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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.

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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Contact interaction in an unitary ultracold Fermi gas

An ultracold Fermi atomic gas at unitarity presents universal properties that in the dilute limit can be well described by a contact interaction. By employing a guiding function with correct boundary conditions and making simple modifications to the sampling procedure we are able to calculate the properties of a true contact interaction with the diffusion Monte Carlo method. The results are obtained with small variances. Our calculations for the Bertsch and contact parameters are in excellent agreement with published experiments. The possibility of using a more faithful description of ultracold atomic gases can help uncover additional features of ultracold atomic gases. In addition, this work paves the way to perform quantum Monte Carlo calculations for other systems interacting with contact interactions, where the description using potentials with finite effective range might not be accurate.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Isotropic Superconducting Gaps with Enhanced Pairing on Electron Fermi Surfaces in FeTe0.55Se0.45

We used angle-resolved photoemission spectroscopy to reveal directly the momentum distribution of the superconducting gap in FeTe{sub 1-x}Se{sub x}, which has the simplest structure of all Fe-based superconductors. We found isotropic superconducting gaps on all Fermi surfaces whose sizes can be fitted by a single gap function derived from a strong coupling approach, promoting local antiferromagnetic exchange interactions as a serious candidate for the pairing origin.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Cosmology constrains gravitational four-fermion interaction

If torsion exists, it generates gravitational four-fermion interaction (GFFI). This interaction gets dominating on the Planck scale. If one confines to the regular, axial-axial part of this interaction, the results do not comply with the Friedmann-Robertson-Walker (FRW) cosmology for the spatial flat or closed Universe. In principle, the anomalous, vector-vector interaction could restore the agreement.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals

Most widely used density functional approximations suffer from self-interaction error, which can be corrected using the Perdew–Zunger (PZ) self-interaction correction (SIC). We implement the recently proposed size-extensive formulation of PZ-SIC using Fermi–Löwdin Orbitals (FLOs) in real space, which is amenable to systematic convergence and large-scale parallelization. Here, we verify the new formulation within the generalized Slater scheme by computing atomization energies and ionization potentials of selected molecules and comparing to those obtained by existing FLOSIC implementations in Gaussian based codes. The results show good agreement between the two formulations, with new real-space results somewhat closer to experiment on average for the systems considered. We also obtain the ionization potentials and atomization energies by scaling down the Slater statistical average of SIC potentials. The results show that scaling down the average SIC potential improves both atomization energies and ionization potentials, bringing them closer to experiment. Finally, we verify the present formulation by calculating the barrier heights of chemical reactions in the BH6 dataset, where significant improvements are obtained relative to Gaussian based FLOSIC results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Spontaneous symmetry breaking in quasi one dimension

Electronic charge and spin separation leading to charge density wave and spin density wave is well established in one dimension in the presence and absence of Coulomb interaction. We start from quasi one dimension and show the possibility of such a transition in quasi one dimension as well as in two dimensions by going to a regime where it can be shown for electrons that just interact via Fermi statistics. Such density waves arise due to internal symmetry breaking in a many fermion quantum system. We can extend this result to very wide rings with infinitely many electrons including Coulomb interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Chiral symmetry, massive gluons and confinement

It is quite difficult to obtain non-trivial chiral symmetry breaking solutions for the quark gap equation in the presence of dynamically generated gluon masses. An effective confining propagator has recently been proposed by Cornwall in order to solve this problem. We study phenomenological consequences of this approach, showing its compatibility with the experimental data. We argue that this confining propagator should be restricted to a small region of momenta, leading to effective four-fermion interactions at low energy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

NEUTRINO, γ -RAY, AND COSMIC-RAY FLUXES FROM THE CORE OF THE CLOSEST RADIO GALAXIES

The closest radio galaxies; Centaurus A (Cen A), M87, and NGC 1275, have been detected from radio wavelengths to TeV γ -rays, and also studied as high-energy neutrino and ultra-high-energy cosmic-ray (UHECR) potential emitters. Their spectral energy distributions (SEDs) show a double-peak feature, which is explained by a synchrotron self-Compton (SSC) model. However, TeV γ -ray measured spectra could suggest that very-high-energy γ -rays might have a hadronic origin. We introduce a lepto-hadronic model to describe the broadband SED; from radio to sub-GeV photons as synchrotron SSC emission and TeV γ -ray photons as neutral pion decay resulting from p γ interactions occurring close to the core. These photo-hadronic interactions take place when Fermi-accelerated protons interact with the seed photons around synchrotron SSC peaks. Obtaining a good description of the TeV γ -ray fluxes, first, we compute neutrino fluxes and events expected in the IceCube detector and, second, we estimate UHECR fluxes and the event rate expected in Telescope Array, Pierre Auger, and HiRes observatories. Within this scenario, we show that the expected high-energy neutrinos cannot explain the astrophysical flux observed by IceCube, and the connection with UHECRs observed by Auger experiment around Cen A might be possible only considering a heavy nuclei composition in the observed events.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation

Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary transformation to localized orbitals called Fermi-Löwdin orbitals. This formulation, called the FLOSIC method, simplifies PZ-SIC calculations and was implemented self-consistently using a Jacobi-like (FLOSIC-Jacobi) iteration scheme. In this work we implement the FLOSIC approach using the Krieger-Li-Iafrate (KLI) approximation to the optimized effective potential (OEP). We compare the results of present FLOSIC-KLI approach with FLOSIC-Jacobi scheme for atomic energies, atomization energies, ionization energies, barrier heights, polarizability of chains of hydrogen molecules etc. to validate the FLOSIC-KLI approach. The FLOSICKLI approach, which is within the realm of Kohn-Sham theory, predicts smaller energy gaps between frontier orbitals due to the lowering of eigenvalues of the lowest unoccupied orbitals. Results show that atomic energies, atomization energies, ionization energy as an absolute of highest occupied orbital eigenvalue, and polarizability of chains of hydrogen molecules between the two methods agree within 2%. Lastly the FLOSIC-KLI approach is used to determine the vertical ionization energies of water clusters.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Predicting magnetic properties of single-molecule magnets from self-interaction-free density-functional theory (Final Report)

In this project we investigated electronic structure of an intermediate-sized copper-based molecule and magnetic and hyperfine properties of several small non-magnetic and magnetic molecules including transition-metal elements by applying self-interaction corrections to density functional theory (DFT). In a sufficient number of cases, DFT-calculated electronic structure and magnetic properties of single-molecule magnets qualitatively differ from corresponding experimental data. This is partly due to self-interacting electrons within the DFT formalism. Recently, an efficient method to correct the self-interactions was proposed, i.e., Fermi-Lowdin prbital (FLO) based self-interaction corrected (SIC) methodology, within DFT. Henceforth, this method is referred to as FLO-SIC method which exists in FLOSIC code. We used this FLO-SIC method for our studies of electronic structure and magnetic and hyperfine properties of small magnetic molecules and non-magnetic molecules. Our study will provide insight into predictions of magnetic properties of single-molecule magnets where self-interaction corrections play a critical role. There are two components of this project. In the first work, we studied the electronic structure of a planar mononuclear Cu-based molecule in two oxidation states, using DFT with the FLO-SIC method. We chose this system because it is small enough and it includes a transition metal element. We found that the standard FLO-SIC method takes too much compute time even for the small transition-metal molecule and so we slightly modified the method in order to expedite the process. In the dianionic state, we found that the FLO-SIC spin density agrees quantitatively with accurate quantum chemistry methods, while DFT spin density without self-interaction corrections are severely deviated from the quantum chemistry methods. We also showed that the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the dianionic state is larger than that of the monoanionic state. This result is consistent with experimental data. In the second work, we investigated how the interaction between the electron spin and nuclear spin is affected by electron self-interactions within small non-magnetic and magnetic molecules. Such an interaction is called hyperfine interaction. For molecules without significant orbital angular momentum, the hyperfine interaction consists of Fermi contact and dipolar interaction terms. Since the Fermi contact term depends on electron spin density at the nuclear site, it would be highly affected by self-interaction corrections. Therefore, we calculated the hyperfine interaction for the small molecules using DFT with the slightly modified expedited FLO-SIC method which was obtained in the first work, and compared the results to experimental data and DFT calculations without self-interaction corrections. We found significant improvement of the Fermi contact term computed using the FLO-SIC method for small magnetic molecules. Overall, the first and second work provided positive outlook of application of the FLO-SIC method to magnetic molecules and systems including transition-metal elements.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

The pursuit of controlled magnetism in semiconductors has been a persisting goal in condensed matter physics. Recently, Vene (phosphorene, arsenene and antimonene) has been predicted as a new class of 2D-semiconductor with suitable band gap and high carrier mobility. In this work, we investigate the edge magnetism in zigzag puckered Vene nanoribbons (ZVNRs) based on the density functional theory. The band structures of ZVNRs show half-filled bands crossing the Fermi level at the midpoint of reciprocal lattice vectors, indicating a strong Peierls instability. To remove this instability, we consider two different mechanisms, namely, spin density wave (SDW) caused by electron-electron interaction and charge density wave (CDW) caused by electron-phonon coupling. We have found that an antiferromagnetic Mott-insulating state defined by SDW is the ground state of ZVNRs. In particular, SDW in ZVNRs displays several surprising characteristics:1) comparing with other nanoribbon systems, their magnetic moments are antiparallelly arranged at each zigzag edge and almost independent on the width of nanoribbons; 2) comparing with other SDW systems, its magnetic moments and band gap of SDW are unexpectedly large, indicating a higher SDW transition temperature in ZVNRs; 3) SDW can be effectively modified by strains and charge doping, which indicates that ZVNRs have bright prospects in nanoelectronic device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Graphene with adatoms: Tuning the magnetic moment with an applied voltage

We show that, in graphene with a small concentration of adatoms, the total magnetic moment μ{sub T} can be switched on and off by varying the Fermi energy E{sub F}, either by applying a gate voltage or by suitable chemical doping. Our calculation is carried out using a simple tight-binding model described previously, combined with a mean-field treatment of the electron-electron interaction on the adatom. The values of E{sub F} at which the moment is turned on or off are controlled by the strength of the hopping between the graphene sheet and the adatom, the on-site energy of the adatom, and the strength of the electron-electron correlation energy U. Our result is qualitatively consistent with recent experiments [R. R. Nair et al., Nat. Commun. 4, 2010 (2013)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A 9.2-GHz clock transition in a Lu(II) molecular spin qubit arising from a 3,467-MHz hyperfine interaction

Spins in molecules are particularly attractive targets for next-generation quantum technologies, enabling chemically programmable qubits and potential for scale-up via self-assembly. Here, we report observation of one of the largest hyperfine interactions for a molecular system, A iso = 3467±50 MHz, along with an associated clock transition of unprecedented magnitude. This is achieved through chemical control of the degree of s-orbital mixing into the spin-bearing d-orbital associated with a series of spin-½ La(II) and Lu(II) complexes. Increased s-orbital character reduces spin-orbit coupling and enhances the electron-nuclear Fermi contact interaction. Both outcomes are advantageous for quantum applications: the former reduces spin-lattice relaxation, while the latter maximizes the hyperfine interaction that, in turn, generates a 9 gigahertz clock transition, leading to an increase in phase memory time from 1.0±0.4 to 12±1 microseconds for one of the Lu(II) complexes. Furthermore, these findings suggest strategies for development of molecular quantum technologies, akin to trapped ion systems.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Quasiparticle-phonon interaction in the theory of finite Fermi systems

Within the Green's function method and on the basis of the method developed by V.A. Khodel for analyzing anharmonic effects, effects of quasiparticle-phonon interaction in the second order in the amplitude of phonon production are studied in two problems as a natural development of A.B. Migdal's theory of finite Fermi systems. Transitions between excited states and static moments of magic and nonmagic nuclei in excited states, each of which is described in the random-phase approximation, are considered. The results for this problem are found to differ considerably from those in the quasiparticle random-phase approximation. The inclusion of all second-order anharmonic effects in the extended theory of finite Fermi systems that extends the standard theory of finite Fermi systems to the case of taking into account quasiparticle-phonon interaction in order to describe excited states, but which does not take into account all such effects, is also considered. They are taken into account at a level that makes it possible to calculate static moments of odd nuclei-more precisely, the respective equation for the vertex function, which, in the theory of finite Fermi systems, is a basic ingredient that describes the interaction of a nucleus with an external field, is derived. Some numerical results obtained within the recently implemented self-consistent version of the extended theory of finite Fermi systems are also presented for 15 stable and unstable tin isotopes. These results give sufficient grounds to conclude that phenomenological systematics are inapplicable to giant dipole resonances in neutron-rich isotopes. The cross sections for radiative neutron capture that are calculated by usingmicroscopic strength functions for the neutron-rich isotopes 132Sn and 150Sn differ strongly from the cross sections calculated on the basis of a phenomenological description of giant dipole resonances. These results are of paramount importance for astrophysics and for the theory of nuclear data for reactors since they highlight the inapplicability of phenomenological systematics to giant dipole resonances and the need for self-consistent calculations for neutron-rich nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Variational wavefunction for multi-species spinful fermionic superfluids and superconductors

We introduce a new fermionic variational wavefunction, generalizing the Bardeen–Cooper–Schrieffer (BCS) wavefunction, which is suitable for interacting multi-species spinful systems and sustaining superfluidity. Applications range from quark matter to the high temperature superconductors. A wide class of Hamiltonians, comprising interactions and hybridization of arbitrary momentum dependence between different fermion species, can be treated in a comprehensive manner. This is the case, as both the intra-species and the inter-species interactions are treated on equally rigorous footing, which is accomplished via the introduction of a new quantum index attached to the fermions. The index is consistent with known fermionic physics, and allows for heretofore unaccounted fermion–fermion correlations. We have derived the finite temperature version of the theory, thus obtaining the renormalized quasiparticle dispersion relations, and we discuss the appearance of charge and spin density wave order. We present numerical solutions for two electron species in 2 dimensions. Based on these solutions, we show that, for equivalent spin up and down fermions, the Fermi occupation factor (per spin) equals 1/2 deep in the Fermi sea. This constitutes a unique experimental prediction of the theory, both for the normal and superfluid states. Interestingly, this result, obtained in the thermodynamic limit, is consistent with Fermi occupation factor (in-)equalities for finite systems of electrons, derived (in a different context) by Borland and Dennis (1972) and by Altunbulak and Klyachko (2008)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Ten-valley excitonic complexes in charge-tunable monolayer WSe 2

Excitons dominate the optical response of two-dimensional (2D) semiconductors. Strong interactions produce peculiar excitonic complexes, which provide a testing ground for exciton and quantum many-body theories. Here, we report a hitherto unobserved many-body exciton that emerges upon filling both the K and Q valleys of WSe 2 . We optically probe the exciton landscape using charge-tunable devices with unusually thin dielectrics that facilitate doping up to several 10 13 cm −2 . We observe the emergence of the thermodynamically stable complex when 10 valleys are electrostatically filled. We gain insight into its physics using magneto-optical measurements. Our results are well-described by a model where the number of distinguishable Fermi seas interacting with the photoexcited electron-hole pair defines the complex’s behavior. In addition to expanding the repertoire of excitons in 2D semiconductors, this complex could probe the limit of exciton models and answer open questions about screened Coulomb interactions in 2D semiconductors.

M exciton↗
DOE OSTI2015

Unexpected manifestation of quark condensation

A comparative analysis of some quark ensembles governed by a four-fermion interaction is performed. Arguments in support of the statement that the presence of a gas-liquid phase transition is a feature peculiar to them are adduced. The instability of small quark droplets is discussed and is attributed to the formation of a chiral soliton. The stability of baryon matter is due to a mixed phase of the vacuum and baryon matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Phase structure of quark systems in models with four-fermion interaction

The features of a hot and dense gas of quarks that are considered as quasiparticles of a model Hamiltonian with four-fermion interaction are studied. Adapted to the Nambu-Jona-Lasinio model, this approach allows us to accommodate a phase transition similar to the nuclear liquid-gas one. Arguments are given in favor of the statement that a plausible scenario of (partial) chiral-symmetry restoration (even at zero temperature) in such a system could be a mixed phase of the vacuum and normal baryonic matter. The properties of the transition layer separating the two media in question are also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗