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DOE OSTI2020

Nonadiabatic coupling of the dynamical structure to the superconductivity in YSr 2 Cu 2.75 Mo 0.25 O 7.54 and Sr 2 CuO 3.3

A crucial issue in cuprates is the extent and mechanism of the coupling of the lattice to the electrons and the superconductivity. Here we report Cu K edge extended X-ray absorption fine structure measurements elucidating the internal quantum tunneling polaron (iqtp) component of the dynamical structure in two heavily overdoped superconducting cuprate compounds, tetragonal YSr 2 Cu 2.75 Mo 0.25 O 7.54 with superconducting critical temperature, T c = 84 K and hole density p = 0.3 to 0.5 per planar Cu, and the tetragonal phase of Sr 2 CuO 3.3 with T c = 95 K and p = 0.6. In YSr 2 Cu 2.75 Mo 0.25 O 7.54 changes in the Cu-apical O two-site distribution reflect a sequential renormalization of the double-well potential of this site beginning at T c , with the energy difference between the two minima increasing by ~6 meV between T c and 52 K. Sr 2 CuO 3.3 undergoes a radically larger transformation at T c , >1-Å displacements of the apical O atoms. The principal feature of the dynamical structure underlying these transformations is the strongly anharmonic oscillation of the apical O atoms in a double-well potential that results in the observation of two distinct O sites whose Cu–O distances indicate different bonding modes and valence-charge distributions. The coupling of the superconductivity to the iqtp that originates in this nonadiabatic coupling between the electrons and lattice demonstrates an important role for the dynamical structure whereby pairing occurs even in a system where displacements of the atoms that are part of the transition are sufficiently large to alter the Fermi surface. The synchronization and dynamic coherence of the iqtps resulting from the strong interactions within a crystal would be expected to influence this process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Mineralogy of the deep lower mantle in the presence of H 2 O

Understanding the mineralogy of the Earth's interior is a prerequisite for unravelling the evolution and dynamics of our planet. Here, we conducted high pressure-temperature experiments mimicking the conditions of the deep lower mantle (DLM, 1800–2890 km in depth) and observed surprising mineralogical transformations in the presence of water. Ferropericlase, (Mg, Fe)O, which is the most abundant oxide mineral in Earth, reacts with H 2 O to form a previously unknown (Mg, Fe)O 2 H x (x ≤ 1) phase. The (Mg, Fe)O 2 H x has a pyrite structure and it coexists with the dominant silicate phases, bridgmanite and post-perovskite. Depending on Mg content and geotherm temperatures, the transformation may occur at 1800 km for (Mg 0.6 Fe 0.4 )O or beyond 2300 km for (Mg 0.7 Fe 0.3 )O. The (Mg, Fe)O 2 H x is an oxygen excess phase that stores an excessive amount of oxygen beyond the charge balance of maximum cation valences (Mg 2+ , Fe 3+ and H + ). This important phase has a number of far-reaching implications including extreme redox inhomogeneity, deep-oxygen reservoirs in the DLM and an internal source for modulating oxygen in the atmosphere.

58 GEOSCIENCES↗

DOE OSTI2020

Molecular bond stabilization in the strong-field dissociation of O 2 +

We theoretically examine the rotational and vibrational dynamics of O 2 + molecular ions exposed to intense, short laser pulses for conditions realized in contemporary pump-probe experiments. We solve the time-dependent Schrödinger equation within the Born-Oppenheimer approximation for an initial distribution of randomly aligned molecular ions. For fixed peak intensities, our numerical results show that total, angle-integrated O 2 + → O( 3 P) + O + ( 4 S 0 ) dissociation yields do not monotonically increase with increasing infrared-probe pulse duration. We find this pulse-duration-dependent stabilization to be consistent with the transient trapping of nuclear probability density in a light-induced (bond-hardening) potential-energy surface and robust against rotational excitation. We analyze this stabilization effect and its underlying bond-hardening mechanism (i) in the time domain, by following the evolution of partial nuclear probability densities associated with the dipole-coupled O 2 + (a 4 Π u ) and O 2 + (f 4 Π g ) cationic states, and (ii) in the frequency domain, by examining rovibrational quantum-beat spectra for the evolution of the partial nuclear probability densities associated with these states. In this work, our analysis reveals the characteristic timescale for the bond-hardening mechanism in O 2 + and explains the onset of bond stabilization for sufficiently long pulse durations.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Effective Landau-type model of a Hf x Zr 1 - x O 2 -graphene nanostructure

Here, to describe the charge-polarization coupling in the nanostructure formed by a thin Hf x Zr 1-x O 2 film with a single-layer graphene as a top electrode, we develop the “effective” Landau-Ginzburg-Devonshire model. This approach is based on the parametrization of the Landau expansion coefficients for the polar (FE) and antipolar (AFE) orderings in thin Hf 1-x Zr x O 2 films from a limited number of polarization-field curves and hysteresis loops. The Landau expansion coefficients are nonlinearly dependent on the film thickness h and Zr/[Hf+Zr] ratio x, in contrast to h-independent and linearly x-dependent expansion coefficients of a classical Landau energy. We explain the dependence of the Landau expansion coefficients by the strong nonmonotonic dependence of the Hf 1-x Zr x O 2 film polar properties on the film thickness, grain size and surface energy. The proposed Landau free energy with five “effective” expansion coefficients, which are interpolation functions of x and h, describes the continuous transformation of polarization dependences on applied electric field and hysteresis loop shapes induced by the changes of x and h in the range 0 < x < 1 and 5 nm < h < 35 nm. Using the effective free energy, we demonstrated that the polarization of Hf 1-x Zr x O 2 film influences strongly on the graphene conductivity, and the full correlation between the distribution of polarization and charge carriers in graphene is revealed. In accordance with our modeling, the polarization of the (5 – 25) nm thick Hf 1-x Zr x O 2 films, which are in the ferroelectric-like or antiferroelectric-like states for the chemical compositions 0.35 ≤ x ≤ 0.95, determine the concentration of carriers in graphene and can control its field dependence. The result can be promising for creation of next generation Si-compatible nonvolatile memories and graphene-ferroelectric FETs, because the working voltages applied to the Hf 1-x Zr x O 2 film (which acts as a gate) can be relatively low (less than 2 V). These low voltages are sufficient to induce the pronounced hysteresis of ferroelectric polarization in the Hf 1-x Zr x O 2 gate, which, due to the strong electric coupling, induces the hysteresis of the graphene charge.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Cation- and lattice-site-selective magnetic depth profiles of ultrathin Fe 3 O 4 (001) films

A detailed understanding of ultrathin film surface properties is crucial for the proper interpretation of spectroscopic, catalytic, and spin-transport data. We present x-ray magnetic circular dichroism (XMCD) and x-ray resonant magnetic reflectivity (XRMR) measurements on ultrathin Fe 3 O 4 films to obtain magnetic depth profiles for the three resonant energies corresponding to the different cation species F e o c t 2 + , F e t e t 3 + , and F e o c t 3 + located on octahedral and tetrahedral sites of the inverse spinel structure of Fe 3 O 4 . By analyzing the XMCD spectrum of Fe 3 O 4 using multiplet calculations, the resonance energy of each cation species can be isolated. Performing XRMR on these three resonant energies yields magnetic depth profiles that each correspond to one specific cation species. The depth profiles of both kinds of Fe 3+ cations reveal a (3.9 ± 1.0) -Å -thick surface layer of enhanced magnetization, which is likely due to an excess of these ions at the expense of the F e o c t 2 + species in the surface region. The magnetically enhanced F e t e t 3 + layer is additionally shifted about 2.9 ± 0.4 Å farther from the surface than the F e o c t 3 + layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Experimental Determination of 𝛼 Widths of 21 Ne Levels in the Region of Astrophysical Interest: New 17 O +𝛼 Reaction Rates and Impact on the Weak 𝑠 Process

The efficiency of the weak 𝑠 process in low-metallicity rotating massive stars depends strongly on the rates of the competing 17 O ⁡(𝛼,𝑛)⁢ 20 Ne and 17 O ⁡(𝛼,𝛾)⁢ 21 Ne reactions that determine the potency of the 16 O neutron poison. Their reaction rates are poorly known in the astrophysical energy range of interest for core helium burning in massive stars because of the lack of spectroscopic information (partial widths, spin parities) for the relevant states in the compound nucleus 21 Ne . In this Letter, we report on the first experimental determination of the 𝛼-particle spectroscopic factors and partial widths of these states using the 17 O ⁡( 7 Li, 𝑡)⁢ 21 Ne 𝛼-transfer reaction. With these the 17 O ⁡(𝛼, 𝑛)⁢ 20 Ne and 17 O ⁡(𝛼, 𝛾)⁢ 21 Ne reaction rates were evaluated with uncertainties reduced by a factor more than 3 with respect to previous evaluations and the present 17 O ⁡(𝛼, 𝑛)⁢ 20 Ne reaction rate is more than 20 times larger. Finally, the present (𝛼, 𝑛)/(𝛼, 𝛾) rate ratio favors neutron recycling and suggests an enhancement of the weak 𝑠 process in the Zr-Nd region by more than 1.5 dex in metal-poor rotating massive stars.

direct reactions↗

DOE OSTI2024

Prediction of s ± -Wave Superconductivity Enhanced by Electronic Doping in Trilayer Nickelates La 4 Ni 3 O 10 under Pressure

Motivated by the recently reported signatures of superconductivity in trilayer La 4 ⁢Ni 3 ⁢O 10 under pressure, here we comprehensively study this system using ab initio and random-phase approximation techniques. Without electronic interactions, the Ni d 3z 2 –r 2 orbitals show a bonding-antibonding and nonbonding splitting behavior via the O p z orbitals inducing a “trimer” lattice in La 4⁢ Ni 3 ⁢O 10 , analogous to the dimers of La 3 ⁢Ni 2 ⁢O 7 . The Fermi surface consists of three electron sheets with mixed e g orbitals, and a hole and an electron pocket made up of the d 3⁢z 2 –r 2 orbital, suggesting a Ni two-orbital minimum model. In addition, we find that superconducting pairing is induced in the s ± -wave channel due to partial nesting between the M = (π,π) centered pockets and portions of the Fermi surface centered at the Γ = (0,0) point. With changing electronic density n, the s ± instability remains leading and its pairing strength shows a domelike behavior with a maximum around n = 4.2 ( ~6.7% electron doping). The superconducting instability disappears at the same electronic density as that in the new 1313 stacking La 3 ⁢Ni 2 ⁢O 7 , correlated with the vanishing of the hole pocket that arises from the trilayer sublattice, suggesting that the high-T c superconductivity of La 3⁢ Ni 2 ⁢O 7 does not originate from a trilayer and monolayer structure. Furthermore, we confirm the experimentally proposed spin state in La 4 ⁢Ni 3 ⁢O 10 with an in-plane (π, π) order and antiferromagnetic coupling between the top and bottom Ni layers, and spin zero in the middle layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Interplay between charge ordering and geometric ferroelectricity in LuFe 2 O 4 /LuFeO 3 superlattices

Oxide superlattices have drawn great attentions owing to the intriguing coupling among elastic, electrical, and magnetic orderings at the interfaces and the emerging of improper ferroelectricity. Here, superlattices composed of hexagonal LuFeO 3 (h-LuFeO 3 ) and LuFe 2 O 4 are investigated via density functional theory calculations. h-LuFeO 3 is a well-known multiferroic material that is stable only in thin-film or doped bulk state, while LuFe 2 O 4 is a charge ordered material where the existence of ferroelectricity is still in controversy. We have found that the charge ordering (CO) induced polarizations in LuFe 2 O 4 layers coexist with the geometric polarizations in h-LuFeO 3 layers in the (LuFe 2 O 4 ) m /(LuFeO 3 ) n superlattices with different periodicities, and the ferroelectric states are generally preferred over the antiferroelectric states for LuFe 2 O 4 in superlattices. The out-of-plane polarizations in h-LuFeO 3 and LuFe 2 O 4 layers tend to be aligned in parallel, and the overall polarization increases with the ratio of h-LuFeO 3 . The influence of layered polarizations on the local electrostatic potential is not significant except the detected small trend caused by the CO-induced polarization within a FeO bilayer. Besides, the local electronic structures show that the Fermi level position in a certain layer can be tuned by the valences of Fe in this layer and the polarization distributions in neighboring layers. LuFe 2 O 4 layers sandwiched between thick h-LuFeO 3 layers are more susceptible. The calculated configurations of the superlattices are supported by atomic-resolution transmission electron microscopy experiments. Our results pave a way for tunable ferroelectricity in superlattice systems and create a new playground for manipulating the coupling between various degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Superconducting phase of Ti x O y thin films grown by molecular beam epitaxy

Here we investigate the complex relationship between the growth conditions and the structural and transport properties of Ti x O y thin films grown by molecular beam epitaxy. Transport properties ranging from metallicity to superconductivity and insulating states are stabilized by effectively tuning the O/Ti ratio via the Ti flux rate and the O partial pressure P Ox for films grown on (0001)-Al 2 O 3 substrates at 850° C. A cubic c-TiO 1±δ buffer layer is formed for low O/Ti ratios, while a corundum cr-Ti 2 O 3 layer is formed under higher-oxidizing conditions. Metallicity is observed for c-TiO 1-δ buffer layers. The superconducting γ -Ti 3 O 5 Magnéli phase is found to nucleate on a c-TiO 1-δ buffer for intermediate POx conditions, and an insulator-superconducting transition is observed at 4.5 K (T$^{onset}_{C}$ = 6K) for 85 nm thick films. Strain relaxation of γ -Ti 3 O 5 occurs with increasing film thickness and correlates with a thickness-dependent increase in T C observed for Ti x O y thin films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Low Thermal Resistance (0.5 K/W) Ga 2 O 3 Schottky Rectifiers With Double-Side Packaging

The low thermal conductivity of Ga 2 O 3 has arguably been the most serious concern for Ga 2 O 3 power and RF devices. Despite many simulation studies, there is no experimental report on the thermal resistance of a large-area, packaged Ga 2 O 3 device. This work fills this gap by demonstrating a 15-A double-side packaged Ga 2 O 3 Schottky barrier diode (SBD) and measuring its junction-to-case thermal resistance (R θJC ) in the bottom-side- and junction-side-cooling configurations. The R θJC characterization is based on the transient dual interface method, i.e., JEDEC 51-14 standard. The R θJC of the junction- and bottom-cooled Ga 2 O 3 SBD was measured to be 0.5 K/W and 1.43 K/W, respectively, with the former R θJC lower than that of similarly-rated commercial SiC SBDs. This low R θJC is attributable to the heat extraction directly from the Schottky junction instead of through the Ga 2 O 3 chip. Here, the R θJC lower than that of commercial SiC devices proves the viability of Ga 2 O 3 devices for high-power applications and manifest the significance of proper packaging for their thermal management.

42 ENGINEERING↗

DOE OSTI2022

Radiation hard Ga 2 O 3 detectors for high energy physics

In this project, we explore the use of ultra-wide bandgap Ga 2 O 3 materials for fabricating next-generation radiation hard solid-state detectors for high energy physics (HEP) applications. As an emerging semiconductor, Ga 2 O 3 has ultra-wide bandgap (4.5-4.9 eV), high breakdown electric field (8 MV/cm) and much lower production cost compared with radiation hard diamond detectors, all of which make Ga 2 O 3 a great candidate material working in harsh radiation environment of future HEP experiments. The recent breakthrough of growth technologies of Ga 2 O 3 significantly improves the availability of large area single crystalline Ga 2 O 3 . We focus on an early proof-of-principle demonstration of Ga 2 O 3 detectors and conduct comprehensive material and detector characterization to evaluate the potential of the emerging Ga 2 O 3 as a new radiation-hard detector material. Our endeavors directly support the instrumentation development and update need of HEP experiments and fits very well into the DOE HEP “Detector R&D” research subprogram.

36 MATERIALS SCIENCE↗

NASA NTRS1980

Observations of the O I 1355.6 A and C I 1355.8 A lines in solar flares

The paper presents observations of the intersystem line O I 1355.6 A and the allowed line C I 1355.8 A in solar flares. In flares, the intersystem O I line is weaker than the allowed C I line and the intensity ratio O I/C I is 0.3-0.7. On the other hand, in active regions, O I line is stronger than the C I line and O I/C I is about 1-2, while in quiet sun regions, the O I line is much stronger than the C I line and O I/C I not in excess of 20. The variation of the intensity ratio from quiet sun region to flares may be due to an electron density enhancement of a factor of about 50 in flares.

Cheng, C. C.↗

NASA NTRS1983

O I (7990 A) emission and radiative entrapment of auroral EUV

The auroral O I 7990-A multiplet intensity distribution has been observed by means of a 2-m grille spectrometer and a Fabry-Perot interferometer during 1977 and 1982, respectively, in Alaska. Grille spectrometer results indicate a nonstatistical distribution in the excited state, consistent with the preferential scattering of the O I 989-A EUV emission and in accord with recent radiative transfer calculations. A comparison of O I 7990-A intensities measured on the nightside with those from dayside magnetospheric cleft aurora shows a cascade contribution to the O I 8446-A line, and ultimately to the O I 1304-A transition, that depends on the altitude of the aurora. This is attributed to the greater radiative enhancement of O I 989-A at low altitude, and the correspondingly enhanced probability for branching from the 3 s-prime to the 3 p level in atomic O.

Christensen, A. B.↗

NASA NTRS1984

O(+) charge exchange in the polar wind

O(+) density and flux profiles are calculated for a steady state polar wind flow of O(+) ions and electrons along geomagnetic field lines in the polar cap. Profiles are computed both with and without allowance for accidentally resonant charge exchange (ARCE) between O(+) and H. It is found that ARCE acts to reduce the limiting O(+) escape flux by less than 30 percent for typical atmospheric conditions and by only a factor of about 3.5 for atmospheres with low exospheric temperatures. Allowing for ARCE, the limiting O(+) escape flux is of the order of 5 x 10 to the 8th to 9th/cu cm/s, depending on the atmospheric conditions. This indicates that, contrary to previous predictions, there is no O(+) charge exchange barrier and it is therefore not necessary to have an acceleration mechanism at low altitudes in order to have an appreciable O(+) escape flux.

Barakat, A. R.↗

NASA NTRS1985

The intrinsic ultraviolet continua of O stars

Low-resolution IUE spectra of O and B stars in open clusters have been obtained. The main-sequence B stars are used to derive UV extinction curves for the program clusters, and these curves are used to determine the intrinsic UV to visual colors of O stars in NGC 2244, Trumpler 14, and NGC 6231. These data are analyzed in conjunction with the dereddened colors of O stars with color excesses less than 0.15 mag to obtain a set of reliable UV colors for O3-9, class V-I stars. The results can be summarized as follows: none of the observed O stars have UV colors significantly bluer than a normal B0 V star, and the late O supergiants have significantly redder UV colors than main-sequence O stars, although this luminosity distinction appears to vanish for the early O stars. Several possible explanations for these unexpected results are considered, but none of the presently available nonstandard models are sufficiently developed to be definitively tested.

Massa, D.↗

NASA NTRS1990

Analysis of the origins and implications of the O-18 content of stratospheric water vapor

Factors influencing the O-18 content of stratospheric H2O are reviewed in order to provide a theoretical framework for the interpretation of measurements of this quantity, which are now becoming available. Depletions in O-18 of 5-10 percent in stratospheric H2O are expected based on the known correlation between that of D and O-18 in tropospheric H2O and observed measurements of large (typically 50 percent) depletions of D in stratosphere H2O. H2O formed in the stratosphere as a result of oxidation of CH4 can be expected to reflect primarily the O-18 content of stratospheric O2, which is the same as that of tropospheric O2 (slightly enhanced with respect to standard mean ocean water). Thus, a reduction in the O-18 depletion is expected with increasing altitude, but not a large enhancement in O-18 in upper stratospheric H2O as found in recent far infrared measurements. The observed large enhancement of O-18 in stratospheric O3 is not expected to be reflected in stratospheric H2O. Necessary laboratory data for the improved quantification of these effects are reviewed.

Kaye, Jack A.↗

NASA NTRS1993

Effect of temperature and O-ring gland finish on sealing ability of Viton V747-75

As a part of the redesign project of the Space Shuttle solid rocket motor (SRM) following the Challenger accident, the field joint was redesigned to minimize the relative joint motion caused by internal motor pressurization during ignition. The O-ring seals and glands for the field joint were designed both to accommodate structural deflections and to promote pressure-assisted sealing. Tests were conducted in various face seal fixtures to evaluate the ability of Viton V747-75 O-rings to seal for a range of temperatures and surface finishes of the redesigned O-ring gland. The effect of surface finish on the sealing performance and wear characteristics of the O-rings was evaluated during simulated launch conditions that included low-frequency vibrations, gap openings, and rapid pressurizations. The effect of contamination on the sealing performance was also investigated. The O-rings sealed throughout the 75 deg F leak check test and for the seal tests from 50 deg F to 120 deg F for the range of surface finishes investigated. Although abrasions were found in the O-rings from pressurization against the rougher finishes, these abrasions were not detrimental to sealing. Below 50 deg F, Viton V747-75 O-rings were insufficiently resilient to track the test gap opening.

Lach, Cynthia L.↗

NASA NTRS2001

The Ionization and Metallicity of the Intervening O VI Absorber at z=0.1212 in the Spectrum of H1821+643

We use high-resolution UV (ultraviolet) spectra of the radio-quiet QSO (quasi-stellar object) H1821+643 (z(sub em) = 0.297), obtained with the Space Telescope Imaging Spectrograph (STIS) and the Far Ultraviolet Spectroscopic Explorer (FUSE), to study the ionization and metallicity of an intervening O VI absorption line system at z(sub abs) = 0.1212. This absorber has the following notable properties: (1) Several galaxies are close to the sight line at the absorber redshift, including an actively star-forming galaxy at a projected distance of 144 h(sub 75)(exp -1) kpc. (2) There is a complex cluster of H I Ly(alpha) absorption lines near the O VI redshift, including at least five components spread over a velocity range of approximately 700 km s(exp -1). (3) The strongest Ly(alpha) line in the cluster appears to be composed of a mildly saturated component with a typical b-value blended with a remarkably broad component with b approximately equals 85 km s(exp -1). (4) The O VI absorption is not aligned with the strongest (saturated) H I absorption, but instead is well-aligned with the very broad component. (5) The only detected species (at the 4(sigma) level) are O VI and H I despite coverage of strong transitions of abundant elements (e.g., C II, C III, and C IV). Based on these constraints, we find that the absorption line properties can be produced in collisionally ionized gas with 10(exp 5.3) is equal to or less than T is equal to or less than 10(exp 5.6) K and -1.8 is equal to or less than [O/H] is equal to or less than -0.6. However, we find that photoionization is also viable if the pathlength l through the absorbing gas is long enough; simple photoionization models require 85 is equal to or less than l is equal to or less than 1900 kpc and -1.1 is equal to or less than [O/H] is equal to or less than -0.3. We briefly discuss how observations of X-ray absorption lines due to O VII and O VIII could be used, in principle, to break the ionization mechanism degeneracy, and we conclude with some comments regarding the nature of O VI absorbers.

Tripp, Todd M.↗