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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Cryogenic Considerations for Superconducting Magnet System Design for the Material Plasma Exposure eXperiment (MPEX)

The Material Plasma Exposure eXperiment (MPEX) has been proposed as a facility to address plasma material interaction knowledge gaps to qualify and develop materials and technologies that surround plasma environments for future fusion reactors. Utilizing different radio-frequency (rf) heating technologies, MPEX is a linear plasma device that will generate fusion reactor–like plasmas with energies and particle fluxes at the target materials with electron temperatures of 1 to 15 eV, electron densities of 10 20 to 10 21 m -3 , and ion fluxes greater than 10 24 m -2 s -1 . Starting with the MPEX requirements with respect to magnetic fields between 0.1 and 2.5 T and warm bores of either 0.65 m or 1.56 m, conceptual designs for a superconducting magnet system have been developed that utilize multiple NbTi windings distributed across seven cryostats to accommodate rf heating, water cooling, and vacuum systems needed for MPEX. While the cryogenic and magnet technologies relative to the field and space requirements are mature, the integration of these technologies across multiple cryostats presents several technical and logistical challenges. An analysis of the preferred refrigeration approach, modular recondensing liquid helium cryocoolers, was performed. Utilizing a design margin of a factor of two, this approach is feasible within the current design requirements for MPEX with some considerations related to its implementation within the thermal shields and the magnet subsystem geometries.

Duckworth, Robert↗
DOE OSTI2026

Superconductivity from the Slater mode: Application to KTaO 3 heterostructures

Superconductivity has been observed for the 2D electron gas (2DEG) at the interface of KTaO 3 with other oxides, with a transition temperature about an order of magnitude higher than its 3⁢𝑑 cousin SrTiO 3 . Here, the superconducting transition temperature is strongly dependent on the orientation of the interface. Motivated by this observation, we study pairing due to the exchange of the soft transverse optic phonon mode characteristic of quantum paraelectrics and use the resulting theory to comment on the nature of superconductivity of this 2DEG. We find (1) an orientation dependence consistent with experiment along with an anisotropic gap function, but (2) a BCS coupling constant that is smaller than needed and so must be augmented by contributions from other phonons to be consistent with the observed values of 𝑇 𝑐 .

Norman, M. R. [Argonne National Laboratory (ANL), ↗
DOE OSTI2021

Superconductivity of incoherent electrons in the Yukawa Sachdev-Ye-Kitaev model

We study a model of N fermions in a quantum dot, coupled to M bosons by a disorder-induced complex Yukawa coupling [Yukawa Sachdev-Ye-Kitaev (SYK) model], in order to explore the interplay between non-Fermi liquid and superconductivity in a strongly coupled, (quantum-)critical environment. We analyze the phase diagram of the model for an arbitrary complex interaction and arbitrary ratio of N/M, with special focus on the two regimes of non-Fermi-liquid behavior: an SYK-like behavior with a power-law frequency dependence of the fermionic self-energy and an impuritylike behavior with frequency independent self-energy. We show that the crossover between the two can be reached by varying either the strength of the fermion-boson coupling or the ratio M/N. We next argue that in both regimes the system is unstable to superconductivity if the strength of time-reversal-symmetry-breaking disorder is below a certain threshold. We show how the corresponding onset temperatures vary between the two regimes. We argue that the superconducting state is highly unconventional with an infinite set of minima of the condensation energy at T = 0, corresponding to topologically different gap functions. We discuss in detail similarities and differences between this model and the model of dispersion-full fermions tuned to a metallic quantum-critical point, with an effective singular dynamical interaction V(Ω) ∝ 1/|Ω| γ (the γ model).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Unconventional spectral signature of $T_c$ in a pure d -wave superconductor

We report in conventional superconductors, the phase transition into a zero-resistance and perfectly diamagnetic state is accompanied by a jump in the specific heat and the opening of a spectral gap. In the high-transition-temperature (high-T c ) cuprates, although the transport, magnetic and thermodynamic signatures of T c have been known since the 1980s, the spectroscopic singularity associated with the transition remains unknown. Here we resolve this long-standing puzzle with a high-precision angle-resolved photoemission spectroscopy (ARPES) study on overdoped (Bi,Pb) 2 Sr 2 CaCu 2 O 8+δ (Bi2212). We first probe the momentum-resolved electronic specific heat via spectroscopy and reproduce the specific heat peak at T c , completing the missing link for a holistic description of superconductivity. Then, by studying the full momentum, energy and temperature evolution of the spectra, we reveal that this thermodynamic anomaly arises from the singular growth of in-gap spectral intensity across T c . Furthermore, we observe that the temperature evolution of in-gap intensity is highly anisotropic in the momentum space, and the gap itself obeys both the d-wave functional form and particle–hole symmetry. These findings support the scenario that the superconducting transition is driven by phase fluctuations. They also serve as an anchor point for understanding the Fermi arc and pseudogap phenomena in underdoped cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Light-driven permanent transition from insulator to conductor

The transition from insulator to conductor can be realized in some materials but requires modification of both the arrangement of atoms and their electronic configurations. This is often achieved by doping. Here we reveal a different mechanism the lattice may adopt to induce such a transition. Experiments showed the surprising finding that limited exposure to subband-gap light caused a permanent transition from an insulator state to a conductor state in the insulating oxide Ga 2 O 3 , with a nine orders of magnitude increase in electronic conduction. Furthermore, annealing up to 400 °C did not suppress or decrease the induced conductivity. Photoexcitation by light-induced modification in the charge state of defects and subsequent lattice distortion around them was suggested to be the underlying mechanism behind this transition. Density functional theory calculations confirmed that modifying the charge state of defects leads to redistribution of the localized electrons and massive structural distortion in the surrounding lattice, causing large shifts in the density of states and introducing new states with shallower energy levels. Both experimental and theoretical results revealed the introduction of stable shallow energy levels, explaining the mechanism behind the transition from an insulator to a conductor state by light. We suggest that this mechanism may occur in other wide band-gap metal oxides leading to drastic modification in their electronic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Superconductivity at carrier density 10 17 cm – 3 in quasi-one-dimensional Li 0.9 Mo 6 O 17

Superconductivity is a fascinating phenomenon that involves an attractive interaction by which electrons are paired and can move without electrical resistance below a critical temperature T c . A paradigm for understanding superconductive pairing, the successful “BCS” theory, developed more than 65 years ago, is challenged by certain classes of materials for which parameters (e.g. the value of T c , the density of electrons, etc.) fall outside the range for which BCS theory is applicable. The study of such materials is important because new physics may be revealed and because superconductivity has many potential applications in sensing and electronics. Superconductivity at very low carrier density is a rare and fascinating phenomenon that is of considerable importance and interest in condensed matter physics. The conditions of high density of states and effective screening of Coulomb repulsion, both key ingredients of stable Cooper pairing in the BCS theory, may not be met at low carrier density. Thus, such systems may also harbor unconventional electron pairing (e.g. non-phononic) or pairing without phase coherence as a precursor to Bose-Einstein condensation. An intriguing route toward extreme low-density (and possibly unconventional) superconductivity may be found in quasi-one-dimensional metals for which density-wave instabilities compete for the ground state and can lead to gapping of substantial portions of the Fermi surface (FS), leaving a residual (reconstructed) FS comprising a very small carrier density. Our work highlights a novel material in this unusual category: Li 0.9 Mo 6 O 17 (T c =2 K) (also known as "lithium purple bronze" or "LiPB"). We present both electrical and thermoelectric magnetotransport measurements that reveal superconductivity to occur at carrier density 2 x10 17 cm -3 , among the lowest known for any superconductor, and four orders of magnitude lower than is expected from its chemical valence and band structure. With its exceptionally large ratio of superconducting to Fermi temperature, T c /TF ≳ 0.1, LiPB is properly placed at the top of a very small group of superconductors (including cuprates, heavy-fermion and Fe-based superconductors) for which this ratio falls in the BCS-BEC crossover regime and for which pairing is believed to be spin mediated.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Detecting thermodynamic phase transition via explainable machine learning of photoemission spectroscopy

Identifying thermodynamic signatures of electronic phases, such as superconductivity, is challenging in low-dimensional materials due to strong fluctuations and low probing volume. Spectroscopic methods are often used to identify new bulk phases, but their main measurable quantity—electronic energy gaps—is no longer an effective order parameter in low-dimensional and fluctuating systems. Combining angle-resolved photoemission with a domain-adversarial neural network, we report a data-driven method to identify thermodynamic phase transitions solely based on single-particle spectra. We demonstrate 97.6% accuracy in cuprate superconductor Bi 2 Sr 2 CaCu 2 O 8+δ with strong superconducting fluctuations. This model notably compensates for the scarcity of experimental data by leveraging virtually inexhaustible simulated data. Further, its explainability reveals the crucial role of in-gap spectral weight in detecting phase fluctuations and thermodynamic transitions. Our work pinpoints the spectroscopic signatures of fluctuating orders and enables using spectroscopy for machine-learning-assisted material discovery for low-dimensional and strong coupling systems.

2D materials↗
DOE OSTI2022

Yu-Shiba-Rusinov States in a Superconductor with Topological Z 2 Bands

A Yu-Shiba-Rusinov (YSR) state is a localized in-gap state induced by a magnetic impurity in a superconductor. Recent experiments used an STM tip to manipulate the exchange coupling between an Fe adatom and the FeTe 0.55 Se 0.45 superconductor possessing a Z 2 nontrivial band structure with topological surface states. As the tip moves close to the single Fe adatom, the energy of the in-gap state modulates and exhibits a zero-energy crossing followed by an unusual return to zero energy, which cannot be understood by coupling the magnetic impurity to the superconducting topological surface Dirac cone. Here, we numerically and analytically study the YSR states in superconductors with nontrivial Z 2 bands and show the emergence of the two zero-energy crossings as a function of the exchange coupling between the magnetic impurity and the bulk states. We analyze the role of the topological surface states and compare in-gap states to systems with trivial Z 2 bands. The spin polarization of the YSR states is further studied for future experimental measurement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Anisotropic superconductivity mediated by ferroelectric fluctuations in cubic systems with spin-orbit coupling

Motivated by the experimental observation that superconductivity in bulk doped SrTiO 3 is enhanced as a putative ferroelectric quantum critical point (FE-QCP) is approached, we study the pairing instability of a cubic system in which electrons exchange low-energy ferroelectric fluctuations. Instead of the gradient coupling to the lattice distortion associated with ferroelectricity, we consider direct coupling between the electrons and the bosonic ferroelectric field that appears in the presence of spin-orbit coupling. Working in the weak-coupling regime, we find that the pairing interaction is dominated by the soft transverse optical (TO) mode, resulting in a Tc enhancement upon approaching the FE-QCP. Focusing on even-parity states, we find that although the s-wave state always wins, states with higher Cooper-pair angular momentum become close competitors as the TO mode softens. We show that the cubic anisotropy of the FE fluctuations mixes the s-wave and g-wave states, resulting in a characteristic anisotropy of the gap function. Here, the gap anisotropy behaves nonmonotonically as the FE-QCP is approached: upon decreasing the TO mode frequency, the gap anisotropy first changes sign and then increases in magnitude. We discuss the possible applications of our results to the superconducting state of SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Probing intraband excitations in ZrTe 5 : A high-pressure infrared and transport study

Zirconium pentatetelluride, ZrTe 5 , shows remarkable sensitivity to hydrostatic pressure. In this work we address the high-pressure transport and optical properties of this compound, on samples grown by flux and chemical vapor transport. The high-pressure resistivity is measured up to 2 GPa, and the infrared transmission up to 9 GPa. The dc conductivity anisotropy is determined using a microstructured sample. Together, the transport and optical measurements allow us to discern band parameters with and without the hydrostatic pressure, in particular the Fermi level, and the effective mass in the less conducting, out-of-plane direction. The results are interpreted within a simple two-band model characterized by a Dirac-type, linear in-plane band dispersion, and a parabolic out-of-plane dispersion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spectroscopic evidence of highly correlated electrons in $\mathrm{VSe_2}$

We present detailed high-resolution angle-resolved photoemission experiments on $\mathrm{VSe_2}$ grown under various conditions. The surface electronic structure optimally grown samples can host high-temperature spectral kink, quasiparticle peak, and the Fermi gap. Collective observation of these electronic features refers to the strong electronic correlation and is usually attributed to the characteristics of superconductors. Temperature evolution of the quasiparticle peak and the Fermi gap also follow the trend observed in high-$T_c$ superconductors as progressive quenching of the quasiparticle peak at a lower temperature than the complete Fermi gap closing. As a result, the quasiparticle peak can be observed up to 100 ± 5 K while the Fermi gap persists up to ~ 150 K. Importantly, these realizations can guide future studies to induce high-temperature superconductivity in transition metal dichalcogenides as well as understand the physics behind high-$T_c$ superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sound attenuation in the hyperhoneycomb Kitaev spin liquid

In recent years, it has been shown that the phonon dynamics may serve as an indirect probe of fractionalization of spin degrees of freedom. Furthermore we propose that the sound attenuation measurements allows for the characterization and identification of the Kitaev quantum spin liquid on the hyperhoneycomb lattice, which is particularly interesting since the strong Kitaev interaction was observed in the the hyperhoneycomb magnet β–Li 2 IrO 3 . To this end we consider the low-temperature scattering between acoustic phonons and gapless Majorana fermions with nodal-line band structure. Here, we find that the sound attenuation has a characteristic angular dependence, which is explicitly shown for the high-symmetry planes at temperatures below the flux energy gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Phonon-assisted optical absorption of SiC polytypes from first principles

Silicon carbide (SiC) is an indirect-gap semiconductor material widely used in electronic and optoelectronic applications. While experimental measurements of the phonon-assisted absorption coefficient of SiC across its indirect gap have existed for more than 50 years, theoretical investigations of phonon-assisted absorption have been hampered by their excessive computational cost. Here, in this work, we calculate the phonon-assisted temperature-dependent optical absorption spectra of the commonly occurring SiC polytypes (3C, 2H, 4H, 6H, and 15R), using first-principles approaches based on density functional theory and related techniques. We show that our results agree with experimentally determined absorption coefficients in the spectral region between the direct and indirect band gaps. The temperature dependence of the spectra can be well predicted with taking the temperature dependence of the band gaps into account. Lastly, we compare the spectra obtained with second-order perturbation theory to those determined by the special displacement method and we show that the full consideration of the electronic energy renormalization due to temperature is important to further improve the prediction of the phonon-assisted absorption in SiC. Our insights can be applied to predict the optical spectra of the less common SiC polytypes and other indirect-gap semiconductors in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High harmonic generation governed by edge states in triangular graphene quantum dots

Here, we study theoretically interaction of short optical pulses with triangular graphene quantum dots. If such quantum dots have zigzag edges then there are in-gap degenerate edge states, the number of which depends on the size of the system. We show that the nonlinear optical response, such as high harmonic generation, of triangular quantum dots is sensitive to the initial electron population of their edge states. In general, the emission spectra of quantum dots have weak dependence on the number of occupied edge states, but if half of the edge states are initially occupied, which can be realized only in the quantum dots with even number of edge states, then the even high harmonics are strongly suppressed. The suppression is the strongest when the frequency of the pulse is well below the band gap and it is weak when the pulse frequency becomes comparable to the band gap of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Quasiparticle self-consistent GW band structures and phase transitions of LiAlO 2 in tetrahedrally and octahedrally coordinated structures

In this work, a first-principles computational study is presented of various phases of LiAlO 2 . The relative total energies and equations of state of the α, β, and γ phases are determined after structural relaxation of each phase. The β and γ tetrahedral phases are found to be very close in energy and lattice volume with the γ phase having the lowest energy. The octahedral α phase is a high-pressure phase and the transition pressure from the γ and β phases to α is determined to be about 1 GPa. The electronic band structures of each phase at their own equilibrium volume are determined using the quasiparticle self-consistent (QS) GW method as well as using the 0.8 Σ approach in which the QS GW self-energy is reduced by a factor of 0.8 to correct for the underscreening of W in QS GW. The effective masses of the band edges and the nature of the band gaps are presented. The lowest energy γ phase is found to have a pseudodirect gap of 7.69 eV. The gap is direct at Γ but corresponds to a dipole forbidden transition. The imaginary part of the dielectric function and the absorption coefficient are calculated in the long-wavelength limit and the random phase approximation, without local field or electron-hole interaction effects for each phase, and their anisotropies are discussed. Si doping on the Al site is investigated as a possible n-type dopant in γ-LiAlO 2 using a 128-atom supercell corresponding to 3.125% Si on the Al sublattice in the generalized gradient approximation and a smaller 16-atom cell with 25% Si in the QS GW approximation. The Si is found to significantly perturb the conduction band and lower the gap but a clearly separated deep donor defect level is not found. However, the donor binding energy is still expected to be relatively deep, on the order of a few tenths eV in the hydrogenic effective mass approximation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A Gapped Phase in Semimetallic T d -WTe 2 Induced by Lithium Intercalation

The Weyl semimetal WTe 2 has shown several correlated electronic behaviors, such as the quantum spin Hall effect, superconductivity, ferroelectricity, and a possible exciton insulator state, all of which can be tuned by various physical and chemical approaches. A new electronic phase in WTe 2 induced by lithium intercalation is discovered. The new phase exhibits an increasing resistivity with decreasing temperature and its carrier density is almost two orders of magnitude lower than the carrier density of the semimetallic T d phase, probed by in situ Hall measurements as a function of lithium intercalation. The theoretical calculations predict the new lithiated phase to be a potential charge density wave (CDW) phase with a bandgap of ≈0.14 eV, in good agreement with the in situ transport data. The new phase is structurally distinct from the initial T d phase, characterized by polarization-angle-dependent Raman spectroscopy, and large lattice distortions close to 6% are predicted in the new phase. This finding of a new gapped phase in a 2D semimetal demonstrates electrochemical intercalation as a powerful tuning knob for modulating electron density and phase stability in 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase

Currently available Cu–Nb–Sn phase diagrams lack the recently discovered nausite phase (Cu,Nb)Sn 2 , which is an important intermediate in the course of thermal processing of superconducting Nb 3 Sn wires. Processing decisively determines the resulting microstructure of Nb 3 Sn and, thus, its superconducting properties. Lack of suitable and complete phase diagrams, however, obstructs rational design of such thermal processing procedures. To close this gap and to obtain valid knowledge of homogeneity and stability range of nausite, various Cu–Nb–Sn samples, which are heat-treated between 300 °C and 500 °C, are investigated. By means of energy-dispersive X-ray spectroscopy (EDX), a temperature-dependent homogeneity range of nausite is observed, which covers average mole fractions of Cu between 0.09 and 0.15. This is correlated with a change in the mean atomic volume and can be seen in the lattice parameters determined by X-ray diffraction (XRD). Additionally performed first-principles calculations on different CuSn 2 and NbSn 2 model structures confirm this trend. Furthermore, the peritectic decomposition of nausite to NbSn 2 and liquid at 586 °C is determined by means of in situ XRD and differential scanning calorimetry (DSC). By using the CALPHAD (CALculation of PHase Diagrams) approach, all these findings are used to extend a previous thermodynamic description of the Cu–Nb–Sn system by including the nausite as an additional phase. Finally, with this noteworthy integration, the updated modelling of the Cu–Nb–Sn system can be used for optimizing the multistage heat-treatment steps during processing superconducting Nb 3 Sn wires.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Spatially dispersing Yu-Shiba-Rusinov states in the unconventional superconductor FeTe 0.55 Se 0.45

By using scanning tunneling microscopy (STM) we find and characterize dispersive, energy-symmetric in-gap states in the iron-based superconductor FeTe 0.55 Se 0.45 , a material that exhibits signatures of topological superconductivity, and Majorana bound states at vortex cores or at impurity locations. We use a superconducting STM tip for enhanced energy resolution, which enables us to show that impurity states can be tuned through the Fermi level with varying tip-sample distance. We find that the impurity state is of the Yu-Shiba-Rusinov (YSR) type, and argue that the energy shift is caused by the low superfluid density in FeTe 0.55 Se 0.45 , which allows the electric field of the tip to slightly penetrate the sample. We model the newly introduced tip-gating scenario within the single-impurity Anderson model and find good agreement to the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗