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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Anisotropy and isotope effect in superconducting solid hydrogen

Elucidating the phase diagram of solid hydrogen is a key objective in condensed matter physics. Several decades ago, it was proposed that at low temperatures and high pressures, solid hydrogen would be a metal with a high superconducting transition temperature. This transition to a metallic state can happen through the closing of the energy gap in the molecular solid or through a transition to an atomic solid. Recent experiments have managed to reach pressures in the range of 400–500 GPa, providing valuable insights. There is strong evidence suggesting that metallization via either of these mechanisms occurs within this pressure range. Computational and experimental studies have identified multiple promising crystal phases, but the limited accuracy of calculations and the limited capabilities of experiments prevent us from determining unequivocally the observed phase or phases. Therefore, it is crucial to investigate the superconducting properties of all the candidate phases. Recently, we reported the superconducting properties of the C2/c-24, Cmca-12, Cmca-4 and I41/amd-2 phases, including anharmonic effects. Here, we report the effects of anisotropy on superconducting properties using Eliashberg theory. Then, we investigate the superconducting properties of deuterium and estimate the size of the isotope effect for each phase. We find that the isotope effect on superconductivity is diminished by anharmonicity in the C2/c-24 and Cmca-12 phases and enlarged in the Cmca-4 and I41/amd-2 phases. Our anharmonic calculations of the C2/c-24 phase of deuterium agree closely with the most recent experiment by Loubeyre et al (2022 Phys. Rev. Lett.29 035501), indicating that the C2/c-24 phase remains the leading candidate in this pressure range, and has a strong anharmonic character. These characteristics can serve to distinguish among crystal phases in experiment. Furthermore, expanding our understanding of superconductivity in pure hydrogen holds significance in the study of high-T c hydrides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Computational electron–phonon superconductivity: from theoretical physics to material science

The search for room-temperature superconductors is a major challenge in modern physics. The discovery of copper-oxide superconductors in 1986 brought hope but also revealed complex mechanisms that are difficult to analyze and compute. In contrast, the traditional electron–phonon coupling (EPC) mechanism facilitated the practical realization of superconductivity (SC) in metallic hydrogen. Since 2015, the discovery of new hydrogen compounds has shown that EPC can enable room-temperature SC under high pressures, driving extensive research. Advances in computational capabilities, especially exascale computing, now allow for the exploration of millions of materials. This paper reviews newly predicted superconducting systems in 2023–2024, focusing on hydrides, boron–carbon systems, and compounds with nitrogen, carbon, and pure metals. Although many computationally predicted high-T c superconductors were not experimentally confirmed, some low-temperature superconductors were successfully synthesized. This paper provides a review of these developments and future research directions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Optimizing superconducting Nb film cavities by mitigating medium-field Q -slope through annealing

Niobium films are of interest in applications in various superconducting devices, such as superconducting radiofrequency cavities for particle accelerators and superconducting qubits for quantum computing. In this study, we address the persistent medium-field Q-slope issue in Nb film cavities, which, despite their high-quality factor at low RF fields, exhibit a significant Q-slope at medium RF fields compared to bulk Nb cavities. Traditional heat treatments, effective in reducing surface resistance and mitigating the Q-slope in bulk Nb cavities, are challenging for Nb-coated copper cavities. To overcome this challenge, we employed DC bias high-power impulse magnetron sputtering to deposit Nb film onto a 1.3 GHz single-cell elliptical bulk Nb cavity, followed by annealing treatments aimed at modifying the properties of the Nb film. In-situ annealing at 340 °C increased the quench field from 10.0 to 12.5 MV m −1 . Vacuum furnace annealing at 600 °C and 800 °C for 3 h resulted in a quench field increase of 13.5 and 15.3 MV m −1 , respectively. Further annealing at 800 °C for 6 h boosted the quench field to 17.5 MV m −1 . Additionally, the annealing treatments significantly reduced the field dependence of the surface resistance. However, increasing the annealing temperature to 900 °C induced a Q-switch phenomenon in the cavity. The analysis of RF performance and material characterization before and after annealing has provided critical insights into how the microstructure and impurity levels in Nb films influence the evolution of the Q-slope in Nb film cavities. Our findings highlight the significant roles of hydrides, high local misorientation, and lattice and surface defects in driving field-dependent losses. By strategically optimizing film properties and controlling impurity levels, we demonstrate a promising pathway to mitigate the medium-field Q-slope, paving the way for more efficient superconducting RF technologies.

Nb film↗
DOE OSTI2026

Electropolishing-induced topographic defects in niobium: insights and implications for superconducting radio frequency applications

Electropolishing (EP) is the premier surface preparation method for high-Q, high-gradient superconducting RF cavities made of Nb. This leaves behind an apparently smooth surface, yet the achievable peak magnetic fields fall well below the superheating field of Nb, in most cases. Here, in this work, the ultimate surface finish of EP was investigated by studying its effect on highly polished Nb samples. EP introduces high slope angle sloped-steps at grain boundaries. The magnetic field enhancement and superheating field suppression factors associated with such a geometry are calculated in the London theory. Despite the by-eye smoothness of electropolished Nb, such defects compromise the stability of the low-loss Meissner state, likely limiting the achievable peak accelerating fields in superconducting RF cavities. Finally, the impact of surface roughness on impurity diffusion is investigated which can link surface roughness to the effectiveness of heat treatments like low-temperature baking or nitrogen infusion in the vortex nucleation or hydride hypotheses. Surface roughness tends to decrease the effective dose of impurities as a result of the expansion of impurities into regions with greater internal angle. The effective dose of impurities can be protected by minimizing slope angles and step heights, ensuring uniformity.

Hryhorenko, Oleksandr [Thomas Jefferson National A↗
DOE OSTI2022

Experimental study on boron distribution and transport at plasma-facing components during impurity powder dropping in the Large Helical Device

Toward real-time wall conditioning, impurity powder dropping experiments with boron powder were performed in the 22nd experimental campaign of the Large Helical Device. To examine the deposition and desorption process of boron, we focus on boron hydride (BH) molecules which presumably populate near plasma-facing components. We performed spatially-resolved spectroscopic measurements of emission by boron ions and BH molecules. From the measurement, we found that BH and B + were concentrated on the divertor viewing chord, which suggest boron deposition in the divertor region. By comparing Hγ emissions with and without boron injection, neutral hydrogen shows uniform reduction in the SOL region, whereas less reduction of neutral hydrogen is confirmed in the divertor region. Although emissions from BH and B + increased linearly, emissions by B0 and B4 + became constant after the middle of the discharge. Continuous reduction of carbon density in the core plasma was confirmed even after B 0 and B 4 + became constant. The results may show reduction of hydrogen recycling and facilitation of impurity gettering by boron in the divertor region and thus effective real-time wall conditioning.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Niobium coaxial cavities with internal quality factors exceeding 1.4 × 10 9 for circuit quantum electrodynamics

Group-V materials such as niobium and tantalum have become popular choices for extending the performance of circuit quantum electrodynamics (cQED) platforms, allowing for quantum processors and memories with reduced error rates and more modes. The complex surface chemistry of niobium, however, makes identifying the main modes of decoherence difficult at millikelvin temperatures and single-photon powers. We use niobium coaxial quarter-wave cavities to study the impact of etch chemistry, prolonged atmospheric exposure, and the significance of cavity conditions prior to and during cooldown—in particular, niobium hydride evolution—on single-photon coherence. We demonstrate cavities with quality factors Q int ≳ 1.4 × 10 9 in the single-photon regime, a 15-fold improvement over aluminum cavities of the same geometry. We rigorously quantify the sensitivity of our fabrication process to various loss mechanisms and demonstrate a two- to fourfold reduction in the two-level system loss tangent and a three- to fivefold improvement in the residual resistance over traditional buffered chemical polishing etching techniques. Finally, we demonstrate transmon integration and coherent cavity control while maintaining a cavity coherence of 11.3 ms. The accessibility of our method, which can be easily replicated in academic laboratory settings, together with the demonstration of its performance, mark an advancement in three-dimensional cQED.

Oriani, Andrew E. [Chicago U., EFI; Chicago U.] (O↗
DOE OSTI2020

Anharmonic phonon damping enhances the T c of BCS-type superconductors

In this study, a theory of superconductivity is presented where the effect of anharmonicity, as entailed in the acoustic, or optical, phonon damping, is explicitly considered in the pairing mechanism. The gap equation is solved including diffusive Akhiezer damping for longitudinal acoustic phonons or Klemens damping for optical phonons, with a damping coefficient which, in either case, can be directly related to the Grüneisen parameter and hence to the anharmonic coefficients in the interatomic potential. The results show that the increase of anharmonicity has a strikingly nonmonotonic effect on the critical temperature T c . The optimal damping coefficient yielding maximum T c is set by the velocity of the bosonic mediator. This theory may open up unprecedented opportunities for material design where T c may be tuned via the anharmonicity of the interatomic potential, and presents implications for the superconductivity in the recently discovered hydrides, where anharmonicity is very strong and for which the anharmonic damping is especially relevant.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

High-pressure synthesis and thermodynamic stability of PdH 1±ε up to 8 GPa

Palladium hydride alloys are superconductors and hydrogen storage materials. One synthesis route is compression of Pd to high pressure in a hydrogen-rich environment. Here we report the evolution of the unit cell volume of PdH x synthesized by compressing Pd in a pure H 2 medium to pressures from 0.2 to 8 GPa in a diamond anvil cell at room temperature. The volume of the face-centered cubic unit cell changes nonmonotonically with pressure, increasing upon compression from 0.2 to 1 GPa and decreasing upon compression from 1 to 8 GPa. Volume is reversible upon decompression and is independent of whether the sample was heated to 600 K at low pressure (P < 2 GPa). The x-ray diffraction data show no evidence for a phase transition between 0.2 and 8 GPa. The volume maximum at 1 GPa must be caused by progressive hydrogenation from 0 to 1 GPa. Assuming a pressure-volume-composition equation of state derived from previously published data, the [H]:[Pd] ratio in this study increases to a maximum value of x = 1 ± 0.02 at 2 ± 0.5 GPa and remains stable upon further compression to and from 8 GPa. These results add to a mounting body of evidence that PdH 1±ϵ is in thermodynamic equilibrium with pure H 2 at room temperature from 2 GPa to at least 8 GPa. Here, the simplest interpretation is that H atoms occupy all octahedral sites and no tetrahedral sites in face-centered cubic PdH 1.0 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Carbon complexes in highly C-doped GaN

We investigate the properties of heavily C-doped GaN grown by hydride vapor phase epitaxy using both optical experiments and hybrid density functional theory calculations. Previous work has established that carbon acceptors (C N ) give rise to a yellow luminescence band near 2.2 eV along with a blue luminescence band near 2.9 eV. Photoluminescence measurements show the yellow band shifting as a function of carbon concentration, suggesting a change in the behavior of carbon species as carbon content increases. With hybrid density functional theory we calculate the electrical and optical behavior of carbon centers containing multiple carbon impurities, which may arise in heavily doped material. We compare the behavior of these complexes to the isolated centers, and find that the dicarbon donor-acceptor (C Ga –C N ) complex is a candidate to explain the shift in the yellow luminescence peak. Tricarbon complexes have high formation energies and modest binding energies, and also give rise to optical transitions that are inconsistent with the observed spectra. We also identify the split dicarbon interstitial on the gallium site as a low-energy species with a large binding energy that may act to compensate carbon acceptors. Here, local vibrational modes are calculated for carbon impurity centers, and we compare these results to recent experiments. Dicarbon and tricarbon complexes involving C Ga and C N exhibit modes that are only slightly higher than the isolated species, while carbon interstitials and related complexes give rise to vibrational modes much higher than C Ga and C N .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine learning the relationship between Debye temperature and superconducting transition temperature

Recently a relationship between the Debye temperature $Θ_D$ and the superconducting transition temperature $T_c$ of conventional superconductors has been proposed [Esterlis et al., npj Quantum Mater. 3, 59 (2018)]. The relationship indicates that $T_c$ ≤ $AΘ_D$ for phonon-mediated BCS superconductors, with $A$ being a prefactor of order ~ $0.1$. In order to verify this bound, we train machine learning (ML) models with 10 330 samples in the Materials Project database to predict $Θ_D$. Here, by applying our ML models to 9860 known superconductors in the NIMS SuperCon database, we find that the conventional superconductors in the database indeed follow the proposed bound. We also perform first-principles phonon calculations for $\mathrm{H_3S}$ and $\mathrm{LaH_{10}}$ at 200 GPa. The calculation results indicate that these high-pressure hydrides essentially saturate the bound of $T_c$ versus $Θ_D$.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Low-Pressure Electrochemical Synthesis of Complex High-Pressure Superconducting Superhydrides

There is great current interest in multicomponent superhydrides due to their unique quantum properties under pressure. A remarkable example is the ternary superhydride Li 2 MgH 16 computationally identified to have an unprecedented high superconducting critical temperature T c of ~470 K at 250 GPa. However, the very high synthesis pressures required remains a significant hurdle for detailed study and potential applications. In this Letter, we evaluate the feasibility of synthesizing ternary Li-Mg superhydrides by the recently proposed pressure-potential (P 2 ) method that uniquely combines electrochemistry and applied pressure to control synthesis and stability. Furthermore, the results indicate that it is possible to synthesize Li-Mg superhydrides at modest pressures by applying suitable electrode potentials. Using pressure alone, no Li-Mg ternary hydrides are predicted to be thermodynamically stable, but in the presence of electrode potentials, both Li 2 MgH 16 and Li 4 MgH 24 can be stabilized at modest pressures. Three polymorphs are predicted as ground states of Li 2 MgH 16 below 300 GPa, with transitions at 33 and 160 GPa. The highest pressure phase is superconducting, while the two at lower pressures are not. Our findings point out the potentially important role of the P 2 method in controlling phase stability of complex multicomponent superhydrides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Tunneling Spectroscopy at Megabar Pressures: Determination of the Superconducting Gap in Sulfur

The recent discovery of high-temperature, high-pressure superconductors, such as hydrides and nickelates, has opened exciting avenues in studying high-temperature superconductivity. The primary superconducting properties of these materials are well characterized by measuring various electrical and magnetic properties, despite the challenges posed by the high-pressure environment. Experimental microscopic insight into the pairing mechanism of these superconductors is even more challenging, due to the lack of direct probes of the superconducting gap structures at high pressure conditions. Here, we have developed a planar tunnel junction technique for diamond anvil cells and present ground-breaking tunneling spectroscopy measurements at megabar pressures. We determined the superconducting gap of elemental sulfur at 160 GPa, a key constituent of the high-temperature superconductor H 3 S . High quality tunneling spectra indicate that β -Po phase sulfur is a type II superconductor with a single s -wave gap with a gap value 2 Δ ( 0 ) = 5.6 meV . This technique is compatible with superconducting compounds synthesized in diamond anvil cells and provides insight into the pairing mechanism in novel superconductors under high-pressure conditions. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2025

High Pressure Synthesis of Rubidium Superhydrides

Through laser-heated diamond anvil cell experiments, we synthesize a series of rubidium superhydrides and explore their properties with synchrotron x-ray powder diffraction and Raman spectroscopy measurements, combined with density functional theory calculations. Upon heating rubidium monohydride embedded in H 2 at a pressure of 18 GPa, we form RbH 9 − I , which is stable upon decompression down to 8.7 GPa, the lowest stability pressure of any known superhydride. At 22 GPa, another polymorph, RbH 9 − II is synthesised at high temperature. Unique to the Rb-H system among binary metal hydrides is that further compression does not promote the formation of polyhydrides with higher hydrogen content. Instead, heating above 87 GPa yields RbH 5 , which exhibits two polymorphs ( RbH 5 − I and RbH 5 − II ). All of the crystal structures comprise a complex network of quasimolecular H 2 units and H − anions, with RbH 5 providing the first experimental evidence of linear H 3 − anions. Published by the American Physical Society 2025

Kuzovnikov, Mikhail A.↗
DOE OSTI2020

Synthesis and Characterization of Bulk Nd 1-x Sr x NiO 2 and Nd 1-x Sr x NiO 3

The recent reports of superconductivity in Nd 1-x Sr x NiO 2 /SrTiO 3 heterostructures have reinvigorated interest in potential superconductivity of low-oxidation state nickelates. Synthesis of Ni 1+ -containing compounds is notoriously difficult. In the current work, a combined sol-gel combustion and high-pressure annealing technique was employed to prepare polycrystalline perovskite Nd 1-x Sr x NiO 3 (x = 0, 0.1, and 0.2). Metal nitrates and metal acetates were used as starting materials, and the latter were found to be superior to the former in terms of safety and reactivity. The Nd 1-x Sr x NiO 3 compounds were subsequently reduced to Nd1-xSrxNiO2 using calcium hydride in a sealed, evacuated quartz tube. To understand the synthesis pathway, the evolution from NdNiO3 to NdNiO 2 was monitored using in situ synchrotron x-ray diffraction during the reduction process. Electrical transport properties were consistent with an insulator-metal transition occurring between x = 0 and 0.1 for Nd 1-x Sr x NiO 3 . Superconductivity was not observed in our bulk samples of Nd 1-x Sr x NiO 2 . Neutron diffraction experiments at 3 and 300 K were performed on Nd 0.9 Sr 0.1 NiO 2 , in which no magnetic Bragg reflections were observed, and the results of structural Rietveld refinement are provided.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electron-phonon coupling strength from ab initio frozen-phonon approach

In this work, we propose a fast method for high-throughput screening of potential superconducting materials. The method is based on calculating metallic screening of zone-center phonon modes, which provides an accurate estimate for the electron-phonon coupling strength. This method is complementary to the recently proposed Rigid Muffin Tin (RMT) method, which amounts to integrating the electronphonon coupling over the entire Brillouin zone (as opposed to the zone center), but in a relatively inferior approximation. We illustrate the use of this method by applying it to MgB 2 , where the high-temperature superconductivity is known to be driven largely by the zone-center modes, and compare it to a sister compound AlB 2 . We further illustrate the usage of this descriptor by screening a large number of binary hydrides, for which accurate first-principle calculations of electron-phonon coupling have been recently published. Together with the RMT descriptor, this method opens a way to perform initial high-throughput screening in search of conventional superconductors via machine learning or data mining.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Absence of hydrogen insertion into highly crystalline superconducting infinite layer nickelates

Here, the discovery of superconductivity in the infinite layer nickelates introduced a materials system analogous to the cuprates for the study of unconventional superconductivity. The synthesis of infinite layer nickelates, (RNiO 2 , R = lanthanide) often uses calcium hydride (CaH 2 ) to facilitate the deintercalation of apical site oxygen atoms from a precursor perovskite (RNiO 3 ) phase via topotactic reduction. However, it remains uncertain whether the use of CaH 2 results in the insertion of hydrogen into the infinite layer structure, and if it does, what the implications are for superconductivity. To quantify the hydrogen composition of highly crystalline infinite layer nickelates, we synthesized Nd 1-x⁢ Sr x ⁢NiO 2 thin films on LSAT substrates and conducted time-of-flight secondary ion mass spectroscopy measurements to generate hydrogen depth profiles. We compare the hydrogen density of nickelates prepared with and without a SrTiO 3 capping layer. Additionally, we measure the hydrogen content in nickelate samples at various doping levels spanning the superconducting phase space, including the underdoped, optimally doped, and overdoped regime. We report no significant increase in hydrogen density between the perovskite and infinite layer phases in any of the measured samples. Furthermore, we put an upperbound on the hydrogen concentration of our nickelate samples to Nd 1-x Sr x ⁢NiO 2 ⁢H 0.05 . Our results imply that hydrogen is not responsible for the emergence of superconductivity in the infinite layer nickelates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

(110)-Oriented GaAs Devices and Spalling as a Platform for Low-Cost III-V Photovoltaics

We demonstrate the growth of (110) GaAs solar cells by hydride vapor phase epitaxy (HVPE) as an advance towards a (110)-oriented device platform with substrate reuse via spalling. Controlled spalling offers a fracture-based path to substrate amortization, allowing device removal and substrate reuse, but the faceted surface generated in spalling of (100)-GaAs presents hurdles to direct regrowth of subsequent devices. Spalling of (110)-oriented substrates takes advantage of the natural (110) cleavage plane in zinc-blende III-V materials, eliminating this faceting. The vast majority of III-V epitaxy development is on (100)-oriented substrates, but epitaxy is not limited to this orientation. Here, we demonstrate (110)-based GaAs solar cells grown by HVPE with equivalent performance to devices grown on the more standard (100) orientation. We also demonstrate spalling of (110) oriented substrates, revealing surfaces with flat terraces separated by steps. These results provide preliminary evidence of a potentially low-cost path for terrestrial III-V photovoltaics via the (110) substrate orientation.

(110) orientation↗
DOE OSTI2021

Demonstration of Passivation Using a Low-Temperature-Grown, Al-Containing Window Layer by HVPE

We present hydride vapor phase epitaxy (HVPE) growth of single junction GaAs solar cells with Al0.4Ga0.6As front passivation layers at a growth temperature of 650°C. Devices achieved a short circuit current density of ~27.52 mA/cm2 after anti-reflection coating, similar to devices that used GaInP windows with the same bandgap, indicating that AlGaAs provides front-surface passivation resulting in a low interface recombination velocity. The low temperature growth of Al containing III-V materials by HVPE allows for compatibility with In-containing alloys in high-efficiency III-V device structures for various applications.

41 EE - Solar Energy Technologies Office (EE-4S)↗