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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A hybrid Monte Carlo study of bond-stretching electron–phonon interactions and charge order in BaBiO3

Abstract The relationship between electron–phonon ( e -ph) interactions and charge-density-wave (CDW) order in the bismuthate family of high-temperature superconductors remains unresolved. We address this question using nonperturbative hybrid Monte Carlo calculations for the parent compound BaBiO 3 . Our model includes the Bi 6 s and O 2 p σ orbitals and coupling to the Bi-O bond-stretching branch of optical phonons via modulations of the Bi-O hopping integral. We simulate three-dimensional clusters of up to 4000 orbitals, with input model parameters taken from ab initio electronic structure calculations and a phonon energy ℏΩ 0 = 60 meV. Our results demonstrate that the coupling to the bond-stretching modes is sufficient to reproduce the CDW transition in this system, despite a relatively small dimensionless coupling. We also find that the transition deviates from the weak-coupling Peierls’ picture. This work demonstrates that off-diagonal e -ph interactions in orbital space are vital in establishing the bismuthate phase diagram.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Nodal superconductivity in miassite Rh 17 S 15

Solid state chemistry has produced a plethora of materials with properties not found in nature. For example, high-temperature superconductivity in cuprates is drastically different from the superconductivity of naturally occurring metals and alloys and is frequently referred to as unconventional. Unconventional superconductivity is also found in other synthetic compounds, such as iron-based and heavy-fermion superconductors. Here, we report compelling evidence of unconventional nodal superconductivity in synthetic samples of Rh 17 S 15 (T c = 5.4 K), which is also found in nature as the mineral miassite. We investigated the temperature-dependent variation of the London penetration depth Δλ(T) and the disorder evolution of the critical superconducting temperature T c and the upper critical field H c2 (T) in single crystalline Rh 17 S 15 . We found a T - linear temperature variation of Δλ(T) below 0.3T c , which is consistent with the presence of nodal lines in the superconducting gap of Rh 17 S 15 . The nodal character of the superconducting state is supported by the observed suppression of T c and H c2 (T) in samples with a controlled level of non-magnetic disorder introduced by 2.5 MeV electron irradiation. We propose a nodal sign-changing superconducting gap in the A 1g irreducible representation, which preserves the cubic symmetry of the crystal and is in excellent agreement with the derived superfluid density. To the best of our knowledge, this establishes miassite as the only mineral known so far that reveals unconventional superconductivity in its clean synthetic form, though it is unlikely that it is present in natural crystals because of unavoidable impurities that quickly destroy nodal superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

In-plane uniaxial pressure-induced out-of-plane antiferromagnetic moment and critical fluctuations in BaFe 2 As 2

A small in-plane external uniaxial pressure has been widely used as an effective method to acquire single domain iron pnictide BaFe 2 As 2 , which exhibits twin-domains without uniaxial strain below the tetragonal-to-orthorhombic structural (nematic) transition temperature T s . Although it is generally assumed that such a pressure will not affect the intrinsic electronic/magnetic properties of the system, it is known to enhance the antiferromagnetic (AF) ordering temperature T N ( < T s ) and create in-plane resistivity anisotropy above T s . Here we use neutron polarization analysis to show that such a strain on BaFe 2 As 2 also induces a static or quasi-static out-of-plane ( c -axis) AF order and its associated critical spin fluctuations near T N / T s . Therefore, uniaxial pressure necessary to detwin single crystals of BaFe 2 As 2 actually rotates the easy axis of the collinear AF order near T N / T s , and such effects due to spin-orbit coupling must be taken into account to unveil the intrinsic electronic/magnetic properties of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Lithium's low-temperature phase transitions: Insights into quantum lattice dynamics and superconductivity

The large lattice dynamics of lithium, driven by its low atomic mass, results in energetically similar structures and significant isotope effects under pressure, posing challenges to current theoretical models. Above 20 GPa and at low temperatures, lithium's electronic properties deviate from simple metallic behavior, with superconductivity emerging in a complex, pressure-dependent manner, alongside an unusual isotope effect. The structural phases of 7 Li reported under these conditions are inconsistent across studies, and the structures of 6 Li remain unexamined. These gaps limit our understanding of the effects of pressure on lithium's electronic properties and the role of quantum lattice effects on its structural behavior under pressure. Here, we integrate experimental and theoretical approaches to investigate the low-temperature structural phase boundaries in lithium isotopes. We map the structural phase diagram of 7 Li from 5 to 55 GPa and 15–75 K, identifying the sequence fcc → ℎ⁡R⁢1 → cI16. A pronounced isotope effect is observed, with 6 Li shifting the fcc → ℎ⁡R⁢1 phase boundary to lower pressures at 15 K. Density functional theory calculations further clarify how these structural changes affect superconducting properties, particularly emphasizing the role of the fcc → ℎ⁡R⁢1 transition in lithium's superconductivity. Furthermore, our findings offer insights into the unique behavior of lithium isotopes under pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Challenges and transformative opportunities in superconductor vortex physics

In superconductors, the motion of vortices introduces unwanted dissipation that is disruptive to applications. Fortunately, material defects can immobilize vortices, acting as vortex pinning centers, which engenders dramatic improvements in superconductor material properties and device operation. This has motivated decades of research into developing methods of tailoring the disorder landscape in superconductors to increase the strength of vortex pinning. Yet, efficacious materials engineering still eludes us. The electromagnetic properties of real (disordered) superconducting materials cannot yet be reliably predicted, such that designing superconductors for applications remains a largely inefficient process of trial and error. This is ultimately due to large gaps in our knowledge of vortex dynamics: the field is challenged by the extremely complex interplay between vortex elasticity, vortex-vortex interactions, and material disorder. Here, we review obstacles and recent successes in understanding and controlling vortex dynamics in superconducting materials and devices. We further identify major open questions and discuss opportunities for transformative research in the field. This includes improving our understanding of vortex creep, determining and reaching the ceiling for the critical current, advanced microscopy to garner accurate structure-property relationships, frontiers in predictive simulations and the benefits of artificial intelligence, as well as controlling and exploiting vortices in quantum information applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Magnetic excitations in strained infinite-layer nickelate PrNiO 2 films

Strongly correlated materials respond sensitively to external perturbations such as strain, pressure, and doping. In the recently discovered superconducting infinite-layer nickelates, the superconducting transition temperature can be enhanced via only ~ 1% compressive strain-tuning with the root of such enhancement still being elusive. Using resonant inelastic x-ray scattering (RIXS), we investigate the magnetic excitations in infinite-layer PrNiO 2 thin films grown on two different substrates, namely SrTiO 3 (STO) and (LaAlO 3 ) 0.3 (Sr 2 TaAlO 6 ) 0.7 (LSAT) enforcing different strain on the nickelates films. The magnon bandwidth of PrNiO 2 shows only marginal response to strain-tuning, in sharp contrast to the enhancement of the superconducting transition temperature T c in the doped superconducting samples. These results suggest the bandwidth of spin excitations of the parent compounds is similar under strain while T c in the doped ones is not, and thus provide important empirics for the understanding of superconductivity in infinite-layer nickelates.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A proposal for reconciling diverse experiments on the superconducting state in Sr 2 RuO 4

A variety of precise experiments have been carried out to establish the character of the superconducting state in Sr 2 RuO 4 . Many of these appear to imply contradictory conclusions concerning the symmetries of this state. Here we propose that these results can be reconciled if we assume that there is a near-degeneracy between a \({d}_{{x}^{2}-{y}^{2}}\) (B 1g in group theory nomenclature) and a \({g}_{xy({x}^{2}-{y}^{2})}\) (A 2g ) superconducting state. From a weak-coupling perspective, such an accidental degeneracy can occur at a point at which a balance between the on-site and nearest-neighbor repulsions triggers a d-wave to g-wave transition.

36 MATERIALS SCIENCE↗
DOE OSTI2022

MULTI-TECHNIQUE CHARACTERIZATION OF SUPERCONDUCTING MATERIALS FOR PARTICLE ACCELERATOR APPLICATIONS

We investigated the performance limitations of superconducting radio-frequency (SRF) cavities and materials using multiple experimental techniques. In particular, this study focuses on understanding the surface properties of nitrogen-doped Nb cavities and super?conducting thin films with higher Tc such as Nb3Sn. The main goal of this work is to use different techniques to better understand each aspect of the complex loss mechanism in superconductors to further improve the already highly efficient SRF cavities. Nitrogen doping applied to a Nb SRF cavity significantly improves the quality factor Q0 compared to a conventional Nb cavity, at an expense of reduced maximum accelerating gradient. The early quench mechanism was analyzed by using temperature maps before and during the quenching. The temperature maps revealed insignificant heating before the quench, and we concluded that nitrogen doping reduces critical magnetic fields in local regions, leading to premature quenching. To understand the origin of the increasing Q0 with the rf field, the density of states (DOS) of cold spots from nitrogen-doped and standard cavities were measured and analyzed using scanning tunneling microscopy. The results suggested that nitrogen doping reduces the spatial inhomogeneity of superconducting properties and shrinks the metallic suboxide layers, which tunes the DOS in such a way as to produce the field-induced reduction in the surface resistance. To characterize SRF thin films, an experimental setup for measuring a coplanar waveguide (CPW) resonator was developed and tested. A surface impedance measurement of the Nb film showed good agreement with the BCS calculation. The preliminary results from measurements of Nb3Sn and NbTiN films are also presented here. The nonlinear Meissner effect was investigated in Nb3Sn film CPW resonators by mea?suring the resonant frequency as a function of a parallel magnetic field. Contrary to a conventional quadratic dependence of the penetration depth ?(B) on the applied magnetic field B, as expected in s-wave superconductors, nearly a linear increase of ?(B) with B was observed. It was concluded that this behavior of ?(B) is due to weakly linked grain bound?aries on the polycrystalline Nb3Sn films, which can mimic the NLME expected in a clean d-wave superconductor.

Makita, Junki↗
DOE OSTI2021

Charge density waves in cuprate superconductors beyond the critical doping

The unconventional normal-state properties of the cuprates are often discussed in terms of emergent electronic order that onsets below a putative critical doping of x c ≈ 0.19. Charge density wave (CDW) correlations represent one such order; however, experimental evidence for such order generally spans a limited range of doping that falls short of the critical value x c , leading to questions regarding its essential relevance. Here, we use X-ray diffraction to demonstrate that CDW correlations in La 2–x Sr x CuO 4 persist up to a doping of at least x = 0.21. The correlations show strong changes through the superconducting transition, but no obvious discontinuity through x c ≈ 0.19, despite changes in Fermi surface topology and electronic transport at this doping. These results demonstrate the interaction between CDWs and superconductivity even in overdoped cuprates and prompt a reconsideration of the role of CDW correlations in the high-temperature cuprate phase diagram.

36 MATERIALS SCIENCE↗
DOE OSTI2022

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermodynamic evidence for a two-component superconducting order parameter in Sr 2 RuO 4

Sr 2 RuO 4 has stood as the leading candidate for a spin-triplet superconductor for 26 years. However, recent NMR experiments have cast doubt on this candidacy and it is difficult to find a theory of superconductivity that is consistent with all experiments. Here, the order parameter symmetry for this material therefore remains an open question. Symmetry-based experiments are needed that can rule out broad classes of possible superconducting order parameters. Here, we use resonant ultrasound spectroscopy to measure the entire symmetry-resolved elastic tensor of Sr 2 RuO 4 through the superconducting transition. We observe a thermodynamic discontinuity in the shear elastic modulus c 66 , which implies that the superconducting order parameter has two components. A two-component p-wave order parameter, such as p x + ip y , naturally satisfies this requirement. As this order parameter appears to have been precluded by recent NMR experiments, we suggest that two other two-component order parameters, namely {d xz ,d yz } and {d x 2 –y 2 ,g xy (x 2 –y 2 ) }, are now the prime candidates for the order parameter of Sr 2 RuO 4 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Incommensurate charge-stripe correlations in the kagome superconductor CsV 3 Sb 5–x Sn x

The class of AV 3 Sb 5 (A=K, Rb, Cs) kagome metals hosts unconventional charge density wave states seemingly intertwined with their low temperature superconducting phases. The nature of the coupling between these two states and the potential presence of nearby, competing charge instabilities however remain open questions. This phenomenology is strikingly highlighted by the formation of two ‘domes’ in the superconducting transition temperature upon hole-doping CsV 3 Sb 5 . Here we track the evolution of charge correlations upon the suppression of long-range charge density wave order in the first dome and into the second of the hole-doped kagome superconductor CsV 3 Sb 5–x Sn x . Initially, hole-doping drives interlayer charge correlations to become short-ranged with their periodicity diminished along the interlayer direction. Beyond the peak of the first superconducting dome, the parent charge density wave state vanishes and incommensurate, quasi-1D charge correlations are stabilized in its place. These competing, unidirectional charge correlations demonstrate an inherent electronic rotational symmetry breaking in CsV 3 Sb 5 , and reveal a complex landscape of charge correlations within its electronic phase diagram. Our data suggest an inherent 2k ƒ charge instability and competing charge orders in the AV 3 Sb 5 class of kagome superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Absence of 3$a_0$ charge density wave order in the infinite-layer nickelate NdNiO 2

A hallmark of many unconventional superconductors is the presence of many-body interactions that give rise to broken-symmetry states intertwined with superconductivity. Recent resonant soft X-ray scattering experiments report commensurate 3a0 charge density wave order in infinite-layer nickelates, which has important implications regarding the universal interplay between charge order and superconductivity in both cuprates and nickelates. Here we present X-ray scattering and spectroscopy measurements on a series of NdNiO 2+x samples, which reveal that the signatures of charge density wave order are absent in fully reduced, single-phase NdNiO 2 . The 3a 0 superlattice peak instead originates from a partially reduced impurity phase where excess apical oxygens form ordered rows with three-unit-cell periodicity. The absence of any observable charge density wave order in NdNiO 2 highlights a crucial difference between the phase diagrams of cuprate and nickelate superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Momentum space AC Josephson effect and intervalley coherence in multilayer graphene

Electron transport driven by the phase coherence and interference of quantum many-body wavefunctions is a fascinating phenomenon with potential technological significance. Superconductivity, for example, enables dissipationless transport through macroscopic phase twisting, while charge-density waves show broadband noise and AC-DC interference once their phase is depinned. We identify an analogous phase-coherent dynamics in the intervalley-coherent (IVC) state frequently observed in rhombohedral multilayer graphene. We show that a static magnetic field drives an oscillating intervalley current, which produces an oscillating orbital magnetization and thereby a detectable AC Hall response. This mechanism is similar to the Josephson effect observed in superconductors but now happening in momentum space. In this analogy, the static magnetic field acts as the DC voltage, while the oscillating intervalley current is the AC Josephson current. We provide microscopic calculations of all the phase-number free-energy parameters in rhombohedral trilayer graphene, establishing this effect as an experimental signature of IVC order.

electronic properties and materials↗
DOE OSTI2021

Magnetic and f-electron effects in LaNiO2 and NdNiO2 nickelates with cuprate-like $$3{d}_{{x}^{2}-{y}^{2}}$$ band

Recent discovery of superconductivity in the doped infinite-layer nickelates has renewed interest in understanding the nature of high-temperature superconductivity more generally. The low-energy electronic structure of the parent compound NdNiO 2 , the role of electronic correlations in driving superconductivity, and the possible relationship between the cuprates and the nickelates are still open questions. Here, by comparing LaNiO 2 and NdNiO 2 systematically within a parameter-free, all-electron first-principles density-functional theory framework, we reveal the role of Nd 4 f electrons in shaping the ground state of pristine NdNiO 2 . Strong similarities are found between the electronic structures of LaNiO 2 and NdNiO 2 , except for the effects of the 4 f electrons. Hybridization between the Nd 4 f and Ni 3 d orbitals is shown to significantly modify the Fermi surfaces of various magnetic states. In contrast, the competition between the magnetically ordered phases depends mainly on the gaps in the Ni \(3{d}_{{x}^{2}-{y}^{2}}\) band. Our estimated value of the on-site Hubbard U in the nickelates is similar to that in the cuprates, but the value of the Hund’s coupling J H is found to be sensitive to the Nd magnetic moment. In contrast with the cuprates, NdNiO 2 presents 3D magnetism with competing antiferromagnetic and (interlayer) ferromagnetic exchange, which may explain why the T c is lower in the nickelates.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Evolution of spin excitations from bulk to monolayer FeSe

Abstract In ultrathin films of FeSe grown on SrTiO 3 (FeSe/STO), the superconducting transition temperature T c is increased by almost an order of magnitude, raising questions on the pairing mechanism. As in other superconductors, antiferromagnetic spin fluctuations have been proposed to mediate SC making it essential to study the evolution of the spin dynamics of FeSe from the bulk to the ultrathin limit. Here, we investigate the spin excitations in bulk and monolayer FeSe/STO using resonant inelastic x-ray scattering (RIXS) and quantum Monte Carlo (QMC) calculations. Despite the absence of long-range magnetic order, bulk FeSe displays dispersive magnetic excitations reminiscent of other Fe-pnictides. Conversely, the spin excitations in FeSe/STO are gapped, dispersionless, and significantly hardened relative to its bulk counterpart. By comparing our RIXS results with simulations of a bilayer Hubbard model, we connect the evolution of the spin excitations to the Fermiology of the two systems revealing a remarkable reconfiguration of spin excitations in FeSe/STO, essential to understand the role of spin fluctuations in the pairing mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uniaxial strain tuning of charge modulation and singularity in a kagome superconductor

Tunable quantum materials hold great potential for applications. Of special interest are materials in which small lattice strain induces giant electronic responses. The kagome compounds AV 3 Sb 5 (A = K, Rb, Cs) provide a testbed for electronic tunable states. In this study, through angle-resolved photo- emission spectroscopy, we provide comprehensive spectroscopic measure- ments of the electronic responses induced by compressive and tensile strains on the charge-density-wave (CDW) and van Hove singularity (VHS) in CsV 3 Sb 5 . We observe a tripling of the CDW gap magnitudes with ~ 1% strain. Simulta- neously, changes of both energy and mass of the VHS are observed. Combined, this reveals an anticorrelation between the unconventional CDW order para- meter and the mass of the VHS, and highlight the role of the latter in the superconducting pairing. The substantial electronic responses uncover a rich strain tunability of the versatile kagome system in studying quantum inter- plays under lattice variations.

electronic properties and materials↗
DOE OSTI2025

Spin correlations in the nematic quantum disordered state of FeSe

The quantum-disordered state in FeSe, intertwined with superconductivity and nematicity, has been a research focus in iron-based superconductors. However, the intrinsic spin excitations across the entire Brillouin zone in detwinned FeSe, crucial for understanding its magnetism and superconductivity, have remained unresolved. Using inelastic neutron scattering, we reveal that stripe spin excitations (Q = (1, 0)/(0, 1)) exhibit the C 2 symmetry, while Néel spin excitations (Q = (1, 1)) retain C 4 symmetry within the nematic state. Temperature-dependent differences between Q = (1, 0) and (0, 1) spin excitations above the structural transition unambiguously reveals the nematic quantum disordered state. Comparison with NaFeAs suggests the Néel excitations originate from enhanced 3d xy orbital correlations. Modeling the stripe dispersions using a J 1 -K-J 2 Heisenberg Hamiltonian, we establish a spin-interaction phase diagram, positioning FeSe near a crossover regime between the antiferroquadrupolar, Néel, and stripe orders. Our results provide key insights into the microscopic spin interactions and their role in the intertwined orders in iron-based superconductors.

Electronic properties and materials↗