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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Two-magnon Raman scattering in dielectric and superconducting YBa{sub 2}Cu{sub 3}O{sub 6+x} crystals

Two-magnon Raman scattering in dielectric, as well as superconducting, YBa{sub 2}Cu{sub 3}O{sub 6+x} single crystals with mobile oxygen content x = 0.2-0.7 and superconducting transition temperature T{sub c} = 0-74 K is studied in detail. Doping with oxygen in the range of x = 0.2-0.5 leads to two-magnon scattering peak broadening and a shift in the spectral position of the peak towards lower energies. The most significant qualitative changes in two-magnon scattering in YBa{sub 2}Cu{sub 3}O{sub 6+x} crystals are observed in a narrow oxygen concentration range near x = 0.7. This is explained by a considerable decrease in the correlation length {xi}{sub AF} of antiferromagnetic (AF) correlations upon an increase in the concentration of free carriers. For instance, doping is accompanied with a reduction of {xi}{sub AF} to values of several lattice constants a for x {approx} 0.7, a transition to the regime of short-range AF order, and local scattering of light from a small AF cluster with a size of 3 x 4 lattice constants. An increase in the free charge carrier concentration destroys the short-range AF order in a narrow range of the stoichiometry index near x = 0.7. Experimental data also indicate heterogeneity of cuprate planes at microscopic level, which leads to coexistence of superconducting and AF regions in YBa{sub 2}Cu{sub 3}O{sub 6+x} super-conducting crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Nematic order of spin structures of clusters in the hubbard model

The possibility of interpreting the normal pseudogap state of cuprates as a result of the formation of spin and charge structures is investigated for solutions of the Hubbard model of a finite 2D cluster based on the mean field method. The iterative self-consistency procedure reduces the initial uncorrelated spin distributions to stable structures. The Fourier components of the charge and spin distributions in such structures have peaks for characteristic incommensurate quasi-momenta depending on the doping. It is shown that for any doping, the density of states of the system has a sharp minimum (pseudogap) at the Fermi level. This emergence of the gap just at the Fermi level is a property typical of not only the superconducting state, but also the normal state of spin glasses. The characteristics of the Fermi surface averaged over the implemented structures and the properties of quasiparticles in the nodal and antinodal regions of the quasi-momentum are considered.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Effect of hole doping on the electronic structure and the Fermi surface in the Hubbard model within norm-conserving cluster pertubation theory

The concentration dependences of the band structure, spectral weight, density of states, and Fermi surface in the paramagnetic state are studied in the Hubbard model within cluster pertubation theory with 2 Multiplication-Sign 2 clusters. Representation of the Hubbard X operators makes it possible to control conservation of the spectral weight in constructing cluster perturbation theory. The calculated value of the ground-state energy is in good agreement with the results obtained using nonperturbative methods such as the quantum Monte Carlo method, exact diagonalization of a 4 Multiplication-Sign 4 cluster, and the variational Monte Carlo method. It is shown that in the case of hole doping, the states in the band gap (in-gap states) lie near the top of the lower Hubbard band for large values of U and near the bottom of the upper band for small U. The concentration dependence of the Fermi surface strongly depends on hopping to second (t Prime ) and third (t Double-Prime ) neighbors. For parameter values typical of HTSC cuprates, the existence of three concentration regions with different Fermi surfaces is demonstrated. It is shown that broadening of the spectral electron density with an energy resolution typical of contemporary ARPES leads to a pattern of arcs with a length depending on the concentration. Only an order-of-magnitude decrease in the linewidth makes it possible to obtain the true Fermi surface from the spectral density. The kinks associated with strong electron correlations are detected in the dispersion relation below the Fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Electronic structure of two-dimensional hexagonal diselenides: Charge density waves and pseudogap behavior

We theoretically study the electronic structure (spectral functions and Fermi surfaces) of incommensurate pseudogap and charge density wave (CDW) and commensurate CDW phases of quasi-two-dimensional diselenides 2H-TaSe{sub 2} and 2H-NbSe{sub 2}. The incommensurate pseudogap regime is described within the scenario based on short-range-order CDW fluctuations, considered within the static Gaussian random field model. In contrast, e.g., to high-T{sub c} cuprates, layered dichalcogenides have several different CDW scattering vectors and an electronic spectrum with two bands at the Fermi level. For this, we present a theoretical background for the description of multiple scattering processes within a multiple-band electronic spectrum. Theoretical spectral functions and Fermi surfaces thus obtained are compared with recent ARPES experimental data, demonstrating rather good qualitative agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

High-temperature superconductivity in two-band materials with interband pairing

The Eliashberg theory generalized using peculiar properties of two-band electron–phonon (EP) systems is employed for studying T{sub c} in two-band materials (in particular, pnictides). In view of probably strong EP coupling, we take into account pairing within the entire width of the electron band, not only in a narrow layer at the Fermi surface. It is found that the effect of pairing of electrons belonging to different bands is a decisive factor for manifestation of the effect of high T{sub c} in these materials. It is shown that in materials analogous to pnictides, high T{sub c} values are reproduced by the two-band spectral function of electron–phonon interaction. The existence of one more family of two-band high-temperature materials with a superconducting transition temperature T{sub c} comparable to that in cuprates is predicted.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of canted antiferromagnetic order on the electronic structure in the t–J* model within the cluster perturbation theory

The electronic structure in the two-dimensional t–J* model with canted antiferromagnetic order in an external magnetic field has been calculated within the cluster perturbation theory. In zero external field, the evolution of the Fermi surface with n-type doping has been obtained in good agreement with experimental data on cuprate superconductors. It has been shown that the inclusion of short-range correlations can result in a nonmonotonic dependence of the spectral weight distribution at the Fermi level on the external magnetic field. In contrast to the case of electron doping, such changes in the case of hole doping can be expected at experimentally achievable fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

NMR study of the paramagnetic state of low-dimensional magnets LiCu{sub 2}O{sub 2} and NaCu{sub 2}O{sub 2}

A comprehensive NMR study of the magnetic properties of single crystal LiCu{sub 2}O{sub 2} (LCO) and NaCu{sub 2}O{sub 2} (NCO) is carried out in the paramagnetic region of the compounds for various orientations of single crystals in an external magnetic field. The values of the electric-field gradient (EFG) tensor, as well as the dipole and transferred hyperfine magnetic fields for {sup 63,65}Cu, {sup 7}Li, and {sup 23}Na nuclei are determined. The results are compared with the data obtained in previous NMR studies of the magnetically ordered state of LCO/NCO cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Influence of the Diagonal and Off-Diagonal Electron–Phonon Interactions on the Formation of Local Polarons and Their Band Structure in Materials with Strong Electron Correlations

For systems with strong electron correlations and strong electron–phonon interaction, we analyze the electron–phonon interaction in local variables. The effects of the mutual influence of electron–electron and electron–phonon interactions that determine the structure of local Hubbard polarons are described. Using a system containing copper–oxygen layers as an example, we consider the competition between the diagonal and off-diagonal interactions of electrons with the breathing mode as the polaron band structure is formed within a corrected formulation of the polaron version of the generalized tight-binding method. The band structure of Hubbard polarons is shown to depend strongly on the temperature due to the excitation of Franck–Condon resonances. For an undoped La{sub 2}CuO{sub 4} compound we have described the evolution of the band structure and the spectral function from the hole dispersion in an antiferromagnetic insulator at low temperatures with the valence band maximum at point (π/2, π/2) to the spectrum with the maximum at point (π, π) typical for the paramagnetic phase. The polaron line width at the valence band top and its temperature dependence agree qualitatively with angle-resolved photoemission spectroscopy for undoped cuprates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Influence of Local Correlations on the “Homogeneous Insulator–Superconductor” Transition in the Domain Boundaries of the Charge-Order Phase of a 2D System of a Mixed Valence

Abstract—It is demonstrated in the (pseudo)spin S = 1 formalism that the structure of antiphase domain boundaries in the phase of charge ordering of a mixed-valence system of the Cu{sup 1+, 2+, 3+} “triplet” type in cuprates on a two-dimensional square lattice depends to a considerable extent on on-site correlation parameter U. The results of computer modeling on large square lattices illustrate the change in the boundary structure (from a homogeneous monovalent nonconducting structure of the Cu{sup 2+} type to a filamentary superconducting one) induced by a relatively small variation of positive U values.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Superconducting Heterostructures Interlayered with a Material with Strong Spin–Orbit Interaction

Abstract—Superconducting heterostructures interlayered with a material with strong spin–orbit interaction are studied. As materials with strong spin–orbit interaction, we choose strontium iridates featuring the Ruddlesden–Popper structure (Sr{sub n} {sub + 1}Ir{sub n}O{sub 3n} {sub + 1}; n = 1, 2, ∞): paramagnetic metal SrIrO{sub 3} and magnetic insulator Sr{sub 2}IrO{sub 4}. Using laser ablation, epitaxial films of these materials are obtained, as well as heterostructures based on epitaxial films of cuprate superconducting YBa{sub 2}Cu{sub 3}O{sub x}. For electrical measurements, mesa-structures of micrometer sizes with top electrodes made of Au/Nb bilayer are fabricated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Generation of microwave oscillations in a superconducting tunnel mesa-structure with a ferromagnetic insulator interlayer

Spin-polarized current in thin-film tunnel mesa-structures formed by epitaxial cuprate superconducting (YBa{sub 2}Cu{sub 3}O{sub 7–δ}) and manganite (LaMnO{sub 3}) films and an upper superconducting Au–Nb bilayer is studied experimentally. Intrinsic narrow-band generation in the microwave range is reported. Its frequency is tuned by the bias voltage and an external magnetic field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Spectroscopic Imaging of Strongly Correlated Electronic States

The study of correlated electronic systems from high-T c cuprates to heavy-fermion systems continues to motivate the development of experimental tools to probe electronic phenomena in new ways and with increasing precision. In the past two decades, spectroscopic imaging with scanning tunneling microscopy has emerged as a powerful experimental technique. The combination of high energy and spatial resolutions provided by this technique reveals unprecedented detail of the electronic properties of strongly correlated metals and superconductors. This review examines specific experiments, theoretical concepts, and measurement methods that have established the application of these techniques to correlated materials. Here, a wide range of applications, such as the study of collective responses to single atomic impurities, the characterization of quasiparticle-like excitations through their interference, and the identification of competing electronic phases using spectroscopic imaging, are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Magnetism and Superconductivity in Iron Pnictides

The discovery of high temperature superconductivity in iron pnictides and chalcogenides has resulted in surprising new insights into high temperature superconductivity and its relationship with magnetism. Here we provide an overview of some of what is known about these materials and in particular about the interplay of magnetism and superconductivity in them. Similarities and contrasts with cuprate superconductors are emphasized and the superconducting pairing is discussed within the framework of spin fluctuation induced pairing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Chemistry and Electronic Structure of Iron-Based Superconductors

The solid state provides a richly varied fabric for intertwining chemical bonding, electronic structure, and magnetism. The discovery of superconductivity in iron pnictides and chalcogenides has revealed new aspects of this interplay, especially involving magnetism and superconductivity. Moreover, it has challenged prior thinking about high-temperature superconductivity by providing a set of materials that differ in many crucial aspects from the previously known cuprate superconductors. Here we review some of what is known about the superconductivity and its interplay with magnetism, chemistry, and electronic structure in Fe-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Theory of spin-fluctuation induced superconductivity in iron-based superconductors

In this dissertation we focus on the investigation of the pairing mechanism in the recently discovered high-temperature superconductor, iron pnictides. Due to the proximity to magnetic instability of the system, we considered short-range spin fluctuations as the major mediating source to induce superconductivity. Our calculation supports the magnetic fluctuations as a strong candidate that drives Cooper-pair formation in this material. We find the corresponding order parameter to be of the so-called ss-wave type and show its evolution with temperature as well as the capability of supporting high transition temperature up to several tens of Kelvin. On the other hand, our itinerant model calculation shows pronounced spin correlation at the observed antiferromagnetic ordering wave vector, indicating the underlying electronic structure in favor of antiferromagnetic state. Therefore, the electronic degrees of freedom could participate both in the magnetic and in the superconducting properties. Our work shows that the interplay between magnetism and superconductivity plays an important role to the understanding of the rich physics in this material. The magnetic-excitation spectrum carries important information on the nature of magnetism and the characteristics of superconductivity. We analyze the spin excitation spectrum in the normal and superconducting states of iron pnictides in the magnetic scenario. As a consequence of the sign-reversed gap structure obtained in the above, a spin resonance mode appears below the superconducting transition temperature. The calculated resonance energy, scaled with the gap magnitude and the magnetic correlation length, agrees well with the inelastic neutron scattering (INS) measurements. More interestingly, we find a common feature of those short-range spin fluctuations that are capable of inducing a fully gapped ss state is the momentum anisotropy with elongated span along the direction transverse to the antiferromagnetic momentum transfer. This calculated intrinsic anisotropy exists both in the normal and in the superconducting state, which naturally explains the elliptically shaped magnetic responses observed in INS experiments. Our detailed calculation further shows that the magnetic resonance mode exhibits an upward dispersion-relation pattern but anisotropic along the transverse and longitudinal directions. We also perform a qualitative analysis on the relationship between the anisotropic momentum structure of the magnetic fluctuations and the stability of superconducting phase by intraorbital but interband pair scattering to show the consistency of the magnetic mechanism for superconductivity. As discussed for cuprates, an important identification of the mediating boson is from the fermionic spectrum. We study the spectral function in the normal and superconducting state. Not only do we extract the gap magnitude on the electron- and hole-pockets to show the momentum structure of the gap, but also find a peak-dip-hump feature in the electron spectrum, which reflects the feedback from the spin excitations on fermions. This serves as an interpretation of the kink structure observed in ARPES measurements.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Building a Unified Computational Model for the Resonant X-Ray Scattering of Strongly Correlated Materials

Basic-Energy Sciences of the Department of Energy (BES/DOE) has made large investments in x-ray sources in the U.S. (NSLS-II, LCLS, NGLS, ALS, APS) as powerful enabling tools for opening up unprecedented new opportunities for exploring properties of matter at various length and time scales. The coming online of the pulsed photon source literally allows us to see and follow the dynamics of processes in materials at their natural timescales. There is an urgent need therefore to develop theoretical methodologies and computational models for understanding how x-rays interact with matter and the related spectroscopies of materials. The present project addressed aspects of this grand challenge of X-ray science. In particular, our Collaborative Research Team (CRT) focused on understanding and modeling of elastic and inelastic resonant X-ray scattering processes. We worked to unify the three different computational approaches currently used for modeling X-ray scattering—density functional theory, dynamical mean-field theory, and small-cluster exact diagonalization—to achieve a more realistic material-specific picture of the interaction between X-rays and complex matter. To achieve a convergence in the interpretation and to maximize complementary aspects of different theoretical methods, we concentrated on the cuprates, where most experiments have been performed. Our team included both US and international researchers, and it fostered new collaborations between researchers currently working with different approaches. In addition, we developed close relationships with experimental groups working in the area at various synchrotron facilities in the US. Our CRT thus helped toward enabling the US to assume a leadership role in the theoretical development of the field, and to create a global network and community of scholars dedicated to X-ray scattering research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Theory of Novel Superconductors (Final Technical Report)

This Final Technical Report gives the results of a series of problems related to the origin of superconductivity, the quantum mechanical state of matter where electrical resistance vanishes, in several classes of new materials where the conventional mechanism that binds electrons into pairs based on the electron-phonon interaction apparently fails. In several families of quantum materials including cuprates, iron-based superconductors, and heavy fermion materials, it is believed that the repulsive Coulomb interaction between electrons can create effective attractive interactions, generally in higher pair momentum channels. These "unconventional" superconductors include materials with the highest critical temperatures at ambient pressure known, so it is imperative to understand how superconductivity arises to guide the search for materials that superconduct at or near room temperature, which would have enormous technological impact. A second objective has been to construct a theory that can quantitatively explain the properties of existing materials, based on information from first-principles electronic structure calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Electron Correlation and High-Temperature Superconductivity

Strong electron correlation plays a central role in the high-temperature superconductivity (HTSC) of cuprates. However, to date, research has focused only on its role in spin dynamics and related effects, even though it is becoming increasingly clear that spin alone may not be sufficient to create HTSC. Here, we discuss a possible role of electron correlation in the Bose–Einstein condensation (BEC) of Cooper pairs. Recently, we succeeded in observing dynamic electron correlation via inelastic X-ray scattering through results presented in real space. We discovered that electron correlations are strongly modified in the plasmon, proving that electron dynamics significantly affect electron correlation. Earlier, we found that in 4 He, the atom–atom distance in the BE condensate is 10% longer than that in the non-condensate. These results suggest the possibility that the reduction in electron-repulsion energy upon BEC is driving T c to high values. Thus, electron correlation itself could be the origin of the HTSC phenomenon.

Bose–Einstein condensation↗