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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Codimension-2 defects and higher symmetries in (3+1)D topological phases

(3+1)D topological phases of matter can host a broad class of non-trivial topological defects of codimension-1, 2, and 3, of which the well-known point charges and flux loops are special cases. The complete algebraic structure of these defects defines a higher category, and can be viewed as an emergent higher symmetry. This plays a crucial role both in the classification of phases of matter and the possible fault-tolerant logical operations in topological quantum error-correcting codes. In this paper, we study several examples of such higher codimension defects from distinct perspectives. We mainly study a class of invertible codimension-2 topological defects, which we refer to as twist strings. We provide a number of general constructions for twist strings, in terms of gauging lower dimensional invertible phases, layer constructions, and condensation defects. We study some special examples in the context of \mathbb{Z}_2 ℤ 2 gauge theory with fermionic charges, in \mathbb{Z}_2 \times \mathbb{Z}_2 ℤ 2 × ℤ 2 gauge theory with bosonic charges, and also in non-Abelian discrete gauge theories based on dihedral ( D_n D n ) and alternating ( A_6 A 6 ) groups. The intersection between twist strings and Abelian flux loops sources Abelian point charges, which defines an H^4 H 4 cohomology class that characterizes part of an underlying 3-group symmetry of the topological order. The equations involving background gauge fields for the 3-group symmetry have been explicitly written down for various cases. We also study examples of twist strings interacting with non-Abelian flux loops (defining part of a non-invertible higher symmetry), examples of non-invertible codimension-2 defects, and examples of the interplay of codimension-2 defects with codimension-1 defects. We also find an example of geometric, not fully topological, twist strings in (3+1)D A_6 A 6 gauge theory.

Barkeshli, Maissam↗
DOE OSTI2016

A strongly robust type II Weyl fermion semimetal state in Ta 3 S 2

Weyl semimetals are of great interest because they provide the first realization of the Weyl fermion, exhibit exotic quantum anomalies, and host Fermi arc surface states. The separation between Weyl nodes of opposite chirality gives a measure of the robustness of the Weyl semimetal state. To exploit the novel phenomena that arise from Weyl fermions in applications, it is crucially important to find robust separated Weyl nodes. Here, we propose a methodology to design robust Weyl semimetals with well-separated Weyl nodes. Using this methodology as a guideline, we search among the material parameter space and identify by far the most robust and ideal Weyl semimetal candidate in the single-crystalline compound tantalum sulfide (Ta 3 S 2 ) with new and novel properties beyond TaAs. Crucially, our results show that Ta 3 S 2 has the largest k-space separation between Weyl nodes among known Weyl semimetal candidates, which is about twice larger than the measured value in TaAs and 20 times larger than the predicted value in WTe 2 . Moreover, all Weyl nodes in Ta 3 S 2 are of type II. Therefore, Ta 3 S 2 is a type II Weyl semimetal. Furthermore, we predict that increasing the lattice by <4% can annihilate all Weyl nodes, driving a novel topological metal-to-insulator transition from a Weyl semimetal state to a topological insulator state. The robust type II Weyl semimetal state and the topological metal-to-insulator transition in Ta 3 S 2 are potentially useful in device applications. Our methodology can be generally applied to search for new Weyl semimetals.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Fermi surface volume of interacting systems

Three Fermion sumrules for interacting systems are derived at T=0, involving the number expectation N-bar (μ), canonical chemical potentials μ(m), a logarithmic time derivative of the Greens function γ{sub k-vector σ} and the static Greens function. In essence we establish at zero temperature the sumrules linking: N-bar (μ)↔∑{sub m}Θ(μ−μ(m))↔∑{sub k-vector ,σ}Θ(γ{sub k-vector σ})↔∑{sub k-vector ,σ}Θ(G{sub σ}( k-vector ,0)). Connecting them across leads to the Luttinger and Ward sumrule, originally proved perturbatively for Fermi liquids. Our sumrules are nonperturbative in character and valid in a considerably broader setting that additionally includes non-canonical Fermions and Tomonaga–Luttinger models. Generalizations are given for singlet-paired superconductors, where one of the sumrules requires a testable assumption of particle–hole symmetry at all couplings. The sumrules are found by requiring a continuous evolution from the Fermi gas, and by assuming a monotonic increase of μ(m) with particle number m. At finite T a pseudo-Fermi surface, accessible to angle resolved photoemission, is defined using the zero crossings of the first frequency moment of a weighted spectral function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

One-dimensionality signature in optical conductivity of heavy-fermion CeIr 3 B 2

In low dimensions, the combined effects of interactions and quantum fluctuations can lead to dramatically new physics distinct from that existing in higher dimensions. Here, we investigate the electronic and optical properties of CeIr 3 ⁢B 2 , a quasione-dimensional (1D) Kondo lattice system, using ab initio calculations. The Ce atoms in the hexagonal crystal structure form 1D chains along the c axis, with extremely short Ce-Ce distances. The quasi-1D nature of the crystal structure is well reflected in its electronic structure. Extremely flat bands emerge within the ab plane of the Brillouin zone, yielding sharp optical transitions in the corresponding optical conductivity. Further, our calculations indicate that these prominent peaks in the optical conductivity provide a clear signature of quasi-1D heavy fermion systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Collective Modes in BCS-Like Models

The Hamiltonian of the gapped modes in the BCS model of superconductivity is derived using the nilpotency expansion. It has the form of the Bogoliubov Hamiltonian of a boson superfluid. The gapped modes have a quadratic dispersion law. The smallest energy gap is smaller than twice the fermionic energy gap. The nilpotency expansion respects all the symmetries and it has been previously applied to nuclear physics and relativistic field theories including QCD. In particular, it reproduces exactly the bosonization occurring in a relativistic 4-fermion interaction model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Partial time-reversal transformation and entanglement negativity in fermionic systems

The partial transpose of density matrices in many-body quantum systems, in which one takes the transpose only for a subsystem of the full Hilbert space, has been recognized as a useful tool to diagnose quantum entanglement. It can be used, for example, to define the (logarithmic) negativity. For fermionic systems, it has been known that the partial transpose of Gaussian fermionic density matrices is not Gaussian. In this work, we propose to use partial time-reversal transformation to define (an analog of) the entanglement negativity and related quantities. We demonstrate, for the symmetry-protected topological phase realized in the Kitaev chain, the conventional definition of the partial transpose (and hence the entanglement negativity) fails to capture the formation of the edge Majorana fermions, while the partial time reversal computes the quantum dimension of the Majorana fermions. Furthermore, we show that the partial time reversal of fermionic density matrices is Gaussian and can be computed efficiently. Various results (both numerical and analytical) for the entanglement negativity using the partial time reversal are presented for (1+1)-dimensional conformal field theories, and also for fermionic disordered systems (random single phases).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Gauge theory for the cuprates near optimal doping

We describe the phase diagram of a 2+1-dimensional SU(2) gauge theory of fluctuating incommensurate spin density waves for the hole-doped cuprates. Our primary assumption is that all low-energy fermionic excitations are gauge neutral and electron-like, while the spin density wave order is fractionalized into Higgs fields transforming as adjoints of the gauge SU(2). The confining phase of the gauge theory is a conventional Fermi liquid with a large Fermi surface (and its associated d-wave superconductor). There is a quantum phase transition to a Higgs phase describing the “pseudogap” at lower doping. Depending on the quartic terms in the Higgs potential, the Higgs phase exhibits one or more of charge density wave, Ising-nematic, time-reversal odd scalar spin chirality, and Z 2 topological orders. It is notable that the emergent broken symmetries in our theory of fluctuating spin density waves coincide with those observed in diverse experiments. For the electron-doped cuprates, the spin density wave fluctuations are at wave vector (π,π), and then the corresponding SU(2) gauge theory only has a crossover between the confining and Higgs regimes, with an exponentially large confinement scale deep in the Higgs regime. Here, on the Higgs side, for both the electron- and hole-doped cases, and at scales shorter than the confinement scale (which can be infinite when Z 2 topological order is present), the electron spectral function has a “fractionalized Fermi liquid” form with small Fermi surfaces. We also describe the deconfined quantum criticality of the Higgs transition in the limit of a large number of Higgs flavors, and perturbatively discuss its coupling to fermionic excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Half-filled stripes in a hole-doped three-orbital spin-fermion model for cuprates

Using Monte Carlo techniques, we study a three-orbital CuO 2 spin-fermion model for copper-based high-critical-temperature superconductors that captures the charge-transfer properties of these compounds. Our studies reveal the presence of spin order in the parent compound and, more importantly, stripe spin and charge order under hole doping. Due to the p-d orbital hybridization, the added holes are approximately equally distributed among the two p orbitals of the oxygen atoms and the d orbital of the copper atoms in the unit cell. In rectangular clusters of dimension 16×4 half-filled stripes are observed upon hole doping; namely, when N h =2$n$ holes are introduced in the system, then n vertical stripes of length 4 along the short periodic direction are formed. The original antiferromagnetic order observed in the parent compound develops a π shift across each stripe, and the magnetic structure factor has a peak at wave vector k=(π-δ,π) with δ=2πN h /N=πN h /2L, where L=16. The electronic charge is also modulated, and the charge structure factor is maximized at $k$=(2δ,0). As electrons are removed from the system, intracell orbital nematicity with &#9001$n_{p_x}$&#9002 -&#9001$n_{p_y}$&#9002 ≠ 0 develops in the oxygen sector, as well as intercell magnetic nematicity with &#9001S$^z_{i,d}$(S$^z_{i+x,d}$-S$^z_{i+y,d}$)&#9002 ≠ 0 in the spin copper sector, in the standard notation. This occurs not only in rectangular but also in square 8×8 lattices. Our results suggest that the essence of the stripe spin and charge distribution experimentally observed in hole-doped cuprates is captured by unbiased Monte Carlo studies of a simple hole-doped charge-transfer insulator CuO 2 spin-fermion model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

The LISE package: solvers for static and time-dependent superfluid local density approximation equations in three dimensions

Nuclear implementation of the density functional theory (DFT) is at present the only microscopic framework applicable to the whole nuclear landscape. The extension of DFT to superfluid systems in the spirit of the Kohn-Sham approach, the superfluid local density approximation (SLDA) and its extension to time-dependent situations, time-dependent superfluid local density ap- proximation (TDSLDA), have been extensively used to describe various static and dynamical problems in nuclear physics, neutron star crust, and cold atom systems. In this paper, we present the codes that solve the static and time-dependent SLDA equations in three-dimensional coordinate space without any symmetry restriction. These codes are fully parallelized with the message passing interface (MPI) library and take advantage of graphic processing units (GPU) for accelerating execution. The dynamic codes have checkpoint/restart capabilities and for initial conditions one can use any generalized Slater determinant type of wave function. The code can describe a large number of physical problems: nuclear fission, collisions of heavy ions, the interaction of quantized vor- tices with nuclei in the nuclear star crust, excitation of superfluid fermion systems by time dependent external fields, quantum shock waves, domain wall generation and propagation, the dynamics of the Anderson-Bogoliubov-Higgs mode, dynamics of fragmented condensates, vortex rings dynamics, generation and dynamics of quantized vortices, their crossing and recombinations and the incipient phases of quantum turbulence.

Jin, Shi↗
DOE OSTI2019

Determinant quantum Monte Carlo study of exhaustion in the periodic Anderson model

The Kondo and periodic Anderson models describe many of the qualitative features of local moments coupled to a conduction band, and thereby the physics of materials such as the heavy fermions. In particular, when the exchange coupling J or hybridization V between the moments and the electrons of the metallic band is large, singlets form, quenching the magnetism. In the opposite, small J or V, limit, the moments survive and the conduction electrons mediate an effective interaction which can trigger long-range, often antiferromagnetic order. In the case of the Kondo model, where the moments are described by local spins, Nozières considered the possibility that the available conduction electrons within the Kondo temperature of the Fermi surface would be insufficient in number to accomplish the screening. Much effort in the literature has been devoted to the study of the temperature scales in the resulting “exhaustion” problem and how the “coherence temperature” where a heavy Fermi liquid forms is related to the Kondo temperature. Here, we study a version of the periodic Anderson model in which some of the conduction electrons are removed in a way which avoids the fermion sign problem and hence allows low-temperature quantum Monte Carlo simulations which can access both singlet formation and magnetic ordering temperature scales. Finally, we are then able to focus on a somewhat different aspect of exhaustion physics than previously considered: the effect of dilution on the critical V for the singlet-antiferromagnetic transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Infrared magneto-spectroscopy of two-dimensional and three-dimensional massless fermions: A comparison

Here, we report on a magneto-optical study of two distinct systems hosting massless fermions—two-dimensional graphene and three-dimensional HgCdTe tuned to the zero band gap condition at the point of the semiconductor-to-semimetal topological transition. Both materials exhibit, in the quantum regime, a fairly rich magneto-optical response, which is composed from a series of intra- and interband inter-Landau level resonances with for massless fermions typical √(B) dependence. The impact of the system's dimensionality and of the strength of the spin-orbit interaction on the optical response is also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Kohn-Sham Theory of the Fractional Quantum Hall Effect

We formulate the Kohn-Sham (KS) equations for the fractional quantum Hall effect by mapping the original electron problem into an auxiliary problem of composite fermions that experience a density dependent effective magnetic field. Self-consistent solutions of the KS equations demonstrate that our formulation captures not only configurations with nonuniform densities but also topological properties such as fractional charge and fractional braid statistics for the quasiparticles excitations. Lastly, this method should enable a realistic modeling of the edge structure, the effect of disorder, spin physics, screening, and of fractional quantum Hall effect in mesoscopic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Fractional θ angle, ’t Hooft anomaly, and quantum instantons in charge-q multi-flavor Schwinger model

This work examines non-perturbative dynamics of a 2-dimensional QFT by using discrete ’t Hooft anomaly, semi-classics with circle compactification and bosonization. We focus on charge- q N -flavor Schwinger model, and also Wess-Zumino-Witten model. We first apply the recent developments of discrete ’t Hooft anomaly matching to theories on R 2 and its compactification to R× S 1 L . We then compare the ’t Hooft anomaly with dynamics of the models by explicitly constructing eigenstates and calculating physical quantities on the cylinder spacetime with periodic and flavor-twisted boundary conditions. We find different boundary conditions realize different anomalies. Especially under the twisted boundary conditions, there are Nq vacua associated with discrete chiral symmetry breaking. Chiral condensates for this case have fractional θ dependence e i θ / Nq , which provides the Nq -branch structure with soft fermion mass. We show that these behaviors at a small circumference cannot be explained by usual instantons but should be understood by “quantum” instantons, which saturate the BPS bound between classical action and quantum-induced effective potential. The effects of the quantum-instantons match the exact results obtained via bosonization within the region of applicability of semi-classics. We also argue that large- N limit of the Schwinger model with twisted boundary conditions satisfy volume independence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

A duality web in condensed matter systems

We study various dualities in condensed matter systems. The dualities in three dimensions can be derived from a conjecture of a duality between a Dirac fermion theory and an interacting scalar field theory at a Wilson–Fisher fixed point and zero temperature in three dimensions. We show that the dualities are not affected by non-trivial holonomy, use a mean-field method to study the dualities, and discuss the dualities at a finite temperature. Finally, we combine a bulk theory, which is an Abelian p-form theory with a theta term in 2p+2 dimensions, and a boundary theory, which is a 2p+1 dimensional theory, to discuss constraints and difficulties of a 2p+1 dimensional duality web.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

BCS-BEC crossover in two dimensions: A quantum Monte Carlo study

We investigate the crossover from Bardeen-Cooper-Schrieffer (BCS) superfluidity to Bose-Einstein condensation (BEC) in a two-dimensional Fermi gas at T= 0 using the fixed-node diffusion Monte Carlo method. We calculate the equation of state and the gap parameter as a function of the interaction strength, observing large deviations compared to mean-field predictions. In the BEC regime our results show the important role of dimer-dimer and atom-dimer interaction effects that are completely neglected in the mean-field picture. We also consider the highly polarized gas and the competition between a polaronic and a molecular picture.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗