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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Electron-phonon coupling and superconductivity in the doped topological crystalline insulator ( Pb 0.5 Sn 0.5 ) 1 – x In x Te

Here, we present a neutron-scattering study of phonons in single crystals of ( Pb 0.5 Sn 0.5 ) 1 – x In x Te with x = 0 (metallic, but nonsuperconducting) and x = 0.2 (nonmetallic normal state, but superconducting). We map the phonon dispersions (more completely for x = 0 ) and find general consistency with theoretical calculations, except for the transverse and longitudinal optical (LO) modes at the Brillouin-zone center. At low temperature, both modes are strongly damped but sit at a finite energy ( ≈ 4 meV in both samples), shifting to higher energy at room temperature. These modes are soft due to a proximate structural instability driven by the sensitivity of Pb-Te and Sn-Te p -orbital hybridization to off-center displacements of the metal atoms. The impact of the soft optical modes on the low-energy acoustic modes is inferred from the low thermal conductivity, especially at low temperature. Given that the strongest electron-phonon coupling is predicted for the LO mode, which should be similar for both studied compositions, it is intriguing that only the In-doped crystal is superconducting. In addition, we observe elastic diffuse (Huang) scattering that is qualitatively explained by the difference in Pb-Te and Sn-Te bond lengths within the lattice of randomly distributed Pb and Sn sites. We also confirm the presence of anomalous diffuse low-energy atomic vibrations that we speculatively attribute to local fluctuations of individual Pb atoms between off-center sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Manipulation of electronic property of epitaxial graphene on SiC substrate by Pb intercalation

Manipulating the electronic properties of graphene has been a subject of great interest since it can aid material design to extend the applications of graphene to many different areas. Here, we systematically investigate the effect of lead (Pb) intercalation on the structural and electronic properties of epitaxial graphene on the SiC(0001) substrate. We show that the band structure of Pb-intercalated few-layer graphene can be effectively tuned through changing intercalation conditions, such as coverage, location of Pb, and the initial number of graphene layers. Lead intercalation at the interface between the buffer layer (BL) and the SiC substrate decouples the BL from the substrate and transforms the BL into a p-doped graphene layer. We also show that Pb atoms tend to donate electrons to neighboring layers, leading to an n-doping graphene layer and a small gap in the Dirac cone under a sufficiently high Pb coverage. This paper provides useful guidance for manipulating the electronic properties of graphene layers on the SiC substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anisotropic, multiband, and strong-coupling superconductivity of the Pb 0.64 ⁢Bi 0.36 alloy

This paper presents theoretical and experimental studies on the superconductivity of Pb ⁢0.64 ⁢Bi 0.36 alloy, which is a prototype of strongly coupled superconductors and exhibits one of the strongest coupling under ambient pressure among the materials studied so far. The critical temperature, the specific heat in the superconducting state, and the magnetic critical fields are experimentally determined. Deviations from the single-gap s-wave BCS-like behavior are observed. The electronic structure, phonons, and electron-phonon interactions are analyzed in relation to the metallic Pb, explaining why the Pb-Bi alloy exhibits such a large value of the electron-phonon coupling parameter λ ≃ 2. Superconductivity is studied using the isotropic Eliashberg formalism as well as the anisotropic density functional theory for superconductors. Here, we find that while Pb is a two-gap superconductor with well-defined separate superconducting gaps, in the Pb-Bi alloy an overlapped three-gap-like structure is formed with a strong anisotropy. Furthermore, the chemical disorder, inherent to this alloy, leads to strong electron scattering, which is found to reduce the critical temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Detailed examination of astrophysical constraints on the symmetry energy and the neutron skin of 208 Pb with minimal modeling assumptions

We report the symmetry energy and its density dependence are pivotal for many nuclear physics and astrophysics applications, as they determine properties ranging from the neutron-skin thickness of nuclei to the crust thickness and the radius of neutron stars. Recently, PREX-II reported a value of 0.283 ± 0.071 fm for the neutron-skin thickness of 208 Pb, $R^{^{208}Pb}_{skin}$, implying a symmetry-energy slope parameter L of 106 ± 37 MeV, larger than most ranges obtained from microscopic calculations and other nuclear experiments. We use a nonparametric equation of state representation based on Gaussian processes to constrain the symmetry energy S 0 , L, and $R^{^{208}Pb}_{skin}$ directly from observations of neutron stars with minimal modeling assumptions. The resulting astrophysical constraints from heavy pulsar masses, LIGO/Virgo, and NICER favor smaller values of the neutron skin and L, as well as negative symmetry incompressibilities. Combining astrophysical data with chiral effective field theory (χEFT) and PREX-II constraints yields S 0 = 33.0$^{+2.0}_{-1.8}$ MeV, L = 53$^{+14}_{-15}$ MeV, and $R^{^{208}Pb}_{skin}$ = 0.17 $^{+0.04}_{-0.04}$ fm. We also examine the consistency of several individual χEFT calculations with astrophysical observations and terrestrial experiments. We find that there is only mild tension between χ EFT, astrophysical data, and PREX-II's $R^{^{208}Pb}_{skin}$ measurement (p value = 12.3%) and that there is excellent agreement between χEFT, astrophysical data, and other nuclear experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

First measurement of Λ c + production down to p T = 0 in p p and p -Pb collisions at s N N = 5.02 TeV

The production of prompt $Λ_{c}^{+}$ baryons has been measured at midrapidity in the transverse momentum interval 0 < p T < 1 GeV/c for the first time, in pp and p–Pb collisions at a center-of-mass energy per nucleon-nucleon collision $\sqrt{s_{NN}}$ = 5.02 TeV . The measurement was performed in the decay channel $Λ_{c}^{+}$ → p$K_{S}^{0}$ by applying new decay reconstruction techniques using a Kalman-Filter vertexing algorithm and adopting a machine-learning approach for the candidate selection. The p T -integrated $Λ_{c}^{+}$ production cross sections in both collision systems were determined and used along with the measured yields in Pb–Pb collisions to compute the p T -integrated nuclear modification factors R pPb and R AA of $Λ_{c}^{+}$ baryons, which are compared to model calculations that consider nuclear modification of the parton distribution functions. The $Λ_{c}^{+}$/D 0 baryon-to-meson yield ratio is reported for pp and p–Pb collisions. Comparisons with models that include modified hadronization processes are presented, and the implications of the results on the understanding of charm hadronization in hadronic collisions are discussed. A significant (3.7σ) modification of the mean transverse momentum of $Λ_{c}^{+}$ baryons is seen in p –Pb collisions with respect to pp collisions, while the p T -integrated $Λ_{c}^{+}$/D 0 yield ratio was found to be consistent between the two collision systems within the uncertainties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Observation of double J / ψ meson production in p Pb collisions at s NN = 8.16 TeV

The first observation of the concurrent production of two J / ψ mesons in proton-nucleus collisions is presented. The analysis is based on a proton-lead ( p Pb ) data sample recorded at a nucleon-nucleon center-of-mass energy of 8.16 TeV by the CMS experiment at the CERN LHC and corresponding to an integrated luminosity of 174.6 nb − 1 . The two J / ψ mesons are reconstructed in their μ + μ − decay channels with transverse momenta p T > 6.5 GeV and rapidity | y | < 2.4 . Events where one of the J / ψ mesons is reconstructed in the dielectron channel are also considered in the search. The p Pb → J / ψ J / ψ + X process is observed with a significance of 5.3 standard deviations. The measured inclusive fiducial cross section, using the four-muon channel alone, is σ ( p Pb → J / ψ J / ψ + X ) = 22.0 ± 8.9 ( stat ) ± 1.5 ( syst ) nb . A fit of the data to the expected rapidity separation for pairs of J / ψ mesons produced in single (SPS) and double (DPS) parton scatterings yields σ SPS p Pb → J / ψ J / ψ + X = 16.5 ± 10.8 ( stat ) ± 0.1 ( syst ) nb and σ DPS p Pb → J / ψ J / ψ + X = 5.4 ± 6.2 ( stat ) ± 0.4 ( syst ) nb , respectively. This latter result can be transformed into a lower bound on the effective DPS cross section, closely related to the squared average interparton transverse separation in the collision, of σ eff > 1.0 mb at 95% confidence level. © 2024 CERN, for the CMS Collaboration 2024 CERN

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Inclusive photon production at forward rapidities in pp and p–Pb collisions at $\sqrt{{{s}}_{\textrm{NN}}}={5.02}$ TeV

A study of multiplicity and pseudorapidity distributions of inclusive photons measured in pp and p–Pb collisions at a center-of-mass energy per nucleon–nucleon collision of $\sqrt{s_{NN}}$ = 5.02 TeV using the ALICE detector in the forward pseudorapidity region 2.3 < η lab < 3.9 is presented. Measurements in p–Pb collisions are reported for two beam configurations in which the directions of the proton and lead ion beam were reversed. The pseudorapidity distributions in p–Pb collisions are obtained for seven centrality classes which are defined based on different event activity estimators, i.e., the charged-particle multiplicity measured at midrapidity as well as the energy deposited in a calorimeter at beam rapidity. The inclusive photon multiplicity distributions for both pp and p–Pb collisions are described by double negative binomial distributions. The pseudorapidity distributions of inclusive photons are compared to those of charged particles at midrapidity in pp collisions and for different centrality classes in p–Pb collisions. The results are compared to predictions from various Monte Carlo event generators. None of the generators considered in this paper reproduces the inclusive photon multiplicity distributions in the reported multiplicity range. The pseudorapidity distributions are, however, better described by the same generators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Multiple Slater Determinants and Strong Spin-Fluctuations as Key Ingredients of the Electronic Structure of Electron- and Hole-Doped Pb 10− x Cu x (PO 4 ) 6 O

LK-99, with chemical formula Pb 10−x Cu x (PO 4 ) 6 O, was recently reported to be a room-temperature superconductor. While this claim has met with little support in a flurry of ensuing work, a variety of calculations (mostly based on density-functional theory) have demonstrated that the system possesses some unusual characteristics in the electronic structure, in particular flat bands. We have established previously that within DFT, the system is insulating with many characteristics resembling the classic cuprates, provided the structure is not constrained to the P3(143) symmetry nominally assigned to it. Here we describe the basic electronic structure of LK-99 within self-consistent many-body perturbative approach, quasiparticle self-consistent GW (QSGW) approximation and their diagrammatic extensions. QSGW predicts that pristine LK-99 is indeed a Mott/charge transfer insulator, with a bandgap gap in excess of 3 eV, whether or not constrained to the P3(143) symmetry. When Pb 9 Cu(PO 4 ) 6 O is hole-doped, the valence bands modify only slightly, and a hole pocket appears. However, two solutions emerge: a high-moment solution with the Cu local moment aligned parallel to neighbors, and a low-moment solution with Cu aligned antiparallel to its environment. In the electron-doped case the conduction band structure changes significantly: states of mostly Pb character merge with the formerly dispersionless Cu d state, and high-spin and low spin solutions once again appear. Thus we conclude that with suitable doping, the ground state of the system is not adequately described by a band picture, and that strong correlations are likely. Irrespective of whether this system class hosts superconductivity or not, the transition of Pb 10 (PO 4 ) 6 O from being a band insulator to Pb 9 Cu(PO 4 ) 6 O, a Mott insulator, and multi-determinantal nature of doped Mott physics make this an extremely interesting case-study for strongly correlated many-body physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Tools for uranium characterization in carbonate samples: case studies of natural U–Pb geochronology reference materials

Laser ablation U–Pb analyses of carbonate (LAcarb) samples has greatly expanded the potential for U–Pb dating to a variety of carbonate-producing settings. Carbonates that were previously considered impossible to date using isotope dilution methods may preserve radiogenic domains that can be dated using spatially resolved laser ablation geochronology techniques. Work is ongoing to identify reference materials and to consider best practices for LAcarb. In this study we apply standard and emerging characterization tool sets on three natural samples with the dual goal of enhancing the study of carbonates and establishing a new set of well-characterized natural reference materials for LAcarb studies. We start with the existing carbonate reference material WC-1 from the Permian Reef Complex of Texas, building on the published description to offer a deeper look at U and associated trace elements. We consider a tufa sample from the Miocene Barstow Formation of the Mojave Block, California, as a possible secondary calcite reference material due to its well-behaved U–Pb systematics. There are currently no natural dolomite standards. We present an unusual dolomite sample with very well-behaved U–Pb systematics from the Miocene of the Turkana Basin of Kenya as a possible dolomite reference material for LAcarb dating. In addition to using X-ray fluorescence (XRF) mapping and spectroscopy to better understand U in these natural samples, we have analyzed multiple aliquots of each of them for 87 Sr/ 86 Sr by thermal ionization mass spectrometry (TIMS). The Sr isotope compositions are analytically homogeneous within petrographically homogeneous regions of all three samples, and thus these materials could be used as Sr isotope standards as well. While not part of the current contribution, this combination could streamline simultaneous LA analyses of 87 Sr/ 86 Sr and U–Pb geochronology.

36 MATERIALS SCIENCE↗
NASA NTRS1971

U-Pb ages for sphene in a contact metamorphic zone.

U-Pb ages have been determined on sphene concentrates from the 2700 my old Giants Range Granite at varying distances from the contact with the 1100 my old Duluth gabbro. As the contact is approached the sphene ages become more discordant and plot along a chord between 1100 and 2700 my on a concordia diagram. The U-Pb ages for sphene in the contact aureole are more resistant to thermal metamorphism than are K-Ar ages for hornblende and biotite. The resistance relative to U-Pb ages for zircon is more difficult to interpret because the zircon U-Pb ages may have become discordant prior to or after 1100 my ago, whereas the U-Pb ages for sphene appear to have had episodic discordance only at 1100 my ago.

Hanson, G. N.↗
NASA NTRS1973

Geochemistry of primordial Pb, Bi, and Zn in Apollo 15 samples

Primordial Pb as Pb-204 is present in Apollo 15 samples in concentrations ranging from less than 0.2 ppb in basalts to 6 ppb in soils. An acid soluble, pH-5-6, readily volatile component of this Pb is present, possibly as PbBr2; the remainder is correlated with the metal content of the sample. Leachable Bi and Pb-204 are correlated; residual Bi is probably present in a phosphate, possibly apatite. Zn is also highly leachable; residual Zn and Pb-204 are correlated.

Allen, R. O., Jr.↗
NASA NTRS1978

Implications from Luna 24 sample 24170 to U-Pb evolution in the lunar mantle

The concentrations of U, Th and Pb, as well as the Pb isotopic composition, have been determined for a Luna 24 sample from the Mare Crisium area. A relatively recent disturbance to the U-Pb system during meteorite impact or burial in hot ejecta is suggested by the findings. According to three-stage U-Pb evolution model calculations, the source cumulates of the Luna 24 basalt evolved in a U-238/Pb-204 environment much lower than that of the Apollo mare basalts. A laterally heterogeneous lunar magma ocean, U-Pb fractionation during cumulate formation, and/or lack of KREEP addition to the Luna 24 basalt are also reflected in the calculations.

Unruh, D. M.↗
NASA NTRS1987

Pb, Sr, and Nd isotopes in basalts and sulfides from the Juan de Fuca Ridge

Isotopic Pb, Sr, and Nd data were collected by the Alvin submersible from seven basalt glasses in the southern Juan de Fuca Ridge (JFR), giving similar ratios for Pb-206/Pb-204 of about 18.45, for Pb-207/Pb-204 of about 15.47, for Pb-208/Pb-204 of about 37.81, for Sr-87/Sr-86 of about 0.70249, and for Nd-143/Nd-144 of about 0.51315. Data suggest that the basalts are all cogenetic, and that four of the samples are also comagmatic. It is concluded that isotopic data for the JFR and seamount basalts provide additional support for the mantle blob cluster model (Allegre et al., 1984), suggesting the involvement of multiple components in the genesis of ridge basalts, and including an unusual end-member that has nonradiogenic Sr and variable Pb-206/Pb-204 isotopic compositions.

Hegner, E.↗
NASA NTRS2006

U-Pb Ages of Lunar Apatites

Apatite is one of the minerals that is rarely utilized in U-Pb geochronology, compared to some other U-rich accessory phases. Relatively low U concentration, commonly high proportion of common Pb and low closure temperature of U-Pb system of apatite inhibit its application as geochronological tool when other minerals such as zircon are widely available. However, zircon appear to be restricted to certain type of lunar rocks, carrying so called KREEP signature, whereas apatite (and whitlockite) is a common accessory mineral in the lunar samples. Therefore, utilizing apatite for lunar chronology may increase the pool of rocks that are available for U-Pb dating. The low stability of U-Pb systematics of apatite may also result in the resetting of the system during meteoritic bombardment, in which case apatite may provide an additional tool for the study of the impact history of the Moon. In order to investigate these possibilities, we have analysed apatites and zircons from two breccia samples collected during the Apollo 14 mission. Both samples were collected within the Fra Mauro formation, which is interpreted as a material ejected during the impact that formed the Imbrium Basin.

Vaughan, J.↗
DOE OSTI2020

Materials Data on Pb(SN)2 by Materials Project

Pb(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Pb(NS)2 clusters. Pb2+ is bonded in a 1-coordinate geometry to one N1+ and two equivalent S2- atoms. The Pb–N bond length is 2.27 Å. There are one shorter (2.78 Å) and one longer (2.93 Å) Pb–S bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.71 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Pb2+ and one S2- atom. The N–S bond length is 1.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one N1+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Gradient Doping in Sn–Pb Perovskites by Barium Ions for Efficient Single-Junction and Tandem Solar Cells

Narrow bandgap tin-lead (NBG Sn-Pb) perovskites generally have a high density of unintentional p-type self-doping, which reduces the charge carrier lifetimes, diffusion lengths and device efficiencies. Here, we demonstrate a p-n homojunction across the Sn-Pb perovskite resulted from a gradient doping by Ba 2+ . We report that 0.1 mol% Ba 2+ can effectively compensate the p-doping of Sn-Pb perovskites or even turns it to n-type without changing its bandgap. Ba 2+ cations are found to stay at the interstitial sites and work as shallow electron donor. In addition, Ba 2+ cations show a unique heterogeneous distribution in perovskite film. Most of the barium ions stay in the top 600 nanometer region of the perovskite films and turn it into weakly n-type, while the bottom portion of the film remains to be p-type. The gradient doping forms of a homojunction from top to bottom of the perovskite films with a built-in field that facilitates extraction of photogenerated carriers, resulting an increased carrier extraction length. Furthermore, this strategy enhanced the efficiency of Sn-Pb perovskite single-junction solar cells to over 21.0% and boosted the efficiencies of monolithic perovskite-perovskite tandem solar cells to 25.3% and 24.1%, for active areas of 5.9 mm2 and 0.94 cm 2 , respectively.

14 SOLAR ENERGY↗
DOE OSTI2025

Impact of Halogen Groups on the Properties of PEA–Based 2D Pb–Sn Halide Perovskites

Tuning broad emission in 2D Pb–Sn halide perovskites (HPs) is essential for advancing optoelectronic applications, particularly for color-tunable and white-light-emitting devices. This broad emission is linked to structural factors, such as defects and phase segregation of the Pb component within the Pb–Sn system, which are strongly influenced by the molecular structure and chemical properties of spacer cations. Atomic tuning of the spacers via halogenation opens up a new way to fine-tune the molecular properties, enabling further augmentations of HP functionalities. Nevertheless, the distinct broad emission's sensitivity to spacer chemistry remains underexplored. Here, halogenation's influence is systematically investigated on 2D HP emission characteristics using a high-throughput workflow. These findings reveal that the F-containing phenethylammonium (4F-PEA) spacer narrows the broadband PL, whereas Cl broadens it. Through a correlative study, it is found that 4F-PEA reduces not only the local phase segregation but also the defect levels and microstrains in 2D HPs. This is likely attributed to the manifestation of less lattice distortion via stronger surface coordination of the dipole-augmented 4F-PEA. Furthermore, these results highlight halogenation as a key factor in modulating phase segregation and defect density in 2D Pb–Sn HPs, offering a promising pathway to tune the emission for enhanced optoelectronic performance.

2D Pb-Sn halide perovskites↗
DOE OSTI2023

Enhancing Photostability of Sn-Pb Perovskite Solar Cells by an Alkylammonium Pseudo-Halogen Additive

High-performance tin-lead perovskite solar cells (PSCs) are needed for all-perovskite-tandem solar cells. However, iodide related fast photodegradation severely limits the operational stability of Sn-Pb perovskites despite the demonstrated high efficiency and thermal stability. Herein, this work employs an alkylammonium pseudo-halogen additive to enhance the power conversion efficiency (PCE) and photostability of methylammonium (MA)-free, Sn-Pb PSCs. Density functional theory (DFT) calculations reveal that the pseudo-halogen tetrafluoroborate (BF 4 - ) has strong binding capacity with metal ions (Sn 2+ /Pb 2+ ) in the Sn-Pb perovskite lattice, which lowers iodine vacancy formation. Upon combining BF 4 - with an octylammonium (OA + ) cation, the PCE of the device with a built-in light-scattering layer is boosted to 23.7%, which represents a new record for Sn-Pb PSCs. The improved efficiency benefits from the suppressed defect density. Under continuous 1 sun illumination, the OABF 4 embodied PSCs show slower generation of interstitial iodides and iodine, which greatly improves the device photostability under open-circuit condition. Moreover, the device based on OABF 4 retains 88% of the initial PCE for 1000 h under the maximum-power-point tracking (MPPT) without cooling.

14 SOLAR ENERGY↗