Search NASA⌕ Search

SEARCH · Search NASA

Results for “orbital degenerate”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Luther-Emery liquid and dominant singlet superconductivity in the hole-doped Haldane spin-1 chain

We investigate the pairing tendencies in the hole-doped Haldane spin-1 chain. To allow for doping, we extend the original spin chain Hamiltonian into a fermionic model involving a two-orbital Hubbard chain at intermediate or strong repulsive interaction strengths U and for degenerate orbitals. At half filling and large U, the ferromagnetic Hund's coupling, J H , generates effective spin-1 moments, with antiferromagnetic correlations between sites. Using large-scale density matrix renormalization group calculations, we accurately study the system's behavior under light hole-doping. For U = 1.6 in units of the noninteracting bandwidth and for J H /U ≳ 0.275, we find that singlet pairing dominates the long-distance physics, establishing this system as a promising platform for repulsively mediated superconductivity. We provide concrete examples of materials that could realize the physics described here. We also provide evidence that the system approaches a Luther-Emery liquid state at large system sizes, reminiscent of the behavior of doped one-orbital two-leg ladders at weak coupling, which also have superconducting tendencies. The numerically calculated central charge approaches one in the thermodynamic limit, indicating a single gapless mode as is expected for the Luther-Emery state. Exponents characterizing the power-law decays of singlet pair-pair and charge density-density correlations are determined, and found to approximately satisfy the Luther-Emery identity.

1-dimensional systems↗
DOE OSTI2025

Selective carboxylation of alkenes with CO 2 to form unsaturated carboxylic acid on Sc-exchanged MFI zeolite

Utilization of CO 2 in chemical synthesis as C1 carbon feedstock to introduce a carboxylic group into alkene is valuable for producing unsaturated carboxylic acids. Selective carboxylation of alkenes at targeted positions can be used to regulate the production of such specific unsaturated carboxylic acids or functionalize hydrocarbon plastics that possess residual C=C double bonds. In this study, we investigated the carboxylation of 1-butene and 2-butene (as representative alkene) with CO 2 on Sc-exchanged MFI zeolites using density functional theory calculations. Here, we find that similar to ethylene, the carboxylation of butene is also rate-limited by the β–H transfer. We examined carboxylation at the C1 and C2 positions of 1-butene and cis and trans isomers for 2-butene. Based on activation barriers of the β–H transfer, our results demonstrate that Sc-MFI zeolite preferably carboxylates at the terminal position of butene. In the case of 2-butene, carboxylation of the trans isomer is more favorable than the cis isomer. Furthermore, We show that the energy of degenerate orbitals of C, O and H atoms (involved in the β–H transfer) in the metallalactone ring regulates the activation energy of the β–H transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Second dome of superconductivity in YBa 2 Cu 3 O 7 at high pressure

Evidence is growing that a second dome of high-T c superconductivity can be accessed in the cuprates by increasing the doping beyond the first dome. Here, in this study, we use ab initio methods without invoking any free parameters, such as the Hubbard U, to reveal that pressure could turn YBa 2 ⁢Cu 3 ⁢O 7 into an ideal candidate for second dome superconductivity, displaying the predicted signature of strongly hybridized d x 2 -y 2 and d z 2 orbitals. Notably, pressure is found to induce a phase transition replacing the antiferromagnetic phases with an orbitally degenerate d-d phase. Our study suggests that the origin of the second dome is correlated with the oxygen-hole fraction in the CuO 2 planes and the collapse of the pseudogap phase.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory

Quantum mechanical calculations of core electron binding energies (CEBEs) are relevant to interpreting X-ray photoelectron spectroscopy (XPS). Orbital-optimized density functional theory (OO-DFT) accurately predicts K-edge CEBEs but is challenged by the presence of significant spin–orbit coupling (SOC) at L- and higher edges involving inner-shell orbitals with nonzero angular momentum. Here, to extend OO-DFT to L-edges and higher, our method utilizes scalar-relativistic, spin-restricted open-shell OO-DFT to construct a minimal, quasi-degenerate basis of core-hole states corresponding to a chosen inner-shell (e.g., ionizing all six possible 2p spin orbitals). Nonorthogonal configuration interaction (NOCI) is then used to obtain the matrix elements of the full Hamiltonian including SOC in this quasi-degenerate model space of determinants. Using a screened 1-electron SOC operator parametrized with the Dirac-Coulomb-Breit (DCB) Hamiltonian results in doublet splitting (DS) values for third row elements that are nearly in quantitative agreement with experiment. The resulting NOCI eigenvalues are shifted by the average of the (scalar) OO-DFT CEBEs to yield CEBEs (split by SOC) corrected for dynamic correlation. Comparing calculations on gas phase molecules with experimental results establishes that NO-QDPT with the SCAN functional (NO-QDPT/SCAN), using the DCB screened 1-electron SOC operator is accurate to about 0.2 eV for L-edge CEBEs of molecules containing third row atoms. However, this NO-QDPT approach becomes less accurate for fourth-row elements starting in the middle of the 3d transition metal series, with errors increasing as atomic number increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

An orbital strategy for regulating the Jahn–Teller effect

ABSTRACT The Jahn–Teller effect (JTE) arising from lattice–electron coupling is a fascinating phenomenon that profoundly affects important physical properties in a number of transition-metal compounds. Controlling JT distortions and their corresponding electronic structures is highly desirable to tailor the functionalities of materials. Here, we propose a local coordinate strategy to regulate the JTE through quantifying occupancy in the ${{d}_{{{z}^2}}}$ and ${{d}_{{{x}^2} - {{y}^2}}}$ orbitals of Mn and scrutinizing the symmetries of the ligand oxygen atoms in MnO6 octahedra in LiMn2O4 and Li0.5Mn2O4. The effectiveness of such a strategy has been demonstrated by constructing P2-type NaLixMn1–xO2 oxides with different Li/Mn ordering schemes. In addition, this strategy is also tenable for most 3d transition-metal compounds in spinel and perovskite frameworks, indicating the universality of local coordinate strategy and the tunability of the lattice–orbital coupling in transition-metal oxides. This work demonstrates a useful strategy to regulate JT distortion and provides useful guidelines for future design of functional materials with specific physical properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

A review of cometary sciences

This paper presents an elementary description of comets and their nature. It deals with the contribution from comets to the solid particles that produce the Zodiacal Light and discusses the possibility that some comets in short-period orbits may degenerate into asteroids. The evidence suggests that this may well have happened for the Trojan and other of the outer asteroids but that the near-earth asteroids and the meteorites are largely not cometary in origin. The last section of the paper deals with the possible nature of comets and their origin such that some might become superficially indistinguishable from asteroids. Space missions are clearly needed, to answer some of these basic questions.

Whipple, F. L.↗
NASA NTRS1995

Galactic oscillator symmetry

Riemann ellipsoids model rotating galaxies when the galactic velocity field is a linear function of the Cartesian coordinates of the galactic masses. In nuclear physics, the kinetic energy in the linear velocity field approximation is known as the collective kinetic energy. But, the linear approximation neglects intrinsic degrees of freedom associated with nonlinear velocity fields. To remove this limitation, the theory of symplectic dynamical symmetry is developed for classical systems. A classical phase space for a self-gravitating symplectic system is a co-adjoint orbit of the noncompact group SP(3,R). The degenerate co-adjoint orbit is the 12 dimensional homogeneous space Sp(3,R)/U(3), where the maximal compact subgroup U(3) is the symmetry group of the harmonic oscillator. The Hamiltonian equations of motion on each orbit form a Lax system X = (X,F), where X and F are elements of the symplectic Lie algebra. The elements of the matrix X are the generators of the symplectic Lie algebra, viz., the one-body collective quadratic functions of the positions and momenta of the galactic masses. The matrix F is composed from the self-gravitating potential energy, the angular velocity, and the hydostatic pressure. Solutions to the hamiltonian dynamical system on Sp(3,R)/U(3) are given by symplectic isospectral deformations. The Casimirs of Sp(3,R), equal to the traces of powers of X, are conserved quantities.

Rosensteel, George↗
NASA NTRS1988

Symmetry and equivalence restrictions in electronic structure calculations

A simple method for obtaining MCSCF orbitals and CI natural orbitals adapted to degenerate point groups, with full symmetry and equivalnece restrictions, is described. Among several advantages accruing from this method are the ability to perform atomic SCF calculations on states for which the SCF energy expression cannot be written in terms of Coulomb and exchange integrals over real orbitals, and the generation of symmetry-adapted atomic natural orbitals for use in a recently proposed method for basis set contraction.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2021

A Real-time View of Orbital Evolution in HM Cancri

HM Cancri is a double-degenerate binary with the shortest orbital period presently known. The 5.36 minute period is seen as a large amplitude, soft X-ray modulation, likely resulting from a hot-spot produced by direct impact accretion. With such a7short orbital period it is expected to have a gravitational wave luminosity comparable8to or larger than that in the X-ray, and its orbital frequency is known to be increasing9at a rate consistent with the expected loss of angular momentum due to gravitational radiation. We use recent Neutron Star Interior Composition Explorer(NICER) observations to extend its long-term X-ray timing baseline to almost 20 yr. Phase coherent timing of these new data combined with existing Chandra data demonstrates conclusively that the rate of orbital frequency increase is slowing, and we measure a non-zero f0=8.95 ± 1.4 x 1027 Hz s2, to our knowledge the first such measurement of its kind for any compact astrophysical binary. With the simultaneous high precision measurement of f0= 3.557 ± 0.005 x 1016 Hz s1, we estimate that the system17will reach its maximum orbital frequency of fmax 3.1172091 mHz in 1,260 ± 200 yr, indicating that the system is close to its epoch of maximum orbital frequency. Assuming mass transfer is conservative, the measurement of f<0 implies that the20accretion rate from the donor is growing, with 5.4 x 1010<M2<4.0 x 1010 M⊙yr2. Further quantitative comparisons with theoretical models should enable more precise inferences regarding its current evolutionary state.

White dwarfs↗
NASA NTRS1985

A catalogue of potentially bright close binary gravitational wave sources

This is a current print-out of results of a survey, undertaken in the spring of 1985, to identify those known binary stars which might produce significant gravitational wave amplitudes at earth, either dimensionless strain amplitudes exceeding a threshold h = 10(exp -21), or energy fluxes exceeding F = 10(exp -12) erg cm(exp -2) s(exp -1). All real or putative binaries brighter than a certain limiting magnitude (calculated as a function of primary spectral type, orbital period, orbital eccentricity, and bandpass) are included. All double degenerate binaries and Wolf-Rayet binaries with known or suspected orbital periods have also been included. The catalog consists of two parts: a listing of objects in ascending order of Right Ascension (Equinox B1950), followed by an index, listing of objects by identification number according to all major stellar catalogs. The object listing is a print-out of the spreadsheets on which the catalog is currently maintained. It should be noted that the use of this spreadsheet program imposes some limitations on the display of entries. Text entries which exceed the cell size may appear in truncated form, or may run into adjacent columns. Greek characters are not available; they are represented here by the first two or three letters of their Roman names, the first letter appearing as a capital or lower-case letter according to whether the capital or lower-case Greek character is represented. Neither superscripts nor subscripts are available; they appear here in normal position and type-face. The index provides the Right Ascension and Declination of objects sorted by catalogue number.

Webbink, Ronald F.↗
NASA NTRS1989

Evolution of wide binary millisecond pulsars in globular clusters

The evolution of a binary radio pulsar in a wide orbit about a low-mass degenerate dwarf companion in a globular cluster environment is investigated. An extensive series of numerical scattering experiments is used to study encounters between such a pulsar and passing cluster field stars. A wide range of initial orbital periods from 3 to 1000 days is considered with a corresponding range of masses for the degenerate dwarf companions. The calculative results are summarized in the form of scattering cross sections. In particular, cross sections are presented for three final 'channels' in which the end product of the encounter is an isolated neutron star. Cross sections for inducing various orbital eccentricities into initially circular orbits are also derived. The implications of the results for the formation of the single millisecond pulsars in M28 and M15 and for the nearly circular obit of the M4 binary radio pulsar are discussed.

Rappaport, S.↗
NASA NTRS1979

Synchronous rotation in magnetic X-ray binaries

AM Herculis is thought to be a binary stellar system that contains an accreting magnetic degenerate dwarf whose rotation is synchronous with the orbital period. This synchronism is remarkable, particularly because of the small moment of inertia of a degenerate dwarf and the large specific angular momentum of the accreted matter. This paper demonstrates that ohmic dissipation from the magnetic interaction of the stars is capable of bringing about exact synchronism, provided that some other process has brought the rotation period of the degenerate dwarf to the same order of magnitude as the orbital period. It is also shown that magnetostatic interaction in the synchronous state leads to oscillatory drifts in phase about exact synchronism with periods of approximately 1-10 yr. These phase drifts could manifest themselves in long-term periodic variability in the X-ray or optical properties of the source. Accretion torques could excite such oscillatory motions but need not disrupt synchronism once it has been established.

Joss, P. C.↗
DOE OSTI2026

Violent mergers revisited: The origin of the fastest stars in the Galaxy

Binary systems of two carbon-oxygen white dwarfs are one of the most promising candidates for the progenitor systems of Type Ia supernovae. Violent mergers, where the primary white dwarf ignites when the secondary white dwarf smashes into it while being disrupted on its last orbit, were the first double degenerate merger scenario proposed that ignites dynamically. However, violent mergers likely contribute only a few percent to the total Type Ia supernova rate and do not yield normal Type Ia supernova light curves. Here we revisit the scenario, simulating a violent merger with better methods and, in particular, a more accurate treatment of the detonation. We find good agreement with previous simulations but with one critical difference: The secondary white dwarf being disrupted and accelerated towards the primary white dwarf and impacted by its explosion does not fully burn, and its core survives as a bound object. The explosion leaves behind a 0.16 M ⊙ star travelling 2800 km/s, making it an excellent (and so far the only) candidate to explain the origin of the fastest observed hypervelocity stars. We also show that before the explosion, 5 × 10 −3 M ⊙ of material predominantly consisting of helium, carbon, and oxygen had already been ejected at velocities above 1000 km/s. Finally, we argue that if a violent merger made the hypervelocity stars D6-1 and D6-3 and violent mergers require the most massive primary white dwarfs in binaries of two carbon-oxygen white dwarfs, there has to be a much larger population of white dwarf mergers with slightly lower mass primary white dwarfs. Because this population likely represents ≫10% of the Type Ia supernovae rate, it can essentially only give rise to normal Type Ia supernovae.

Astronomy and AstroPhysics↗
NASA NTRS1995

Astrophysics with Pulsar/Main Sequence Star Binaries

Until very recently, all known radio pulsars in binary orbits had as companions old, degenerate stars, either neutron stars or white dwarfs. In this talk we introduce a new class of binary radio pulsars having as companions young, massive stars. Concentrating on one system in particular, we show that these systems open a new phase space for studying a variety of physical phenomena, including post-Keplerian dynamics, physics of stellar winds and interiors, and binary evolution theory.

Arecibo Telescope↗
NASA NTRS1989

Three very cool degenerate stars in Luyten common proper motion binaries - Implications for the age of the galactic disk

During the course of a spectroscopic study of Luyten common proper motion (CPM) stars, spectrophotometric observations have been obtained of three binaries containing degenerate stars with estimated absolute magnitudes M(V) of about 16. Each of the three pairs consists of a yellow degenerate star primary and a DC 13 + secondary 1.4-2.3 mag fainter. One of the primary stars is spectral class DC 7, another is a sharp-lined DA 8, and the third shows peculiar broad absorption features which we interpret as pressure-shifted C2 Swan bands. The LP 701 - 69/70 system has survived for over 8 billion years without disruption by passing stars, despite its 1500 a.u. orbital major axis. The three cool degenerate companions nearly double the available sample of stars at the low-luminosity terminus of the white dwarf cooling sequence. These findings appear consistent with the conclusion that degenerate stars in the old disk population have not had time to evolve to a luminosity fainter than M(V) about 16.2.

Hintzen, Paul↗
NASA NTRS2002

Evidence for Orbital Decay of RX J1914.4+2456: Gravitational Radiation and the Nature of the X-Ray Emission

RX J1914.4+2456 is a candidate double-degenerate binary (AM CVn) with a putative 569 s orbital period. If this identification is correct, then it has one of the shortest binary orbital periods known, and gravitational radiation should drive the orbital evolution and mass transfer if the binary is semi-detached. Here we report the results of a coherent timing study of the archival ROSAT data for RX J1914.4+2456. We performed a phase coherent timing analysis using all five ROSAT observations spanning a four-year period. We demonstrate that all the data can be phase connected, and we show that the 1.756 mHz orbital frequency is increasing at a rate of 1.5 +/- 0.4 x 10(exp -17) Hz/s consistent with the expected loss of angular momentum from the binary system via gravitational radiation. In addition to providing evidence for the emission of gravitational waves, our measurement of the orbital v(dot) constrains models for the X-ray emission and the nature of the secondary. If stable mass accretion drives the X-ray flux, then a positive v(dot) is inconsistent with a degenerate donor. A helium burning dwarf is compatible if indeed such systems can have periods as short as that of RX J1914.4+2456, an open theoretical question. Our measurement of a positive v(dot) is consistent with the unipolar induction model of Wu et al. which does not require accretion to drive the X-ray flux. We discuss how future timing measurements of RX J1914.4+2456 (and systems like it) with for example, Chandra and XMM-Newton, can provide a unique probe of the interaction between mass loss and gravitational radiation. We also discuss the importance of such measurements in the context of gravitational wave detection from space, such as is expected in the future with the LISA mission.

Strohmayer, Tod E.↗
NASA NTRS2003

Phase Coherent Timing of RX J0806.3+1527 with ROSAT and CHANDRA

RX 50806.3+1527 is an ultra-compact, double degenerate binary with the shortest known orbital period (321.5 s). Hakala et.al., have recently reported new optical measurements of the orbital frequency of the source which indicate that the frequency has increased over the approx.= 9 years since the earliest ROSAT observations. They find two candidate solutions for the long term change in the frequency; nu approx. = 3 or 6 x 10(exp -16)Hz/s. Here we present the results of a phase coherent timing study of the archival ROSAT and Chandra data for RX 50806.3+1527 in the light of these new constraints. We find that the ROSAT - Chandra timing data are consistent with both of the solutions reported by Hakala et al., but that the higher nu = 6.1 x 10(exp -16)Hz/s solution is favored at the approx. 97% level. This large a nu can be accomodated by an approx. = 1 solar mass detached double degenerate system powered in the X-ray by electrical energy. With such a large nu the system provides a unique opportunity to explore the interaction of gravitational radiation and electromagnetic torques on the evolution of an ultracompact binary.

Strohmayer, Tod E.↗