in the normal state of UTe 2

A spatially modulated superconducting state, known as pair density wave (PDW), is a tantalizing state of matter with unique properties. Recent scanning tunneling microscopy (STM) studies revealed that spin-triplet superconductor UTe 2 hosts an unprecedented spin-triplet, multi-component PDW whose three wavevectors are indistinguishable from a preceding charge-density wave (CDW) order that survives to temperatures well above the superconducting critical temperature, T c . Whether the PDW is the mother or a subordinate order remains unsettled. Here, based on a systematic search for bulk charge order above T c using resonant elastic X-ray scattering (REXS), we show that the structure factor of charge order previously identified by STM is absent in the bulk within the sensitivity of REXS. Our results invite two scenarios: either the density-wave orders condense simultaneously at T c in the bulk, in which case PDW order is likely the mother phase, or the charge modulations are restricted to the surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Exploring Quantum Materials with Resonant Inelastic X-Ray Scattering

Understanding quantum materials—solids in which interactions among constituent electrons yield a great variety of novel emergent quantum phenomena—is a forefront challenge in modern condensed matter physics. This goal has driven the invention and refinement of several experimental methods, which can spectroscopically determine the elementary excitations and correlation functions that determine material properties. Here we focus on the future experimental and theoretical trends of resonant inelastic x-ray scattering (RIXS), which is a remarkably versatile and rapidly growing technique for probing different charge, lattice, spin, and orbital excitations in quantum materials. We provide a forward-looking introduction to RIXS and outline how this technique is poised to deepen our insight into the nature of quantum materials and of their emergent electronic phenomena. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Matter-wave stripe solitons induced by helicoidal spin–orbit coupling

Highlights: • Four kinds of exact stripe soliton solutions in Bose–Einstein condensates with helicoidal spin–orbit coupling (SOC) are represented. • The influence of helicoidal SOC on the structure of stripe solitons are described in detail. • The corresponding spin polarization is expressed on the Bloch sphere. • The formation mechanism of stripe solitons and the interaction properties of moving stripe solitons are discussed. We present the exact analytical solution of stripe solitons on different backgrounds in Bose–Einstein condensates with helicoidal spin–orbit coupling (SOC). They are divided into two categories, one is stationary stripe soliton on zero background or period-wave background, the other is moving stripe soliton on zero background or plane-wave background. The period of stripe is determined by both strength and frequency of helicoidal SOC, and the oscillation amplitude of stripe is adjustable in the case of fixed total density. The corresponding spin polarization is expressed on Bloch sphere. For stationary soliton, the spin density vector take values in three directions, which is different from the Rashba–Dresslhaus coupling scheme. The spin density vectors display more complicated spatial distribution for moving stripe solitons. Meanwhile, the formation mechanism of stripe soliton and the interaction properties of moving stripe solitons are discussed. Our work enhances the understanding of stripe solitons, and is helpful for the observation of stripe phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Topological Doping and Superconductivity in Cuprates: An Experimental Perspective

Hole doping into a correlated antiferromagnet leads to topological stripe correlations, involving charge stripes that separate antiferromagnetic spin stripes of opposite phases. The topological spin stripe order causes the spin degrees of freedom within the charge stripes to feel a geometric frustration with their environment. In the case of cuprates, where the charge stripes have the character of a hole-doped two-leg spin ladder, with corresponding pairing correlations, anti-phase Josephson coupling across the spin stripes can lead to a pair-density-wave order in which the broken translation symmetry of the superconducting wave function is accommodated by pairs with finite momentum. This scenario is now experimentally verified by recently reported measurements on La2−xBaxCuO4 with x=1/8. While pair-density-wave order is not common as a cuprate ground state, it provides a basis for understanding the uniform d-wave order that is more typical in superconducting cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Experimental evidence that zinc impurities pin pair-density-wave order in La 2-x Ba x CuO 4

Both Zn doping and c-axis magnetic fields have been observed to increase the spin stripe order in La 2-x Ba x CuO 4 with x close to 1/8. For x = 0.095, the applied magnetic field also causes superconducting layers to decouple, presumably by favoring pair-density-wave order that consequently frustrates interlayer Josephson coupling. Here we show that introducing 1% Zn also leads to an initial onset of two-dimensional (2D) superconductivity, followed by 3D superconductivity at lower temperatures, even in zero field. Overall, we infer that the Zn pins pair-density-wave order locally, establishing the generality of such behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Competing pair density wave and uniform 𝑑-wave superconductivity in phase-separated 214 cuprates at the 1/8 anomaly

Compelling evidence exists for electronic phase separation in cuprate high-𝑇𝑐 superconductors, emerging near 1/8 hole doping. At these dopings and low temperatures, intertwined charge and spin stripes coexist with more uniformly doped regions in the two-dimensional (2D) copper-oxide planes. Each region is capable of developing superconducting pairing, either as a pair density wave (PDW) within the stripes or as a uniform 𝑑-wave condensate (𝑑-SC) in the more homogeneous regions. Using neutron scattering on single crystals of La1.875−𝑦⁢Nd𝑦⁢Sr0.125⁢CuO4, we demonstrate that the onset temperatures for spin stripe order (𝑇𝑁) and superconductivity (𝑇𝑐) merge as the average ordered moment vanishes in LSCO (𝑦=0), whereas Nd doping stabilizes static stripe order and suppresses 𝑇𝑐. Because the spin stripes possess the same in-plane periodicity (8⁢𝑎) as the PDW and establish the framework within which the PDW resides, the stabilization of spin stripe order enhances PDW correlations. Thus, the competition between 𝑑-wave pairing in the uniform regions and PDW pairing in the stripe-ordered regions can be controlled by the Nd concentration in La1.875−𝑦⁢Nd𝑦⁢Sr0.125⁢CuO4, allowing the superconducting 𝑇𝑐 to vary by nearly an order of magnitude at a fixed 1/8-hole doping.

Aczel, Adam [ORNL] (ORCID:0000000319641943)↗
DOE OSTI2022

Incommensurate magnetic orders and topological Hall effect in the square-net centrosymmetric EuGa 2 Al 2 system

Neutron diffraction on the centrosymmetric square-net magnet EuGa 2 Al 2 reveals multiple incommensurate magnetic states (AFM1, 2, 3) in zero field. In applied field, a new magnetic phase (A) is identified from magnetization and transport measurements, bounded by two of the μ 0 H=0 incommensurate magnetic phases (AFM1, helical, and AFM3, cycloidal) with different moment orientations. Moreover, magnetotransport measurements indicate the presence of a topological Hall effect, with maximum values centered in the A phase. Together, these results render EuGa 2 Al 2 a material with noncoplanar or topological spin texture in applied field. X-ray diffraction reveals an out-of-plane (OOP) charge density wave (CDW) below T CDW ~50 K while the magnetic propagation vector lies in plane below T N =19.5 K. Together these data point to a new route to realizing in-plane noncollinear spin textures through an OOP CDW. In turn, these noncollinear spin textures may be unstable against the formation of topological spin textures in an applied field.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Symmetry Breaking and Ascending in the Magnetic Kagome Metal FeGe

Spontaneous symmetry breaking—the phenomenon in which an infinitesimal perturbation can cause the system to break the underlying symmetry—is a cornerstone concept in the understanding of interacting solid-state systems. In a typical series of temperature-driven phase transitions, higher-temperature phases are more symmetric due to the stabilizing effect of entropy that becomes dominant as the temperature is increased. However, the opposite is rare but possible when there are multiple degrees of freedom in the system. Here, we present such an example of a symmetry-ascending phenomenon upon cooling in a magnetic kagome metal FeGe by utilizing neutron Larmor diffraction and Raman spectroscopy. FeGe has a kagome lattice structure with simple A-type antiferromagnetic order below Néel temperature T N ≈ 400 K and a charge density wave (CDW) transition at T CDW ≈ 110 K , followed by a spin-canting transition at around 60 K. In the paramagnetic state at 460 K, we confirm that the crystal structure is indeed a hexagonal kagome lattice. On cooling to around T N , the crystal structure changes from hexagonal to monoclinic with in-plane lattice distortions on the order of 10 − 4 and the associated splitting of the double-degenerate phonon mode of the pristine kagome lattice. Upon further cooling to T CDW , the kagome lattice shows a small negative thermal expansion, and the crystal structure gradually becomes more symmetric upon further cooling. A tendency of increasing the crystalline symmetry upon cooling is unusual; it originates from an extremely weak structural instability that coexists and competes with the CDW and magnetic orders. These observations are against the expectations for a simple model with a single order parameter and hence can only be explained by a Landau free energy expansion that takes into account multiple lattice, charge, and spin degrees of freedom. Thus, the determination of the crystalline lattice symmetry as well as the unusual spin-lattice coupling is a first step towards understanding the rich electronic and magnetic properties of the system, and it sheds new light on intertwined orders where the lattice degree of freedom is no longer dominant. Published by the American Physical Society 2024

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Solvable 3D Kondo Lattice Exhibiting Pair Density Wave, Odd-Frequency Pairing, and Order Fractionalization

The Kondo lattice model plays a key role in our understanding of quantum materials, but a lack of small parameters has posed a long-standing problem. We present a 3 dimensional S= 1 2 Kondo lattice model describing a spin liquid within an electron sea. Strong correlations in the spin liquid are treated exactly, enabling a controlled analytical approach. Like a Peierls or BCS phase, a logarithmically divergent susceptibility leads to an instability into a new phase at arbitrarily small Kondo coupling. Our solution captures a plethora of emergent phenomena, including odd-frequency pairing, pair density wave formation and order fractionalization. The ground-state state is a pair density wave with a fractionalized charge e, S = 1/2 order parameter, formed between electrons and Majorana fermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Odd-Parity Magnetism Driven by Antiferromagnetic Exchange

Realizing odd-parity, time-reversal-preserving, nonrelativistic spin splitting is a central goal for spintronics applications. We propose a group-theory-based microscopic framework to induce odd-parity spin splitting from coplanar antiferromagnetic (AFM) states without spin-orbit coupling (SOC). We develop phenomenological models for 421 conventional period-doubling AFM systems in nonsymmorphic space groups and construct minimal microscopic models for 119 of these. We find that these AFM states can attain three possible competing ground states. These ground states all break symmetries in addition to those broken by the usual AFM order. Specifically, they give rise to either odd-parity spin-splitting, nematic order, or scalar odd-parity order related to multiferroicity. Our microscopic theories reveal that the odd-parity spin-splitting energy scale is generically large and further reveal that the scalar odd-parity order gives a nonzero Berry curvature dipole without SOC. We identify 67 materials in the Magndata database for which our theory applies. We provide density-functional theory (DFT) calculations on Fe-based materials that reveal an ℎ-wave spin splitting consistent with our symmetry arguments and apply our microscopic model to determine the nonrelativistic Edelstein response for CeNiAsO.

Antiferromagnets↗
DOE OSTI2022

Imaging gate-tunable Tomonaga–Luttinger liquids in 1H-MoSe 2 mirror twin boundaries

One-dimensional electron systems exhibit fundamentally different properties than higher-dimensional systems. For example, electron-electron interactions in one-dimensional electron systems have been predicted to induce Tomonaga-Luttinger liquid behaviour. Naturally occurring grain boundaries in single-layer transition metal dichalcogenides exhibit one-dimensional conducting channels that have been proposed to host Tomonaga-Luttinger liquids, but charge density wave physics has also been suggested to explain their behaviour. Clear identification of the electronic ground state of this system has been hampered by an inability to electrostatically gate such boundaries and tune their charge carrier concentration. Here we present a scanning tunnelling microscopy and spectroscopy study of gate-tunable mirror twin boundaries in single-layer 1H-MoSe 2 devices. Gating enables scanning tunnelling microscopy and spectroscopy for different mirror twin boundary electron densities, thus allowing precise characterization of electron-electron interaction effects. Visualization of the resulting mirror twin boundary electronic structure allows unambiguous identification of collective density wave excitations having two velocities, in quantitative agreement with the spin-charge separation predicted by finite-length Tomonaga-Luttinger liquid theory.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mechanical form factors and densities of nonrelativistic fermions

The hadron physics community has been actively debating the interpretation of so-called mechanical properties of hadrons. Nonrelativistic quantum-mechanical systems like the hydrogen atom have been appealed to in these debates as analogies. Since such appeals are likely to continue, it is important to have Galilei-covariant expressions for matrix elements of the energy-momentum tensor. In this work, I obtain Galilei-covariant breakdowns of such matrix elements into mechanical form factors, with a special focus on spin-half states. I additionally study the spatial densities associated with these form factors, using the pilot wave interpretation to guide their breakdown into contributions from internal structure and from quantum-mechanical effects such as wave packet dispersion. For completeness, I also obtain nonrelativistic Breit frame densities.

form factors↗