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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

MgPd 2 Sb : A Mg-based Heusler-type superconductor

Here, we report the synthesis and physical properties of a full Heusler compound, MgPd 2 Sb, which we found to show superconductivity below T c = 2.2 K . MgPd 2 Sb was obtained by a two-step solid-state reaction method and its purity and cubic crystal structure [Fm-3m, a = 6.4523(1) Å ] were confirmed by powder x-ray diffraction. Normal and superconducting states were studied by electrical resistivity, magnetic susceptibility, and heat capacity measurements. The results show that MgPd 2 Sb is a type-II, weak coupling superconductor ( λ e-p = 0.53 ). The observed pressure dependence of T c (ΔT c /p ≈ -0.23 K / GPa ) is one of the strongest reported for a superconducting Heusler compound. The electronic structure, phonons, and electron-phonon coupling in MgPd 2 Sb were theoretically investigated. The obtained results are in agreement with the experiment, confirming the electron-phonon coupling mechanism of superconductivity. We compare the superconducting parameters to those of all reported Heusler-type superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Superconductivity in electron-doped PbBi 2 ⁢Te 4

Single crystals of In-doped PbBi 2 ⁢Te 4 are synthesized via a conventional solid-state method. Chemical analysis and Hall measurements indicate that In replaces Pb, introducing n-type carriers, creating Pb 1–x ⁢In x ⁢Bi 2 ⁢Te 4 . A superconducting transition is observed with a maximum transition temperature around 2.06 K for Pb 1–x⁢ In x ⁢Bi 2 ⁢Te 4 . Field-dependent transport measurements reveal type-II superconductivity and yield a maximum upper critical field around 1.55 T. Thermodynamic data indicates bulk superconductivity in the BCS weak-coupling limit. Finally, our findings establish an ambient-pressure superconducting system in the AM 2 ⁢X 4 family, and doped PbBi 2 ⁢Te 4 as a promising platform for the study of topological superconductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis of diagonal G and subspace W approximations within fully self-consistent GW calculations for bulk semiconducting systems

Fully self-consistent GW (sc-GW) methods are now available to evaluate quasiparticle and spectral properties of various molecular and bulk systems. However, such techniques based on the full matrix of G and W are computationally demanding. Additionally, the routinely used single-shot GW approximation (G 0 W 0 ) has an undesirable dependency on the choice of initial exchange-correlation functional. In the literature, many so-called self-consistent GW methods are based on diagonal approximation of G and low-ranking approximation of W. It is thus worth checking how good such approximations are in comparison with the full matrix method. In this work, we consider AlAs, AlP, GaP, and ZnS as the prototype systems to perform sc-GW calculations by expressing the full G matrix using a plane-wave basis set. We compared our sc-GW results with the diagonal G and subspace W approximated sc-GW results (sc-GW-diagG and sc-GW-subW methods). In the sc-GW-diagG method, interacting G is expanded in the eigenvectors of noninteracting G such that only diagonal elements are retained, whereas the number of eigenmodes is truncated in sc-GW-subW calculations. A systematic analysis of the results obtained from the above techniques is presented. The differences in the quasiparticle band gap between the approximated and the full matrix sc-GW approaches are mostly less than 1.7%, which validates such widely adopted approximations, and also shows how such low-ranking approximation can be used to include higher-order terms such as the vertex correction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Characterization of Microwave Loss Using Multimode Superconducting Resonators

Measuring the losses arising from different materials and interfaces is crucial to improving the coherence of superconducting quantum circuits. Although this has been of interest for a long time, current studies can either only provide bounds to those losses, or require several devices for a complete characterization. In this work, we introduce a method to measure the microwave losses of materials and interfaces with a single multi-mode superconducting resonator. We demonstrate a formalism for analyzing the loss sensitivity of multi-mode systems and discuss the design strategies of multi-mode resonators for material loss studies. We present two types of multi-mode superconducting resonators for the study of bulk superconductors: the forky whispering-gallery-mode resonator (FWGMR) and the ellipsoidal cavity. We use these resonators to measure the surface dielectric, conductor, and seam losses of high-purity (5N5) aluminum and aluminum alloy (6061), as well as how they are affected by chemical etching, diamond turning, and thin-film coating. Here, we find that chemical etching and diamond turning reduce both the surface dielectric and conductive losses of high-purity aluminum, but provide no appreciable improvement to the seam. Coating the surfaces of diamond-turned aluminum alloys with e-beam evaporated or sputtered aluminum thinfilms significantly reduces all three losses under study. In addition, we study the effect of chemical etching on the surface of high-purity aluminum using transmission electron microscopy (TEM) and find that the chemical etching process creates a thinner and more uniform oxide layer, consistent with the observed improvement in the surface dielectric loss.

25 ENERGY STORAGE↗
DOE OSTI2021

Self-consistently renormalized spin-wave theory of layered ferromagnets on the honeycomb lattice

We develop a self-consistently renormalized spin-wave theory, within a mean-field approximation, for the two-dimensional Heisenberg ferromagnet with perpendicular easy-axis anisotropy on the honeycomb lattice, as well as its few-layer and bulk extensions. In this method, the magnetization dependence on temperature is found as the solution of the self-consistency equation. Furthermore, we account for the physical difference of surface and bulk layers by treating the layers as separate sublattices. Thus the method can be readily generalized to study various magnetic phenomena in a broad range of systems, including those comprising magnetically inequivalent sublattices. Using our theory, we calculate the temperature-dependent magnetization for two chromium-based layered van der Waals insulating magnets, Cr 2 Ge 2 Te 6 and CrI 3 , employing various sets of Heisenberg exchange and single-ion anisotropy values reported for these materials in the existing literature. As expected, we observe a strong dimensionality effect where the ordering temperature is reduced and its sensitivity on the anisotropy is enhanced with the decrease of dimensionality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Scanning Kelvin Probe Force Microscopy and Density Functional Theory Studies on the Surface Potential of the Intermetallics in AA7075-T6 Alloys

The surface potentials of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallic particles in AA7075-T6 alloys were investigated by scanning Kelvin probe force microscopy (SKPFM) technique. The experimental surface potentials of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallic particles relative to Al matrix were ranging from − 368 to − 265 mV and 480–500 mV, respectively. A theoretical method for assessing relative nobility of intermetallics in Al alloys was discussed through first principle calculation. The work functions and surface energies of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe surfaces were calculated by using density functional theory (DFT) method. The results showed that work functions and surface energies of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallics were influenced by the orientations of crystal face and terminal types. At the oxygen coverage of 1/4 ML and 1 ML, the theoretical surface potential differences between Mg{sub 2}Si intermetallics and Al matrix were increased by 10–560 mV and 0–620 mV, while those between Al{sub 7}Cu{sub 2}Fe intermetallics and Al matrix were increased by 62–360 mV and 102–331 mV. For the adsorption of oxygen atom, theoretical surface potentials of Mg{sub 2}Si and Al{sub 7}Cu{sub 2}Fe intermetallics relative to Al matrix had a close agreement with the experimental surface potentials. It was verified that DFT method was a valuable theoretical approach to assess the relative nobility of different phases in alloys.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Phase compatibilities of YBa2Cu3O(9-delta) type structure in quintenary systems Y-Ba-Cu-O-X (impurity)

Electrical transport properties of the oxidic high T(sub c) superconductors are significantly affected by the presence of minor amounts of various elements adventing as impurities, e.g., from the chemical environment during manufacturing. YBa2Cu3O(9-delta) is prone to an extinction of the superconductivity on (partial) substitution of all four elemental components. E.g., Pr (for Y), La (for Ba), Zn (for Cu) or peroxygroup (for O) substituents will alter some of the superconductivity preconditions, like mixed valence state in Cu3O7/O(9-delta) network or structural distortion of the network. Although various pseudoternary chemical equilibrium phase diagrams of the Y(O)-Ba(O)-Cu(O) system now are available, no consensus is generally shown, however, this is partly due to lack of compatible definitions of the equilibrium conditions. Less information is available about the phase compatibilities in the appropriate quaternary phase diagram (including oxygen) and virtually no information exists about any pentenary phase diagrams (including one impurity). Unfortunately, complexity of such systems, stemming both from number of quaternary or pentenary compounds and from visualizing the five-component phase system, limits this presentation to more or less close surroundings of the YBa2Cu3O(9-delta) type phase in appropriate pseudoquaternary or pseudopseudoternary diagrams, involving Y-Ba-Cu and O, O-CO2, alkaline metals, Mg and alkaline earths, and Sc and most of the 3-d and 4-f elements. The systems were investigated by means of x ray diffraction, neutron diffraction and chemical analytical methods on samples prepared by sol-gel technique from citrates. The superconductivity was characterized by measuring the diamagnetic susceptibility by SQUID.

Karen, P.↗
DOE OSTI2018

Investigation of Transport Properties of Some Superconductor Nickel-Based Antiperovskite XNNi{sub 3} (X = Mg, Al, Cu, Zn, Ga, Ag, Cd, In, Sn, Sb, Pt and Pb)

We report, in this work, a theoretical study of electronic and transport (thermoelectric) properties of some superconductor nickel-based antiperovskite XNNi{sub 3} (X = Mg, Al, Cu, Zn, Ga, Ag, Cd, In, Sn, Sb, Pt and Pb) using first-principles calculations with the full-potential linearized augmented plane wave (FPLAPW) method based on the density functional theory (DFT) as implemented in the WIEN2k package. Electronic properties are calculated and show that the studied materials are of metallic type which is in good agreement with experimental data. The Seebeck coefficient, thermal conductivity, electrical conductivity and figure of merit were reported. The results obtained show that the zinc (Zn) and silver (Ag) materials are characterized by a high value of the figure of merit at room temperature (300 K) which is respectively 0.86 and 1.02 in a p-type region. In the case of the transition metals, the maximum values of S increase in going from the Pt atom to the Zn atom and then decrease for the Cd atom. Furthermore, the Wiedemann–Franz law which states that the ratio of thermal to electrical conductivity for metals is constant is well verified in this work. The electric conductivity values are almost invariant with the temperature except for the case of MgNNi{sub 3} and AgNNi{sub 3} compounds in which it increases with T slightly. So, the superconducting materials based on silver and zinc are the best for the thermoelectric applications at room temperature due to the very important value of the factor of merit and the Seebeck coefficient obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Orbital breathing effects in the computation of x-ray d -ion spectra in solids by ab initio wave-function-based methods

In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here, we set up an ab initio computational scheme that explicitly accounts for such physics in the calculation of x-ray absorption and resonant inelastic x-ray scattering spectra. Good agreement is found with experimental transition-metal L-edge data for the strongly correlated d 9 cuprate Li 2 CuO 2 , for which we also determine the absolute scattering intensities. The newly developed methodology opens the way for the investigation of even more complex d n electronic structures of group VI B to VIII B correlated oxide compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Accelerating Ultrafast Spectroscopy with Compressive Sensing

We report ultrafast spectroscopy is an important tool for studying photoinduced dynamical processes in atoms, molecules, and nanostructures. Typically, the time to perform these experiments ranges from several minutes to hours depending on the choice of spectroscopic method. It is desirable to reduce this time overhead not only to shorten time and laboratory resources, but also to make it possible to examine fragile specimens that quickly degrade during long experiments. In this article, we motivate using compressive sensing to significantly shorten data acquisition time by reducing the total number of measurements in ultrafast spectroscopy. We apply this technique to experimental data from ultrafast transient absorption spectroscopy and ultrafast terahertz spectroscopy and show that good estimates can be obtained with as low as 15% of the total measurements, implying a sixfold reduction in the data acquisition time.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Thin-Film Thermal Conductivity Measurements Using Superconducting Nanowires

We present a simple experimental scheme for estimating the cryogenic thermal transport properties of thin films using superconducting nanowires. In a parallel array of nanowires, the heat from one nanowire in the normal state changes the local temperature around adjacent nanowires, reducing their switching current. Calibration of this change in switching current as a function of bath temperature provides an estimate of the temperature as a function of displacement from the heater. This provides a method of determining the contribution of substrate heat transport to the cooling time of superconducting nanowire single-photon detectors. Understanding this process is necessary for successful electrothermal modeling of superconducting nanowire systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS2017

Thin Film Thermal Conductivity Measurements using Superconducting Nanowires

We present a simple experimental scheme for estimating the cryogenic thermal transport properties of thin films using superconducting nanowires. In a parallel array of nanowires, the heat from one nanowire in the normal state changes the local temperature around adjacent nanowires, reducing their switching current. Calibration of this change in switching current as a function of bath temperature provides an estimate of the temperature as a function of displacement from the heater. This provides a method of determining the contribution of substrate heat transport to the cooling time of superconducting nanowire single photon detectors. Understanding this process is necessary for successful electrothermal modeling of superconducting nanowire systems.

Shaw, M. D.↗
NASA NTRS1991

Synthesis of Y1BaCu3O(x) superconducting powders by intermediate phase reactions

A procedure for synthesizing Y1Ba2Cu3O(x) by solid state reactions was developed. The method is based on the use of barium compounds, previously synthesized, as intermediate phases for the process. The reaction kinetics of this procedure were established between 860 C and 920 C. The crystal structure and the presence of second phases were studied by means of XRD. The sintering behavior and ceramic parameters were also determined. The orthorhombic type-I structure was obtained on the synthesized bodies after a cooling cycle in an air atmosphere. Superconducting transition took place at 91 K. Sintering densities higher than 95 percent D sub th were attained at temperatures below 940 C.

Moure, C.↗
DOE OSTI2022

Synergetic Ferroelectricity and Superconductivity in Zero-Density Dirac Semimetals near Quantum Criticality

Here, we study superconductivity in a three-dimensional zero-density Dirac semimetal in proximity to a ferroelectric quantum critical point. We find that the interplay of criticality, inversion-symmetry breaking, and Dirac dispersion gives rise to a robust superconducting state at the charge-neutrality point, where no Fermi surface is present. Using Eliashberg theory, we show that the ferroelectric quantum critical point is unstable against the formation of a ferroelectric density wave (FDW), whose fluctuations, in turn, lead to a first-order superconducting transition. Surprisingly, long-range superconducting and FDW orders are found to cooperate with each other, in contrast to the more usual scenario of phase competition. Therefore, we suggest that driving charge neutral Dirac materials, e.g., Pb x Sn 1–x Te, through a ferroelectric quantum critical point may lead to superconductivity intertwined with FDW order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Ab Initio Investigation of Structural Stability and Electronic and Magnetic Properties of the Half-Heusler Alloys: MTiSb (M = Fe, Co, and Ni)

The structural, electronic, and magnetic properties of the half-Heusler MTiSb (M = Fe, Co, Ni) compounds have been examined using the first-principles calculations with the full-potential linear augmented plane wave (FP-LAPW) method within the density functional theory. The electronic structures and magnetic properties of MTiSb (M = Fe, Co, Ni) are studied. It is found that the calculated lattice parameter is in good agreement with the theoretical values. Using the general gradient approximation (GGA), we observe that for the three compounds, the α phase is more stable than β and γ phases. CoTiSb is a semiconductor, NiTiSb is a metal, while the FeTiSb compound is a half-metallic, and the total magnetic moments are 0.00085, − 0.26074, and 0.99353 μ B, respectively, which is in agreement with the Slater–Pauling rule, Furthermore, the origin for the appearance of the half-metallic band gap in the FeTiSb compound was also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Developing and Running Quantum Algorithms for Chemistry and Materials (QAChMat) (Final Technical Report)

The goal of the project is to design, develop, and execute new computational methods on practical quantum computing platforms to simulate hard problems in chemical and materials sciences. We exploited the two leading quantum computing platforms of trapped atomic ion and superconducting qubits, established in laboratories at Duke University and the University of Maryland, to discover new simulation and computational methods for the study of quantum chemistry and materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ab Initio Study of Half-Heusler Compounds MnVZ (Z = P, As, Sb)

Ab initio study of the half-Heusler compounds MnVZ (Z = P, As, Sb) is performed in the framework of Density Functional Theory (DFT). We have investigated their structural, elastic, mechanical, electronic, magnetic, and optical properties using the full potential linearly augmented plane wave (FP-LAPW) method. The compounds have stable structure with lattice constant in the range 4.90–5.75 Å. The correlation effects are incorporated by performing the GGA + U calculations. The compounds are ductile in nature as indicated by their elastic properties like Cauchy pressure (CP), Pugh’s and Poisson’s ratios. All the three compounds MnVZ (Z = P, As, Sb) are half-metals with small indirect band gaps in the spin-down channels of the values 0.74, 0.30, and 1.29 eV respectively at Γ −X symmetry points. These compounds possess relatively small total magnetic moments of about ≈ 1μ{sub B}. The analysis of optical properties reveals that these compounds are more active at small and high energies and show negligible activity at intermediate energies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

First-Principle Study of the Electronic and Magnetic Properties of Nd{sub 1−x}La{sub x}FeSi Alloys (x = 0, 0.25, 0.50, 0.75, and 1)

The structural, electronic, and magnetic properties of Nd{sub 1−x}La{sub x}FeSi (x = 0, 0.25, 0.50, 0.75, and 1) alloys are investigated based on the first-principle density functional theory by using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated with local density approximation (LDA). In addition, to treat localization of 4f-electrons properly, the LDA + U approach (where U is the Hubbard correlation term) is also employed. The calculated structural, electronic, and magnetic properties of these alloys within LDA and LDA + U approaches are compared. The calculated lattice constants of these alloys as a function of x within the LDA + U approach are in the best agreement with linear Vegard’s rule. Most importantly, we focus on the magnetic properties of these alloys and find that the magnetic interaction between Nd atoms is the Rudermen-Kittel-Kasuya-Yosida (RKKY) interaction type. Iron does not carry magnetic moment in these alloys and has just an induced small magnetic moment from Nd atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗