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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Magnetic phase transitions in quantum spin-orbital liquids

Here, we investigate the spin and orbital correlations of a superexchange model with spin $\textit{S}$ = 1 and orbital $\textit{L}$ = 1 relevant for $5d^4$ transition-metal Mott insulators, using exact diagonalization and density matrix renormalization group (DMRG). For spin-orbit coupling λ = 0, the orbitals are in an entangled state that is decoupled from the spins. We find two phases with increasing λ: (I) the $\textit{S}$2 phase with two peaks in the structure factor for λ ≤ λ$_{c1}$ ≈ 0.34$\textit{J}$ where $\textit{J}$ is the ferromagnetic exchange; and, (II) the $\textit{S}$1 phase for λ$_{c1}$ < λ ≤ λ$_{c2}$ ≈ 1.2$\textit{J}$ with emergent antiferromagnetic correlations. Both $\textit{S}$1 and $\textit{S}$2 phases are shown to exhibit power-law correlations, indicative of a gapless spectrum. Upon increasing λ > λ$_{c2}$ leads to a product state of local spin-orbital singlets that exhibit exponential decay of correlations, indicative of a gapped phase. We obtain insights into the phases from the well-known Uimin-Lai-Sutherland model in an external field that provides an approximate description of our model within mean-field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory

We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly adopted Gutzwiller approximation (GA), which is a major source of inaccuracy. Instead, the theory uses an approximation that is based on the occupation probability of the on-site configurations, rather than approximations that decouple the site-site correlations as used in the GA. We test the theory in the one-dimensional and two-dimensional Hubbard models at various electron densities and find that GCGM reproduces energies and double occupancies in reasonable agreement with benchmark data at a very small computational cost.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Imitation of spin density wave order in Cu 3 Nb 2 O 8

Spin density waves, based on modulated local moments, are usually associated with metallic materials, but have recently been reported in insulators which display coupled magnetic and structural order parameters. Here, we discuss one such example, the multiferroic Cu 3 Nb 2 O 8 , which is reported to undergo two magnetic phase transitions, first to an unknown antiferromagnetic phase at $T_N$ ≈ 26.5 K , and then to a helicoidal structure coupled to an electric polarization below $T_2$ ≈ 24 K which breaks the crystallographic inversion symmetry. By analogy with other complex oxides, one might naturally expect this intermediate phase to be a spin density wave phase. We apply spherical polarimetry to confirm the low-temperature magnetic structure, yet only observe a single magnetic phase transition to helicoidal order. We argue that the reported unknown phase actually supports an imitation spin density wave which originates from a decoupling of the components of the magnetic order parameter, as allowed by symmetry and driven by thermal fluctuations. This provides a mechanism for the magnetic, but not nuclear, structure to break inversion symmetry thereby creating an intermediate phase in the proximity of $T_N$ which imitates a spin density wave. As the temperature is reduced, this intermediate structure destabilizes the crystal such that a structural chirality is induced, as reflected by the emergence of the electric polarization, and the imitation spin density wave relaxes into a generic helicoid. This scenario in which critical fluctuations allow the magnetic structure to break inversion symmetry while the crystal structure remains centrosymmetric might be relevant to other complex multiferroics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Linear dichroism infrared resonance in overdoped, underdoped, and optimally doped cuprate superconductors

By measuring the polarization changes in terahertz, infrared, and visible radiation over an extended energy range (3–2330 meV), we observe symmetry breaking in cuprate high-temperature superconductors over wide energy, doping, and temperature ranges. We measure the polarization rotation (Re[$θ_F$]) and ellipticity (Im[$θ_F$]) of transmitted radiation through thin films as the sample is rotated. We observe a twofold rotational symmetry in $θ_F$, which is associated with linear dichroism (LD) and occurs when electromagnetic radiation polarized along one direction is absorbed more strongly than radiation polarized in the perpendicular direction. Such polarization anisotropies can be generally associated with symmetry breakings. We measure the amplitude of the LD signal and study its temperature, energy, and doping dependence. The LD signal shows a resonant behavior with a peak in the few hundred meV range, which is coincident with the midinfrared optical feature that has been associated with the formation of the pseudogap state. In this work, the strongest LD signal is found in underdoped films, although it is also observed in optimally and overdoped samples. The LD signal is consistent with an electronic nematic order which is decoupled from the crystallographic axes as well as novel magnetoelectric effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Manipulation of electronic property of epitaxial graphene on SiC substrate by Pb intercalation

Manipulating the electronic properties of graphene has been a subject of great interest since it can aid material design to extend the applications of graphene to many different areas. Here, we systematically investigate the effect of lead (Pb) intercalation on the structural and electronic properties of epitaxial graphene on the SiC(0001) substrate. We show that the band structure of Pb-intercalated few-layer graphene can be effectively tuned through changing intercalation conditions, such as coverage, location of Pb, and the initial number of graphene layers. Lead intercalation at the interface between the buffer layer (BL) and the SiC substrate decouples the BL from the substrate and transforms the BL into a p-doped graphene layer. We also show that Pb atoms tend to donate electrons to neighboring layers, leading to an n-doping graphene layer and a small gap in the Dirac cone under a sufficiently high Pb coverage. This paper provides useful guidance for manipulating the electronic properties of graphene layers on the SiC substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nanoscale functionalized superconducting transport channels as photon detectors

Herein, single-photon detectors have typically consisted of macroscopic materials where both the photon absorption and transduction to an electrical signal happen. Newly proposed designs suggest that large arrays of nanoscale detectors could provide improved performance in addition to decoupling the absorption and transduction processes. Here we study the properties of such a detector consisting of a nanoscale superconducting (SC) transport channel functionalized by a photon absorber. We explore two detection mechanisms based on photoinduced electrostatic gating and magnetic effects. To this end we model the narrow channel as a one-dimensional atomic chain and use a self-consistent Keldysh-Nambu Green's function formalism to describe nonequilibrium effects and SC phenomena. We consider cases where the photon creates electrostatic and magnetic changes in the absorber, as well as devices with strong and weak coupling to the metal leads. Our results indicate that the most promising case is when the SC channel is weakly coupled to the leads and in the presence of a background magnetic field, where photoexcitation of a magnetic molecule can trigger a SC-to-normal transition in the channel that leads to a change in the device current several times larger than in the case of a normal-phase channel device.

1-dimensional systems↗
DOE OSTI2021

Hierarchical excitations from correlated spin tetrahedra on the breathing pyrochlore lattice

The hierarchy of the coupling strengths in a physical system often engenders an effective model at low energies where the decoupled high-energy modes are integrated out. Here, using neutron scattering, we show that the spin excitations in the breathing pyrochlore lattice compound CuInCr 4 S 8 are hierarchical and can be approximated by an effective model of correlated tetrahedra at low energies. At higher energies, intratetrahedron excitations together with strong magnon-phonon couplings are observed, which suggests the possible role of the lattice degree of freedom in stabilizing the spin tetrahedra. Finally, our work illustrates the spin dynamics in CuInCr 4 S 8 and demonstrates a general effective-cluster approach to understand the dynamics on the breathing-type lattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Experimental evidence that zinc impurities pin pair-density-wave order in La 2-x Ba x CuO 4

Both Zn doping and c-axis magnetic fields have been observed to increase the spin stripe order in La 2-x Ba x CuO 4 with x close to 1/8. For x = 0.095, the applied magnetic field also causes superconducting layers to decouple, presumably by favoring pair-density-wave order that consequently frustrates interlayer Josephson coupling. Here we show that introducing 1% Zn also leads to an initial onset of two-dimensional (2D) superconductivity, followed by 3D superconductivity at lower temperatures, even in zero field. Overall, we infer that the Zn pins pair-density-wave order locally, establishing the generality of such behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Peierls transition, ferroelectricity, and spin-singlet formation in monolayer VOI 2

Using ab initio density functional theory and single-orbital Hubbard model calculations via the density matrix renormalization group method, we systematically studied the monolayer VOI 2 with a 3d 1 electronic configuration. Our phonon calculations indicate that the orthorhombic Pmm2 FE-II phase is the most likely ground state, involving a ferroelectric (FE) distortion along the a axis and V-V dimerization along the b axis. Specifically, the “pseudo Jahn-Teller” effect caused by the coupling between empty V (d xz/yz and d 3z 2 -r 2 ) and O 2p states is proposed as the mechanism that stabilizes the FE distortion from the paraelectric phase. Moreover, the half-filled metallic d xy band displays a Peierls instability along the b axis, inducing a V-V dimerization. Additionally, we found very short-range antiferromagnetic coupling along the V-V chain due to the formation of nearly decoupled spin singlets in the ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Subdimensional criticality: Condensation of lineons and planons in the X-cube model

We study quantum phase transitions out of the fracton ordered phase of the Z N X-cube model. These phase transitions occur when various types of subdimensional excitations and their composites are condensed. The condensed phases are either trivial paramagnets, or are built from stacks of D = 2 or 3 deconfined gauge theories, where D is the spatial dimension. Here, the nature of the phase transitions depends on the excitations being condensed. Upon condensing dipolar bound states of fractons or lineons, for N ≥ 4 we find stable critical points described by decoupled stacks of D = 2 conformal field theories. Upon condensing lineon excitations, when N > 4 we find a gapless phase intermediate between the X-cube and condensed phases, described as an array of D = 1 conformal field theories. In all these cases, effective subsystem symmetries arise from the mobility constraints on the excitations of the X-cube phase and play an important role in the analysis of the phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Multiband superconductivity in V 3 Si determined from studying the response to controlled disorder

The London penetration depth, λ(T), was measured in a single crystal V 3 Si. The superfluid density obtained from this measurement shows a distinct signature of two almost decoupled superconducting gaps. This alone is insufficient to distinguish between s ± and s ++ pairing states, but it can be achieved by studying the effect of a controlled non-magnetic disorder on the superconducting transition temperature, T c . For this purpose, the same V 3 Si crystal was sequentially irradiated by 2.5 MeV electrons three times, repeating the measurement between the irradiation runs. A total dose of 10 C/cm 2 (6.24 × 10 19 electrons/cm 2 ) was accumulated, for which T c has changed from 16.4 K in a pristine state to 14.7 K (9.3 %). This substantial suppression is impossible for a single isotropic gap, but also it is not large enough for a sign-changing s± pairing state. Our electronic band-structure calculations show how five bands crossing the Fermi energy can be naturally grouped to support two effective gaps, not dissimilar from the iron pnictides physics. We analyze the results using two-gap models for both, λ(T) and T c , which describe the data very well. Finally, the experimental results and theoretical analysis provide strong support for an s ++ superconductivity with two unequal gaps, Δ 1 (0) ≈ 2.53 meV and Δ 2 (0) ≈ 1.42 meV, and a very weak inter-band coupling in V 3 Si superconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Deconvolving the components of the sign problem

Auxiliary field quantum Monte Carlo simulations of interacting fermions require sampling over a Hubbard-Stratonovich field h introduced to decouple the interactions. The weight for a given configuration involves the products of the determinant of matrices $M_σ(h)$ where σ labels the species, and hence is typically not positive definite. Indeed, the average sign $\langle \mathscr {L} \rangle$ of the determinants goes to zero exponentially with increasing spatial size and decreasing temperature for most Hamiltonians of interest. This statement, however, does not explicitly separate two possible origins for the vanishing of $\langle \mathscr {L} \rangle$. Does $\langle \mathscr {L} \rangle$ → 0 because randomly chosen field configurations have det[M(h)] < 0, or does the sign problem arise because the specific subset of configurations chosen by the weighting function have a greater preponderance of negative values? In the latter case, the process of weighting the configurations with |det[M(h)]| might steer the simulation to a region of configuration space of h where positive and negative determinants are equally likely, even though randomly chosen h would preferentially have determinants with a single dominant sign. Here in this paper, we address the relative importance of these two mechanisms for the vanishing of $\langle \mathscr {L} \rangle$ in quantum simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhanced superconductivity and electron correlations in intercalated ZrTe 3

We report charge density waves (CDWs) with superconductivity, competing Fermi surface instabilities, and collective orders have captured much interest in two-dimensional van der Waals (vdW) materials. Understanding the CDW suppression mechanism, its connection to the emerging superconducting state, and electronic correlations provides opportunities for engineering the electronic properties of vdW heterostructures and thin-film devices. Using a combination of the thermal transport, x-ray photoemission spectroscopy, Raman measurements, and first-principles calculations, we observe an increase in electronic correlations of the conducting states as the CDW is suppressed in ZrT e3 with 5% Cu and Ni intercalation in the vdW gap. As superconductivity emerges, intercalation brings not only decoupling of quasi-one-dimensional conduction electrons with phonons as a consequence of intercalation-induced lattice expansion but also a drastic increase in Zr 2+ at the expense of Zr 4+ metal atoms. These observations not only demonstrate the potential of atomic intercalates in the vdW gap for ground-state tuning but also illustrate the crucial role of the Zr metal valence in the formation of collective electronic orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Renormalization of Ising cage-net model and generalized foliation

A large class of type-I fracton models, including the X-cube model, have been found to be fixed points of the foliated renormalization group (RG). The system size of such foliated models can be changed by adding or removing decoupled layers of 2D topological states and continuous deformation of the Hamiltonian. In this paper, we study a closely related model—the Ising cage-net model—and find that this model is not foliated in the same sense. In fact, we point out certain unnatural restrictions in the foliated RG, and find that removing these restrictions leads to a generalized foliated RG under which the Ising cage-net model is a fixed point, and which includes the original foliated RG as a special case. The Ising cage-net model thus gives a prototypical example of the generalized foliated RG, and its system size can be changed either by condensing/uncondensing bosonic planon excitations near a 2D plane or through a linear-depth quantum circuit in the same plane. Additionally, we show that these two apparently different RG procedures are closely related, as they lead to the same gapped boundary when implemented in part of a plane. Finally, we briefly discuss the implications for foliated fracton phases, whose universal properties will need to be reexamined in light of the generalized foliated RG.

2-dimensional systems↗
DOE OSTI2023

Quantum spin ice response to a magnetic field in the dipole-octupole pyrochlore Ce 2 Zr 2 O 7

The pyrochlore magnet Ce 2 Zr 2 O 7 has attracted much attention as a quantum spin ice candidate whose novelty derives in part from the dipolar-octupolar nature of the Ce 3+ pseudospin-1/2 degrees of freedom it possesses. We report heat capacity measurements on single crystal samples of Ce 2 Zr 2 O 7 down to T~0.1K in a magnetic field along the [$1,\bar{1},0$] direction. These measurements show that the broad hump in the zero-field heat capacity moves higher in temperature with increasing field strength and is split into two separate humps by the [$1,\bar{1},0$] magnetic field at ~2T. These separate features are due to the decomposition of the pyrochlore lattice into effectively decoupled chains for fields in this direction: One set of chains (α chains) is polarized by the field while the other (β chains) remains free. This situation is similar to that observed in the classical spin ices Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 , but with the twist that here the strong transverse exchange interactions produce substantial quantum effects. Our theoretical modeling suggests that the β chains are close to a critical state, with nearly-gapless excitations. We also report elastic and inelastic neutron scattering measurements on single crystal Ce 2 Zr 2 O 7 in [$1,\bar{1},0$] and [0,0,1] magnetic fields at temperatures down to T=0.03K. The elastic scattering behaves consistently with the formation of independent chains for a [$1,\bar{1},0$] field, while the [0,0,1] field produces a single field-induced elastic magnetic Bragg peak at (0,2,0) and equivalent wavevectors, indicating a polarized spin ice state for fields above ~3T. For both [$1,\bar{1},0$] and [0,0,1] magnetic fields, our inelastic neutron scattering results show an approximately dispersionless continuum of scattering that increases in both energy and intensity with increasing field strength. By modeling the complete set of experimental data using numerical linked cluster and semiclassical molecular dynamics calculations, we demonstrate the dominantly multipolar nature of the exchange interactions in Ce 2 Zr 2 O 7 and the smallness of the parameter θ, which controls the mixing between dipolar and octupolar degrees of freedom. Finally, these results support previous estimates of the microscopic exchange parameters and place strong constraints on the theoretical description of this prominent spin ice candidate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Topological and magnetic phase transitions in the bilayer Kitaev-Ising model

We investigate the phase diagram of a bilayer Kitaev honeycomb model with Ising interlayer interactions, deriving effective models via perturbation theory and performing Majorana mean-field theory calculations. We show that a diverse array of magnetic and topological phase transitions occur, depending on the direction of the interlayer Ising interaction and the relative sign of Kitaev interactions. When two layers have the same sign of the Kitaev interaction, a first-order transition from a Kitaev spin liquid to a magnetically ordered state takes place. The magnetic order points along the Ising axis and it is (anti)ferromagnetic for (anti)ferromagnetic Kitaev interactions. However, when two layers have opposite signs of the Kitaev interaction, we observe a notable weakening of magnetic ordering tendencies and the Kitaev spin liquid survives up to a remarkably larger interlayer exchange. Our mean-field analysis suggests the emergence of an intermediate gapped ℤ 2 spin-liquid state, which eventually becomes unstable upon vison condensation. The confined phase is described by a highly frustrated 120° compass model. We furthermore use perturbation theory to study the model with the Ising axis pointing along the $\hat{z}$ axis or lying in the 𝑥⁢𝑦 plane. In both cases, our analysis reveals the formation of one-dimensional Ising chains, which remain decoupled in perturbation theory, resulting in a subextensive ground-state degeneracy. Our results highlight the interplay between topological order and magnetic ordering tendencies in bilayer quantum spin liquids.

Kitaev model↗
DOE OSTI2024

Impact of symmetry breaking and spin-orbit coupling on the band gap of halide perovskites

Halide perovskite (HP) materials have recently emerged as a class of semiconductors with immense promise for various optoelectronic applications, ranging from solar cells to light-emitting diodes. One of the unique attributes of HPs is their tunable band gaps with different factors governing their value. Furthermore, the first factor is related to relativistic corrections [“mass-Darwin,” connected to the ns 2 lone pairs, and spin-orbit coupling (SOC)] that induce an orbital shift or degeneracy splitting, resulting in a band-gap reduction. The second factor involves the structural configuration: in HPs the local symmetry of each Wyckoff position tends to be broken, inducing an opening of the band gap. Based on high-throughput density functional theory calculations, this paper systematically studies a possible self-cancelation on the band-gap correction for HPs when the polymorphous configuration—structural effects—and the SOC—electronic effects—are included. Our results indicate that the nature of interplay between SOC and symmetry breaking (SB) is that they are independent decoupling effects to describe the band-gap magnitude in halide perovskites. As a result of that, we observe a transitivity of the band-gap description; i.e., if we know the band gap of halide perovskites without SB and SOC, we can independently add the effects of band-gap reduction due to SOC and band-gap opening due to SB, regardless of the order in which these effects are considered.

14 SOLAR ENERGY↗
DOE OSTI2025

Dynamic compression effects of H 2 ⁡O in a dynamic diamond anvil cell: Origin of metastable ice VII and its crystal growth kinetics

We report on the structural verification of metastable ice VII solidifying in the phase space of ice VI at 1.80 GPa at room temperature. Using time-resolved (TR) x-ray diffraction and TR ruby luminescence paired with high-speed microphotography utilizing a dynamic diamond anvil cell, an initial compression rate range from 0.12 to 95.84 GPa/s was explored. The solidification pressure of metastable ice VII has a potential sigmoidal dependence upon compression rate with a turnover compression rate of ∼80 GPa/s. The preferred crystallization of ice VII in the stability field of ice VI is due to the increased nucleation rate of ice VII over ice VI at 1.77 GPa that is driven by the surface energy difference between the liquid and solid phases along with the change in Gibbs free energy of solidification. The dynamic pressure-volume–compression behaviors of ice phases (VI and VII) show a lattice stiffening in both phases, especially during the compression loading. It is also found that the compression rate greatly affects the solid-solid phase transition between ice VI and VII but does not affect the liquid-solid transition between water and ice VI as much. Lastly, a third phase transition was found to occur after metastable ice VII transforms into high-density amorphous (HDA) ice, which could be a disordered hydrogen-bonded network configuration of ice VII forming out of HDA ice facilitated by the decoupling of the oxygen movement and reorientation of the H 2⁡ O molecule. These results demonstrate the complexity of a seemingly simple molecule H 2⁡ O, how it can readily change its static properties with the modification of (de)compression rate, and highlight the need to use multiple TR structural and spectroscopic probes at higher time resolutions to realize the most comprehensive understanding.

Chemical bonding↗