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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Lattice operators for scattering of particles with spin

We construct operators for simulating the scattering of two hadrons with spin on the lattice. Three methods are shown to give the consistent operators for P N, P V, V N and N N scattering, where P, V and N denote pseudoscalar, vector and nucleon. Explicit expressions for operators are given for all irreducible representations at lowest two relative momenta. Each hadron has a good helicity in the first method. The hadrons are in a certain partial wave L with total spin S in the second method. These enable the physics interpretations of the operators obtained from the general projection method. The correct transformation properties of the operators in all three methods are proven. Lastly, the total momentum of two hadrons is restricted to zero since parity is a good quantum number in this case.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

The forces of symmetry and the physical meaning of the Pauli exclusion principle

A mathematically strict analysis of the consequences of the requirement of wave function antisymmetry is presented. It is shown that the probability density for symmetric electron configurations is zero, i.e., these electron configurations in atoms are inaccessible owing to the action of fundamental forces termed by the author “the forces of symmetry”. As a consequence, a fundamentally new, in computational aspect, quantum chemistry can be developed. A previously reported hypothesis that forbids two electrons with the same spins to have equal potentials is confirmed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Recent Results on Hadron Spectroscopy and Charmonium from BESIII

pp-bar mass threshold enhancement is studied using the data sample of J/{psi} and y(2S) collected with BESIII detector in 2009. The enhancement is evident in J/{psi} radiative decay, which is consistent with BESII results. No significance narrow enhancement is observed in {psi}(2S) radiative decay. The structure of Xlpar;1835 is also confirmed in J/{psi} = {gamma}{eta}'{pi}{sub +}{pi}{sup -} at BESIII. The spin-singlet P-wave charmonium state h{sub c}(1P) is studied at BESIII, the mass spectra recoiling against the {pi}{sup 0} in the decay {psi}(2S) = {pi}{sup 0}h{sub c} both in h{sub c} inclusive decay and in the final states with a tagged E1-transition photon from h{sub c} {yields} {gamma}{eta}{sub r} are fitted to extract the number of hc signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Renormalization-group approach to Kohn-Luttinger superconductivity: Amplification of the pairing gap from ℓ 4 to ℓ

Here, we revisit the renormalization group (RG) analysis of the Kohn-Luttinger (KL) mechanism for superconductivity. The KL mechanism leads to superconductivity in a system with a repulsive bare interaction. The key ingredient is the screening effect that renders the induced interaction attractive in channels with nonzero angular momentum ℓ ≠ 0, thereby triggering the Bardeen-Cooper-Schrieffer (BCS) instability. According to the original argument, the resulting gap is exponentially small, with its exponent scaling as −ℓ 4 . However, the KL mechanism was originally formulated within perturbation theory, where the series is known to converge poorly in certain cases—most notably, for the 𝑝-wave paring gap induced by a repulsive 𝑠-wave contact interaction. This poor convergence may be attributed to a divergent integrand in a specific class of diagrams containing both the BCS logarithm and the Kohn anomaly, suggesting that one must resum the Kohn anomaly contributions separately from the BCS logarithm. In this work, we incorporate the Kohn anomaly contribution into the 𝛽 function of the RG equation governing the BCS instability near the Fermi surface. Our solution shows that the KL gap exponent is then proportional to −ℓ, indicating a significant enhancement of the KL mechanism beyond the previously known result. To illustrate this, we study the spin-triplet 𝑝-wave pairing gap arising from a repulsive 𝑠-wave contact interaction and compare our RG-based results with those obtained from the Bethe-Salpeter equation in perturbation theory.

nuclear matter in neutron stars↗
DOE OSTI2015

Light-front holographic QCD and emerging confinement

In this study we explore the remarkable connections between light-front dynamics, its holographic mapping to gravity in a higher-dimensional anti-de Sitter (AdS) space, and conformal quantum mechanics. This approach provides new insights into the origin of a fundamental mass scale and the physics underlying confinement dynamics in QCD in the limit of massless quarks. The result is a relativistic light-front wave equation for arbitrary spin with an effective confinement potential derived from a conformal action and its embedding in AdS space. This equation allows for the computation of essential features of hadron spectra in terms of a single scale. The light-front holographic methods described here give a precise interpretation of holographic variables and quantities in AdS space in terms of light-front variables and quantum numbers. This leads to a relation between the AdS wave functions and the boost-invariant light-front wave functions describing the internal structure of hadronic bound-states in physical spacetime. The pion is massless in the chiral limit and the excitation spectra of relativistic light-quark meson and baryon bound states lie on linear Regge trajectories with identical slopes in the radial and orbital quantum numbers. In the light-front holographic approach described here currents are expressed as an infinite sum of poles, and form factors as a product of poles. At large q 2 the form factor incorporates the correct power-law fall-off for hard scattering independent of the specific dynamics and is dictated by the twist. At low q 2 the form factor leads to vector dominance. The approach is also extended to include small quark masses. We briefly review in this report other holographic approaches to QCD, in particular top-down and bottom-up models based on chiral symmetry breaking. We also include a discussion of open problems and future applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Revealing the pseudogap in Sr 3 (Ru 0.985 Fe 0.015 ) 2 O 7 by optical spectroscopy

We report resistivity, magnetization, and optical spectroscopy study on single-crystal sample of Sr 3 (Ru 0.985 Fe 0.015 ) 2 O 7 . An upturn is observed in resistivity at about 30 K. Below 30 K, the dip in resistivity R(ω), the suppression in scattering rate 1/τ(ω), the peaklike feature in optical conductivity σ 1 (ω), and the remainder of spectral weight all suggest the formation of a pseudogap. In addition, one phonon peak at about 600cm –1 is distinguished at all temperatures, which has asymmetric line shape. Such asymmetric line shape can be fit by a Fano function, and the resulting Fano factor 1/q 2 and linewidth γ show significant increases below 30 K, giving further evidence for the formation of a pseudogap, which might originate from the partial k-space gap opening due to density wave instability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Study of phase decoherence in GeSn (8%) through measurements of the weak antilocalization effect

Alloying germanium with tin offers a means to modulate germanium's electronic structure, enabling a greater degree of control over quantum properties such as the retention of the phase or spin of the electron wave. However, the extent to which the presence of high dopant concentrations in GeSn alters these quantum behaviors is poorly understood. Here, we investigate the role of dopant concentrations on phase coherence through measurements of the weak antilocalization (WAL) effect at temperatures between 30 mK and 10 K in p-GeSn (8%) thin films, which were doped to a series of carrier densities on the order of 10 12 cm –2 . Phase coherence and spin–orbit lengths were extracted from the magnetoconductivities using the 2D Hikami–Larkin–Nagaoka model. Phase coherence lengths peaked at 577, 593, and 737 nm for the low-, mid-, and high-density samples, while upper limits on the spin–orbit lengths of less than 25 nm were relatively independent of carrier density and temperature. The phase coherence lengths increased as the temperature decreased but changed only minimally with carrier density, contrary to common models of temperature-dependent inelastic scattering. Saturation of the phase coherence lengths occurred below 600 mK. Based on these findings, intrinsically generated inelastic scattering mechanisms such as two-level systems or impurity band scattering likely contribute to phase decoherence in these alloys. Our results provide insight into the inelastic scattering mechanisms of GeSn, while suggesting a need for further investigation into phase decoherence mechanisms in doped group-IV alloys.

42 ENGINEERING↗
DOE OSTI2016

Relativistic dynamics, Green function and pseudodifferential operators

The central role played by pseudodifferential operators in relativistic dynamics is known very well. In this work, operators like the Schrodinger one (e.g., square root) are treated from the point of view of the non-local pseudodifferential Green functions. Starting from the explicit construction of the Green (semigroup) theoretical kernel, a theorem linking the integrability conditions and their dependence on the spacetime dimensions is given. Relativistic wave equations with arbitrary spin and the causality problem are discussed with the algebraic interpretation of the radical operator and their relation with coherent and squeezed states. Also we perform by means of pure theoretical procedures (based in physical concepts and symmetry) the relativistic position operator which satisfies the conditions of integrability: it is a non-local, Lorentz invariant and does not have the same problems as the “local”position operator proposed by Newton and Wigner. Physical examples, as zitterbewegung and rogue waves, are presented and deeply analyzed in this theoretical framework.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Spin-projected generalized Hartree-Fock method as a polynomial of particle-hole excitations

The past several years have seen renewed interest in the use of symmetry-projected Hartree-Fock for the description of strong correlations. Unfortunately, these symmetry-projected mean-field methods do not adequately account for dynamic correlation. Presumably, this shortcoming could be addressed if one could combine symmetry-projected Hartree-Fock with a many-body method such as coupled-cluster theory, but this is by no means straightforward because the two techniques are formulated in very different ways. However, we have recently shown that the singlet S 2 -projected unrestricted Hartree-Fock wave function can in fact be written in a coupled-cluster-like wave function. That is, the spin-projected unrestricted Hartree-Fock wave function can be written as a polynomial of a double-excitation operator acting on some closed-shell reference determinant. Here, we extend this result and show that the spin-projected generalized Hartree-Fock wave function (which has both S 2 and S z projection) is likewise a polynomial of low-order excitation operators acting on a closed-shell determinant and provide a closed-form expression for the resulting polynomial coefficients. The spin projection of the generalized Hartree-Fock wave function introduces connected triple and quadruple excitations which are absent when spin-projecting an unrestricted Hartree-Fock determinant. We include a few preliminary applications of the combination of this spin-projected Hartree-Fock and coupled-cluster theory to the Hubbard Hamiltonian and comment on generalizations of the methodology. Results here are not for production level, but a similarity-transformed theory that combines the two offers the promise of being accurate for both weak and strong correlation, and may offer significant improvements in the intermediate correlation regime where neither projected Hartree-Fock nor coupled cluster is particularly accurate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Asymmetric angular dependence of spin-transfer torques in CoFe/Mg-B-O/CoFe magnetic tunnel junctions

Using a first-principles noncollinear wave-function-matching method, we studied the spin-transfer torques (STTs) in CoFe/Mg-B-O/CoFe(001) magnetic tunnel junctions (MTJs), where three different types of B-doped MgO in the spacer are considered, including B atoms replacing Mg atoms (Mg{sub 3}BO{sub 4}), B atoms replacing O atoms (Mg{sub 4}BO{sub 3}), and B atoms occupying interstitial positions (Mg{sub 4}BO{sub 4}) in MgO. A strong asymmetric angular dependence of STT can be obtained both in ballistic CoFe/Mg{sub 3}BO{sub 4} and CoFe/Mg{sub 4}BO{sub 4} based MTJs, whereas a nearly symmetric STT curve is observed in the junctions based on CoFe/Mg{sub 4}BO{sub 3}. Furthermore, the asymmetry of the angular dependence of STT can be suppressed significantly by the disorder of B distribution. Such skewness of STTs in the CoFe/Mg-B-O/CoFe MTJs could be attributed to the interfacial resonance states induced by the B diffusion into MgO spacer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Two-dimensional incommensurate magnetic fluctuations in Sr2(Ru0.99Ti0.01)O4

We investigate the imaginary part of the wave vector dependent dynamic spin susceptibility in Sr2(Ru0:99Ti0:01)O4 as a function of temperature using neutron scattering. At T = 5 K, two-dimensional incommensurate (IC) magnetic fluctuations are clearly observed around Qc = (0:3; 0:3;L) up to approximately 60 meV energy transfer. We find that the IC excitations disperse to ridges around the (; ) point. Below 50 K, the energy and temperature dependent excitations are well described by the phenomenological response function for a Fermi liquid system with a characteristic energy of 4.0(1) meV. Although the wave vector dependence of the IC magnetic fluctuations in Sr2(Ru0:99Ti0:01)O4 is similar to that in the Fermi liquid state of the parent compound, Sr2RuO4, the magnetic fluctuations are clearly suppressed by the Ti-doping.

Iida, Kazuki↗
DOE OSTI2015

Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)

Anisotropic interactions present in three new nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs) have been characterized by continuous-wave (cw) and pulsed X-band EPR spectroscopies in solid FLP-hydroxylamine matrices at 100 K. Anisotropic g-tensor values and {sup 11}B, {sup 14}N, and {sup 31}P hyperfine coupling tensor components have been extracted from continuous-wave lineshape analyses, electron spin echo envelope modulation (ESEEM), and hyperfine sublevel correlation spectroscopy (HYSCORE) experiments with the help of computer simulation techniques. Suitable fitting constraints are developed on the basis of density functional theory (DFT) calculations. These calculations reveal that different from the situation in standard nitroxide radicals (TEMPO), the g-tensors are non-coincident with any of the nuclear hyperfine interaction tensors. The determination of these interaction parameters turns out to be successful, as the cw- and pulse EPR experiments are highly complementary in informational content. While the continuous-wave lineshape is largely influenced by the anisotropic hyperfine coupling to {sup 14}N and {sup 31}P, the ESEEM and HYSCORE spectra contain important information about the {sup 11}B hyperfine coupling and nuclear electric quadrupolar interaction. The set of cw- and pulsed EPR experiments, with fitting constraints developed by DFT calculations, defines an efficient strategy for the structural analysis of paramagnetic FLP adducts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Gluon fragmentation into quarkonium at next-to-leading order using FKS subtraction

We present the calculation at next-to-leading order (NLO) in a s of the fragmentation function of a gluon into heavy quarkonium in the color-octet spin-singlet S-wave channel. To calculate the real NLO corrections, we adapt a subtraction scheme introduced by Frixione, Kunszt, and Signer. Ultraviolet and infrared divergences in the real NLO corrections are calculated analytically by evaluating the phase-space integrals of the subtraction terms using dimensional regularization. The subtracted phase-space integrals are then evaluated in 4 space-time dimensions. The divergences in the virtual NLO corrections are also calculated analytically. After renormalization, all the divergences cancel. The NLO corrections significantly increase the fragmentation probability for a gluon into the spin-singlet quarkonium states η c and η b .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Quantum structure emerging from the transformation design of the Dirac equation

It is shown that a quantum structure can be created by a set of chosen constraint conditions that emerge from the transformation design of the Dirac equation in general relativity. As an explanation, the constraints that cause novel bound states with the quantization rule of a 2D Coulomb system are presented. The discussion in this paper provides a systematic way to look for constraints that generate a required quantization rule. -- Highlights: •We perform the transformation design of space and time for spin-1/2 matter waves. •A quantum rule could naturally emerge as constraints imposed on the Dirac equation itself. •New fermion states share the quantum spectrum of a 2D Coulomb system. •Transformation design uncovers a new exact solvable model. •A quantum spectrum can be created by a geometric structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Strong Spin–Charge Coupling and Its Manifestation in the Quasiparticle Structure, Cooper Instability, and Electromagnetic Properties of Cuprates

The Fermi excitation spectrum, the problem of Cooper instability, and the Londons magnetic field penetration depth in cuprate superconductors are considered using the unified conception based on accounting for the strong coupling between the spin of copper ions and holes at oxygen ions. This coupling leads to strong renormalization of the primary spectrum of oxygen holes with the formation of spin-polaron quasiparticles. Analysis of Cooper instability performed using the spin-polaron concept for different channels has shown that only the superconducting d-wave pairing occurs in the ensemble of spin-polaron quasiparticles, and there are no solutions corresponding to the s-wave pairing. It has been demonstrated that the superconducting d-wave pairing is not suppressed by the Coulomb repulsion of holes located at neighboring oxygen ions. This effect is due to peculiarities in the crystallographic structure of the CuO{sub 2} plane and the aforementioned strong spin–fermion coupling. As a result, such interaction of holes is omitted in the kernel of the integral equation for the superconducting order parameter with the d-wave symmetry. It has been shown the Hubbard repulsion of holes and their interaction for the second coordination sphere of the oxygen sublattice for actual intensities of the interaction do not suppress the d-wave type of superconductivity. For the spin-polaron ensemble, we have analyzed the dependence of the Londons magnetic field penetration depth on the temperature and hole concentration. It has been established that the peculiarities of this dependence are closely related to specific features of the spin-polaron spectrum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Magnetic Properties and Electronic Structures of Ar 3 U IV –L Complexes with Ar = C 5 (CH 3 ) 4 H – or C 5 H 5 – and L = CH 3 , NO, and Cl

Electronic structures and magnetic properties of the U 4+ complexes (C 5 Me 4 H) 3 UNO, (C 5 Me 4 H) 3 UCl, (C 5 H 5 ) 3 UCH 3 , and (C 5 H 5 ) 3 UCl are investigated by quantum chemical calculations. On the basis of wave function calculations including spin–orbit (SO) interactions, all complexes have nondegenerate nonmagnetic ground states. However, for L = CH 3 and Cl magnetic doublet excited states are very low in energy, rendering the magnetic susceptibility strongly temperature dependent above ca. 50–100 K. In contrast, (C 5 Me 4 H) 3 UNO exhibits temperature-independent paramagnetism even at room temperature. The calculated susceptibilities agree well with available experimental data. An analysis of the ground states and the magnetic behavior is performed using crystal-field (CF) models with parameters extracted from the ab initio calculations, and with the help of natural orbitals contributing to the electron density, generated from scalar relativistic and SO wave functions for the ground states and selected excited states. Electronic g-factors calculated from the CF models agree well with ab initio data. The U–NO bond order in (C 5 Me 4 H) 3 UNO decreases somewhat due to SO coupling, because U–NO bonding π orbitals with strong U 5f π character mix with nonbonding 5f δ orbitals under the SO interaction. This complex also exhibits pronounced multireference character. All complexes afford U-ligand 5f covalent character.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Coexistence of antiferromagnetism and topological superconductivity on the honeycomb lattice Hubbard model

In this report, motivated by the recent numerical simulations for doped t-J model on the honeycomb lattice, we study superconductivity of singlet and triplet pairing on the honeycomb lattice Hubbard model. We show that a superconducting state with coexisting spin-singlet and spin-triplet pairings is induced by the antiferromagnetic order near half filling. The superconducting state we obtain has a topological phase transition that separates a topologically trivial state and a nontrivial state with Chern number two. Possible experimental realization of such a topological superconductivity is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

OH{sup +} in astrophysical media: state-to-state formation rates, Einstein coefficients and inelastic collision rates with He

The rate constants required to model the OH{sup +} observations in different regions of the interstellar medium have been determined using state of the art quantum methods. First, state-to-state rate constants for the H{sub 2}(v = 0, J = 0, 1) + O{sup +}({sup 4} S) → H + OH{sup +}(X {sup 3}Σ{sup –}, v', N) reaction have been obtained using a quantum wave packet method. The calculations have been compared with time-independent results to assess the accuracy of reaction probabilities at collision energies of about 1 meV. The good agreement between the simulations and the existing experimental cross sections in the 0.01-1 eV energy range shows the quality of the results. The calculated state-to-state rate constants have been fitted to an analytical form. Second, the Einstein coefficients of OH{sup +} have been obtained for all astronomically significant rovibrational bands involving the X {sup 3}Σ{sup –} and/or A {sup 3}Π electronic states. For this purpose, the potential energy curves and electric dipole transition moments for seven electronic states of OH{sup +} are calculated with ab initio methods at the highest level, including spin-orbit terms, and the rovibrational levels have been calculated including the empirical spin-rotation and spin-spin terms. Third, the state-to-state rate constants for inelastic collisions between He and OH{sup +}(X {sup 3}Σ{sup –}) have been calculated using a time-independent close coupling method on a new potential energy surface. All these rates have been implemented in detailed chemical and radiative transfer models. Applications of these models to various astronomical sources show that inelastic collisions dominate the excitation of the rotational levels of OH{sup +}. In the models considered, the excitation resulting from the chemical formation of OH{sup +} increases the line fluxes by about 10% or less depending on the density of the gas.

79 ASTRONOMY AND ASTROPHYSICS↗