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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Conserving approximations for strongly correlated electron systems - Bethe-Salpeter equation and dynamics for the two-dimensional Hubbard model

A semianalytical approach is described for strongly correlated electronic systems which satisfies microscopic conservation laws, treats strong frequency and momentum dependences, and provides information on both static and dynamic properties. This approach may be used to treat large systems and temperatures lower than those currently accessible to finite-temperature quantum Monte Carlo techniques. Examples of such systems include heavy-electron compounds, organic Bechegaard salts, bis-(ethylenedithiolo)-TTF superconductors, and the oxide superconductors. The technique is based on the derivation and self-consistent solution of infinite-order conserving approximations. The technique is used to derive a low-temperature phase diagram and dynamic correlation functions for the two-dimensional Hubbard lattice model.

Bickers, N. E.↗
DOE OSTI2015

Condensed-matter ab initio approach for strongly correlated electrons: Application to a quantum spin liquid candidate

Recently, condensed-matter ab initio approaches to strongly correlated electrons confined in crystalline solids have been developed and applied to transition-metal oxides and molecular conductors. In this paper, an ab initio scheme based on constrained random phase approximations and localized Wannier orbitals is applied to a spin liquid candidate Na{sub 2}IrO{sub 3} and is shown to reproduce experimentally observed specific heat.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Universal topological quantum computation with strongly correlated Majorana edge modes

Abstract Majorana-based quantum gates are not complete for performing universal topological quantum computation while Fibonacci-based gates are difficult to be realized electronically and hardly coincide with the conventional quantum circuit models. In reference Hu and Kane (2018 Phys. Rev. Lett. 120 066801), it has been shown that a strongly correlated Majorana edge mode in a chiral topological superconductor can be decomposed into a Fibonacci anyon τ and a thermal operator anyon ɛ in the tricritical Ising model. The deconfinement of τ and ɛ via the interaction between the fermion modes yields the anyon collisions and gives the braiding of either τ or ɛ . With these braidings, the complete members of a set of universal gates, the Pauli gates, the Hadamard gate and extra phase gates for one-qubit as well as controlled-NOT (CNOT) gate for two-qubits, are topologically assembled. Encoding quantum information and reading out the computation results can be carried out through electric signals. With the sparse-dense mixed encodings, we set up the quantum circuit where the CNOT gate turns out to be a probabilistic gate and design the corresponding devices with thin films of the chiral topological superconductor. As an example of the universal topological quantum computing, we show the application to Shor’s integer factorization algorithm.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The contribution of Diamond Light Source to the study of strongly correlated electron systems and complex magnetic structures

We review some of the significant contributions to the field of strongly correlated materials and complex magnets, arising from experiments performed at the Diamond Light Source (Harwell Science and Innovation Campus, Didcot, UK) during the first few years of operation (2007–2014). We provide a comprehensive overview of Diamond research on topological insulators, multiferroics, complex oxides and magnetic nanostructures. Several experiments on ultrafast dynamics, magnetic imaging, photoemission electron microscopy, soft X-ray holography and resonant magnetic hard and soft X-ray scattering are described.

Radaelli, P. G.↗
DOE OSTI2019

Spin-fermion model for skyrmions in MnGe derived from strong correlations

MnGe has been reported as a candidate for a three-dimensional (3D) skyrmion crystal in comparison to the two-dimensional (2D) skyrmion observed in most other B20 compounds like MnSi. In addition, the small-sized skyrmions in MnGe are desired properties for information storage. By performing the density functional theory (DFT) calculations and model simulations based on the DFT-informed tight-binding Hamiltonian, we explore here the nature of the 3D skyrmion in MnGe. By invoking the dual nature of $d$ electrons on Mn atoms, we propose a strong-correlation-derived spin-fermion model with an antiferromagnetic coupling between the localized and itinerant moments. This model could explain the drastic difference in magnetic moments between MnGe and MnSi compounds. In addition, we find that the 3D or 2D nature of skyrmions is dependent on the coupling strength.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Strong correlation of atomic thermal motion in the first coordination shell of a Cu-Zr metallic glass

We demonstrate a strong correlation of atomic thermal motions in the first coordination shell of Cu{sub 50}Zr{sub 50} metallic glass using molecular dynamics simulations, which explains directly the small thermal expansion coefficient calculated by the first maxima of pair correlation functions. The vibrational anisotropy in the glass is found to be even higher than in crystalline copper. The parallel-perpendicular anisotropy gradually decreases upon heating. The anisotropy in Zr-Zr is the strongest bonds among all the interatomic bonds, which is also very stable near the glass transition at 700 K. Structurally, the anisotropy can be correlated to Cu-centered (0 2 8 1) clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Strongly correlated breeding of high-speed dislocations

Under very high stresses, dislocations can be accelerated to approach the speed of shear wave over a distance as short as 10 1 nm. Our atomistic simulations demonstrate that dislocations with such high speeds often react in counter-intuitive manners that are beyond textbook descriptions of conventional dislocation behavior. A high-speed dislocation can “rebound” when hitting a free surface rather than simply annihilate. When two high-speed dislocations collide, they can “penetrate” through each other. An individual dislocation can even spontaneously generate multiple dislocations via self-dissociation. These anomalous mechanisms lead to rapid proliferation of dislocations that are strongly correlated both spatially and temporally, and as such may play a role in high-stress and high-strain-rate plastic deformation; a potentially related case is nanoscale pristine single crystals, which often yield via a large strain burst at ultrahigh stresses.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strong correlations and orbital texture in single-layer 1T-TaSe2

© 2020, The Author(s), under exclusive licence to Springer Nature Limited. Strong electron correlation can induce Mott insulating behaviour and produce intriguing states of matter such as unconventional superconductivity and quantum spin liquids. Recent advances in van der Waals material synthesis enable the exploration of Mott systems in the two-dimensional limit. Here we report characterization of the local electronic properties of single- and few-layer 1T-TaSe2 via spatial- and momentum-resolved spectroscopy involving scanning tunnelling microscopy and angle-resolved photoemission. Our results indicate that electron correlation induces a robust Mott insulator state in single-layer 1T-TaSe2 that is accompanied by unusual orbital texture. Interlayer coupling weakens the insulating phase, as shown by reduction of the energy gap and quenching of the correlation-driven orbital texture in bilayer and trilayer 1T-TaSe2. This establishes single-layer 1T-TaSe2 as a useful platform for investigating strong correlation physics in two dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Non-perturbative methodologies for low-dimensional strongly-correlated systems: From non-Abelian bosonization to truncated spectrum methods

We review two important non-perturbative approaches for extracting the physics of low-dimensional strongly correlated quantum systems. Firstly, we start by providing a comprehensive review of non-Abelian bosonization. This includes an introduction to the basic elements of conformal field theory as applied to systems with a current algebra, and we orient the reader by presenting a number of applications of non-Abelian bosonization to models with large symmetries. We then tie this technique into recent advances in the ability of cold atomic systems to realize complex symme-tries. Secondly, we discuss truncated spectrum methods for the numerical study of systems in one and two dimensions. For one-dimensional systems we provide the reader with considerable insight into the methodology by reviewing canonical applications of the technique to the Ising model (and its variants) and the sine-Gordon model. Following this we review recent work on the development of renormalization groups, both numerical and analytical, that alleviate the effects of truncating the spectrum. Using these technologies, we consider a number of applications to one-dimensional systems: properties of carbon nanotubes, quenches in the Lieb-Liniger model, 1+1D quantum chro-modynamics, as well as Landau-Ginzburg theories. In the final part we move our attention to consider truncated spectrum methods applied to two-dimensional systems. This involves combining truncated spectrum methods with matrix product state algorithms. Lastly, we describe applications of this method to two-dimensional systems of free fermions and the quantum Ising model, including their non-equilibrium dynamics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Strongly Correlated Quantum Spin Liquids versus Heavy Fermion Metals: A Review

This review considers the topological fermion condensation quantum phase transition (FCQPT) that explains the complex behavior of strongly correlated Fermi systems, such as frustrated insulators with quantum spin liquid and heavy fermion metals. The review contrasts theoretical consideration with recent experimental data collected on both heavy fermion metals (HF) and frustrated insulators. Such a method allows to understand experimental data. We also consider experimental data collected on quantum spin liquid in Lu 3 Cu 2 Sb 3 O 14 and quasi-one dimensional (1D) quantum spin liquid in both YbAlO 3 and Cu(C 4 H 4 N 2 )(NO 3 ) 2 with the aim to establish a sound theoretical explanation for the observed scaling laws, Landau Fermi liquid (LFL) and non-Fermi-liquid (NFL) behavior exhibited by these frustrated insulators. The recent experimental data on the heavy-fermion metal α-YbAl 1-x Fe x B 4 , with x=0.014, and on its sister compounds β-YbAlB 4 and YbCo 2 Ge 4 , carried out under the application of magnetic field as a control parameter are analyzed. We show that the thermodynamic and transport properties as well as the empirical scaling laws follow from the fermion condensation theory. We explain how both the similarity and the difference in the thermodynamic and transport properties of α-YbAl 1-x Fe x B 4 and in its sister compounds β-YbAlB 4 and YbCo 2 Ge 4 emerge, as well as establish connection of these (HF) metals with insulators Lu 3 Cu 2 Sb 3 O 14 , Cu(C 4 H 4 N 2 )(NO 3 ) 2 and YbAlO 3 . We demonstrate that the universal LFL and NFL behavior emerge because the HF compounds and the frustrated insulators are located near the topological FCQPT or are driven by the application of magnetic fields.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Origin of kinks in the energy dispersion of strongly correlated matter

We investigate the origin of ubiquitous low-energy kinks found in angle-resolved photoemission experiments in a variety of correlated matter. Such kinks are unexpected from weakly interacting electrons and hence identifying their origin should lead to fundamental insights in strongly correlated matter. We devise a protocol for extracting the kink momentum and energy from the experimental data which relies solely on the two asymptotic tangents of each dispersion curve, away from the feature itself. It is thereby insensitive to the different shapes of the kinks as seen in experiments. The body of available data are then analyzed using this method. We proceed to discuss two alternate theoretical explanations of the origin of the kinks. Some theoretical proposals invoke local bosonic excitations (Einstein phonons or other modes with spin or charge character), located exactly at the energy of observed kinks, leading to a momentum-independent self-energy of the electrons. A recent alternate is the theory of extremely correlated Fermi liquids (ECFL). This theory predicts kinks in the dispersion arising from a momentum-dependent self-energy of correlated electrons. We present the essential results from both classes of theories, and identify experimental features that can help distinguish between the two mechanisms. The ECFL theory is found to be consistent with currently available data on kinks in the nodal direction of cuprate superconductors, but conclusive tests require higher-resolution energy distribution curve data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Dual Orbital Degeneracy Lifting in a Strongly Correlated Electron System

The local structure of NaTiSi 2 O 6 is examined across its Ti-dimerization orbital-assisted Peierls transition at 210 K. An atomic pair distribution function approach evidences local symmetry breaking preexisting far above the transition. The analysis unravels that, on warming, the dimers evolve into a short range orbital degeneracy lifted (ODL) state of dual orbital character, persisting up to at least 490 K. The ODL state is correlated over the length scale spanning ~ 6 sites of the Ti zigzag chains. Results imply that the ODL phenomenology extends to strongly correlated electron systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Local metallic and structural properties of the strongly correlated metal $\mathrm{LaNiO_3}$ using $\mathrm{^8Li β-NMR}$

We report β-detected NMR of ion-implanted $\mathrm{^8Li}$ in a single crystal and thin film of the strongly correlated metal $\mathrm{LaNiO_3}$. Spin-lattice relaxation measurements reveal two distinct local environments, both metallic as evident from $T$-linear Korringa $\mathrm{1/T_1}$ below $\mathrm{200K}$ with slopes comparable to other metals. A small approximately temperature-independent Knight shift of $\mathrm{~74 ppm}$ is observed, yielding a normalized Korringa product characteristic of substantial antiferromagnetic correlations.We find no evidence for a magnetic transition from 4 to $\mathrm{310 K}$. The similarity of these features in the two very different samples indicates that they are intrinsic and unrelated to dilute oxygen vacancies. We attribute the two environments to two distinct but similar crystallographic $\mathrm{^8Li}$ sites and not to any form of phase inhomogeneity, but this is inconsistent with the conventional rhombohedral structure of $\mathrm{LaNiO_3}$, and also cannot be simply explained by the common alternative orthorhombic or monoclinic distortions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic structures and pseudogap nature of the strongly correlated Kondo semimetals and insulators CeNiSn and CeRhX(X=As, Sb)

Employing temperature (T)-dependent angle-resolved photoemission spectroscopy (ARPES) near the Ce 4d absorption edge, we have investigated the electronic structures of the strongly correlated Kondo insulators (KIs) and/or Kondo semimetals of CeNiSn and CeRhX (X=As, Sb), which also belong to potential topological KIs (TKIs). Good agreement is found between the Fermi surfaces (FSs) measured at the Ce 4d→4f on resonance and those calculated and unfolded into the Ce-only Brillouin zone, supporting the crucial Ce 4f contribution to the Fermi-edge states in them. While the FSs of CeRhSb and CeNiSn are similar to each other, they are quite different from those of CeRhAs, which is understood to originate from the semimetallic Kondo ground states of CeNiSn and CeRhSb in contrast to the insulating Kondo ground state of CeRhAs. T-dependent ARPES demonstrates the existence of the Kondo resonance above the Fermi level (EF) and its T-driven decoherence in CeNiSn and CeRhSb, and the existence of the Ce 4f Kondo-like peak well below EF with a pseudogap in CeRhAs. With increasing T, the tail of the Kondo resonance in CeNiSn and CeRhSb loses its coherence, whereas the Ce 4f Kondo-like peak in CeRhAs persists up to T≥200 K. The Kondo temperatures (TKs) are estimated via the analysis of T-dependent ARPES, yielding TK≈80 K (CeNiSn), TK≈180 K (CeRhSb), and TK≫200 K (CeRhAs). High-resolution, low-T ARPES confirms the Kondo resonance just above EF in CeNiSn and CeRhSb Kondo semimetals and the KI ground state of CeRhAs with a pseudogap of Δ≈30 meV, demonstrating the importance of the coherent Kondo states in determining their potential topological properties. The differences in the T-dependent ARPES of CeNiSn and CeRhSb suggest the weaker f-c hybridization in CeNiSn than in CeRhSb (c: conduction electron), which is likely due to the more localized Ni 3d orbitals than the delocalized Rh 4d orbitals. The differences between the T-dependent ARPES of CeNiSn/CeRhSb Kondo semimetals and those of CeRhAs Kondo insulator are likely due to the smaller volume of CeRhAs than those of CeNiSn/CeRhSb.

Kang, J-S↗
DOE OSTI2025

Holographic Quantum Simulation of Strongly Correlated Electron Systems

The project aimed to demonstrate a new holographic quantum simulation approach and co‐ designed quantum hardware to tackle three specific problems that fall within the broad umbrella of unraveling the physics of strongly correlated electron systems (SCES). These tasks were: (1) holographic preparation of ground‐ and thermal‐ states of correlated magnetic and electronic systems including quasi‐2d frustrated‐spin, Fermi‐Hubbard, and fractional quantum Hall (FQH) systems, (2) holographic‐simulation of long‐time out‐of‐equilibrium dynamics and (3) holographic analogs of embedding methods such as dynamical mean‐ field theory (DMFT) and density‐matrix embedding theory (DMET) to solve systems with complex structure or long‐range interactions. These tasks are prototypes for the kinds of material simulation problems of interest to BES, such as the simulation of multiferroic materials, perovskite photovoltaics and high‐temperature superconductors, that tax the capabilities of the most powerful classical supercomputers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Transitions between strongly correlated and random steady-states for catalytic CO-oxidation on surfaces at high-pressure

We explore simple lattice-gas reaction models for CO-oxidation on 1D and 2D periodic arrays of surface adsorption sites. The models are motivated by studies of CO-oxidation on RuO 2 (110) at high-pressures. Although adspecies interactions are neglected, the effective absence of adspecies diffusion results in kinetically-induced spatial correlations. A transition occurs from a random mainly CO-populated steady-state at high CO-partial pressure p CO , to a strongly-correlated near-O-covered steady-state for low p CO as noted. In addition, we identify a second transition to a random near-O-covered steady-state at very low p CO .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Strongly Correlated States of Transition Metal Spin Defects: The Case of an Iron Impurity in Aluminum Nitride

We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated defect states. Here, we consider iron in aluminum nitride, a material of interest for hybrid quantum technologies, and we carry out calculations with quantum embedding methods, density matrix embedding theory (DMET) and quantum defect embedding theory (QDET), and with spin-flip time-dependent density functional theory (TDDFT). We show that both DMET and QDET accurately describe the ground state and low-lying excited states of the defect and that TDDFT yields photoluminescence spectra in agreement with experiments. In addition, we provide a detailed discussion of the convergence of our results as a function of the active space used in the embedding methods, thus defining a protocol to obtain converged data directly comparable with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Estimation of dc transport dynamics in strongly correlated (La,Pr,Ca)MnO{sub 3} film using an insulator-metal composite model for terahertz conductivity

Temperature-dependent conductivities at dc and terahertz (THz) frequency region (σ{sub THz}(ω,T)) were obtained for a strongly correlated (La{sub 0.275}Pr{sub 0.35}Ca{sub 0.375})MnO{sub 3} (LPCMO) film using THz time domain spectroscopy. A composite model that describes σ{sub THz}(ω,T) for LPCMO through the insulator-metal transition (IMT) was established by incorporating Austin-Mott model characterizing the hopping of localized electrons and Drude model explaining the behavior of free electrons. This model enables us to reliably investigate the dc transport dynamics from THz conductivity measurement, i.e., simultaneously evaluate the dc conductivity and the competing composition of metal and insulator phases through the IMT, reflecting the changes in microscopic conductivity of these phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗