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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Moiré commensurability and the quantum anomalous Hall effect in twisted bilayer graphene on hexagonal boron nitride

The quantum anomalous Hall (QAH) effect is sometimes observed in twisted bilayer graphene (tBG) when it is nearly aligned with an encapsulating hexagonal boron nitride (hBN) layer. We propose that the appearance or absence of the QAH effect in individual devices could be related to commensurability between the graphene/graphene and graphene/hBN moiré patterns. We identify a series of points in the (θ GG , θ GBN ) twist-angle space at which the two moiré patterns are commensurate, allowing moiré band theory to be applied, and we show that the band Chern numbers are in this case sensitive to a rigid in-plane hBN displacement. Given this property, we argue that the QAH effect is likely only when (i) the (θ GG , θ GBN ) twist-angle-pair is close enough to a commensurate point that the two moiré patterns yield a supermoiré pattern with a sufficiently long length scale, and (ii) the supermoiré has a percolating topologically nontrivial QAH phase. For twist angles far from commensurability, the hBN layer acts as a source of disorder that can destroy the QAH effect. Our proposal can explain a number of current experimental observations. Finally, further experimental studies that can test this proposal more directly are suggested.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bulk photovoltaic effect in hexagonal LuMnO 3 single crystals

Hexagonal manganites, such as h-LuMnO 3 , are ferroelectric and have a narrow electronic band gap of ≈1.5eV. Here we report on the photoresponse of h-LuMnO 3 single crystals. It is found that the short circuit photocurrent density (J sc ) and the open circuit voltage (V oc ) are dependent on the direction of the polarization plane of a linearly polarized impinging light. Its angular dependence indicates the contribution of bulk photovoltaic effect to the short circuit photocurrent (J BPE ). It is also observed that a switchable drift photocurrent, originating from the depoling field of the ferroelectric and thus tunable(<10%) by its polarization direction, also contributes to J sc . Although its presence precludes accurate determination of the bulk photovoltaic tensor elements and Glass coefficients, some bounds can be established. The Glass coefficients are found to be significantly larger than those obtained in BiFeO 3 . We argue that the smaller band gap of h-LuMnO 3 , its distinctive bipyramidal crystal field, and electronic configuration (3d 4 vs 3d 5 ), account for the difference and suggest a path towards ferroelectrics of higher photoconversion efficiency.

14 SOLAR ENERGY↗
DOE OSTI2023

Pressure-induced charge-transfer and structural transition in hexagonal multiferroic HoMnO 3

The structural properties of the hexagonal multiferroic ℎ-HoMnO 3 under high pressure have been explored using synchrotron x-ray diffraction and x-ray absorption spectroscopy in diamond anvil cells. The structure was found to undergo a pressure-induced phase transition at ~24 GPa to a rhombohedrally distorted superstructure, which is isostructural to the oxygen-loaded h-RMnO 3+δ (R = Y,Dy,Ho,Er; δ ≈ 0.28) phases found in the same systems. The driving force behind the phase transition is the highly compressible ab plane which facilitates a gradual charge disproportionation of Mn(III) with pressure. We speculate this stabilizes the spin-liquid phase due to ferromagnetic coupling between neighboring Mn(II)/Mn(IV) and Mn(III). In addition, we demonstrate that the structural behavior is highly susceptible to nonhydrostatic conditions and the choice of pressure medium should be carefully made.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Theory of electric, magnetic, and toroidal polarizations in crystalline solids with applications to hexagonal lonsdaleite and cubic diamond

Multipolar order in bulk crystalline solids is characterized by multipole densities-denoted as polarizations in this work-that cannot be cleanly defined using the concepts of classical electromagnetism. Here we use group theory to overcome this difficulty and present a systematic study of electric, magnetic, and toroidal multipolar order in crystalline solids. Based on our symmetry analysis, we identify five categories of polarized matter, each of which is characterized by distinct features in the electronic band structure. For example, Rashba spin splitting in electropolar bulk materials like wurtzite represents the electric dipolarization in these materials. We also develop a general formalism of indicators for individual multipole densities that provide a physical interpretation and quantification of multipolar order. Our work clarifies the relation between patterns of localized multipoles and macroscopic multipole densities they give rise to. To illustrate the general theory, we discuss its application to polarized variants of hexagonal lonsdaleite and cubic diamond structures. In conclusion, our work provides a general framework for classifying and expanding current understanding of multipolar order in complex materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effect of hexagonal patterned arrays and defect geometry on the critical current of superconducting films

Understanding the effect of pinning on the vortex dynamics in superconductors is a key factor towards controlling critical current values. Large-scale simulations of vortex dynamics can provide a rational approach to achieve this goal. Here, we use the time-dependent Ginzburg-Landau equations to study thin superconducting films with artificially created pinning centers arranged periodically in hexagonal lattices. We calculate the critical current density for various geometries of the pinning centers—varying their size, strength, and density. Furthermore, we shed light upon the influence of pattern distortion on the magnetic-field-dependent critical current. We compare our result directly with available experimental measurements on patterned molybdenum-germanium films, obtaining good agreement. In conclusion, our results give important systematic insights into the mechanisms of pinning in these artificial pinning landscapes and open a path for tailoring superconducting films with desired critical current behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Electronic structure and direct observation of ferrimagnetism in multiferroic hexagonal YbFeO 3

Here, the magnetic interactions between rare-earth and Fe ions in hexagonal rare-earth ferrites (h–RFeO 3 ), may amplify the weak ferromagnetic moment on Fe, making these materials more appealing as multiferroics. To elucidate the interaction strength between the rare-earth and Fe ions as well as the magnetic moment of the rare-earth ions, element-specific magnetic characterization is needed. Using x-ray magnetic circular dichroism, we have studied the ferrimagnetism in h–YbFeO 3 by measuring the magnetization of Fe and Yb separately. The results directly show antialignment of magnetization of Yb and Fe ions in h–YbFeO 3 at low temperature, with an exchange field on Yb of about 17 kOe. The magnetic moment of Yb is about 1.6μ B at low temperature, significantly reduced compared with the 4.5μ B moment of a free Yb 3+ . In addition, the saturation magnetization of Fe in h–YbFeO 3 has a sizable enhancement compared with that in h–LuFeO 3 . These findings directly demonstrate that ferrimagnetic order exists in h–YbFeO 3 ; they also account for the enhancement of magnetization and the reduction of coercivity in h–YbFeO 3 compared with those in h–LuFeO 3 at low temperature, suggesting an important role for the rare-earth ions in tuning the multiferroic properties of h–RFeO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Conical wave propagation and diffraction in two-dimensional hexagonally packed granular lattices

We explore linear and nonlinear mechanisms for conical wave propagation in two-dimensional lattices in the realm of phononic crystals. As a prototypical example, a statically compressed granular lattice of spherical particles arranged in a hexagonal packing configuration is analyzed. Upon identifying the dispersion relation of the underlying linear problem, the resulting diffraction properties are considered. Analysis both via a heuristic argument for the linear propagation of a wave packet and via asymptotic analysis leading to the derivation of a Dirac system suggests the occurrence of conical diffraction. This analysis is valid for strong precompression, i.e., near the linear regime. For weak precompression, conical wave propagation is still possible, but the resulting expanding circular wave front is of a nonoscillatory nature, resulting from the complex interplay among the discreteness, nonlinearity, and geometry of the packing. Lastly, the transition between these two types of propagation is explored.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Face Centered Cubic and Hexagonal Close Packed Skyrmion Crystals in Centrosymmetric Magnets

Skyrmions are disklike objects that typically form triangular crystals in two-dimensional systems. This situation is analogous to the so-called pancake vortices of quasi-two-dimensional superconductors. The way in which Skyrmion disks or “pancake Skyrmions” pile up in layered centrosymmetric materials is dictated by the interlayer exchange. Here, unbiased Monte Carlo simulations and simple stabilization arguments reveal face centered cubic and hexagonal close packed Skyrmion crystals for different choices of the interlayer exchange, in addition to the conventional triangular crystal of Skyrmion lines. Moreover, an inhomogeneous current induces a sliding motion of pancake Skyrmions, indicating that they behave as effective mesoscale particles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Optical Trapping of High-Aspect-Ratio NaYF Hexagonal Prisms for kHz-MHz Gravitational Wave Detectors

Here, we present experimental results on optical trapping of Yb-doped β-NaYF subwavelength-thickness high-aspect-ratio hexagonal prisms with a micron-scale radius. The prisms are trapped in vacuum using an optical standing wave, with the normal vector to their face oriented along the beam propagation direction, yielding much higher trapping frequencies than those typically achieved with microspheres of similar mass. This platelike geometry simultaneously enables trapping with low photon-recoil-heating, high mass, and high trap frequency, potentially leading to advances in high frequency gravitational wave searches in the Levitated Sensor Detector, currently under construction. The material used here has previously been shown to exhibit internal cooling via laser refrigeration when optically trapped and illuminated with light of suitable wavelength. Employing such laser refrigeration methods in the context of our work may enable higher trapping intensity and thus higher trap frequencies for gravitational wave searches approaching the several hundred kilohertz range.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Optically Active Spin Defects in Few-Layer Thick Hexagonal Boron Nitride

Optically active spin defects in hexagonal boron nitride (hBN) are promising quantum systems for the design of two-dimensional quantum sensing units offering optimal proximity to the sample being probed. In this Letter, we first demonstrate that the electron spin resonance frequencies of boron vacancy centers ($V$$^{–}_{B}$) can be detected optically in the limit of few-atomic-layer thick hBN flakes despite the nanoscale proximity of the crystal surface that often leads to a degradation of the stability of solid-state spin defects. We then analyze the variations of the electronic spin properties of $V$$^{–}_{B}$ centers with the hBN thickness with a focus on (i) the zero-field splitting parameters, (ii) the optically induced spin polarization rate and (iii) the longitudinal spin relaxation time. Furthermore, this Letter provides important insights into the properties of $V$$^{–}_{B}$ centers embedded in ultrathin hBN flakes, which are valuable for future developments of foil-based quantum sensing technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Linearly aligned single-chiral vortices in hexagonal manganites by in situ electric arc heating

Nanoscale topological defects, such as vortices and skyrmions in ferroic systems, have been intensively investigated due to their intriguing properties and behaviors. In addition to harnessing and tuning their functionalities, spatial manipulation and control of topological defects as functional elements are important for future nanotechnologies. Here in this paper, we report a linear alignment behavior of single-chiral vortices observed in thin transmission electron microscopy samples of multiferroic hexagonal manganites during an in situ heating experiment. In order to avoid chemical degradation during high-temperature heating in vacuum, we have utilized a rapid heating and quenching by in situ electric arcing. Using atomic resolution electron microscopy and phase-field simulation, we found that vortices and antivortices formed near the phase transition temperature are pulled out in the opposite directions by mechanical strain to leave single-chiral vortices linearly aligned along an isothermal line formed during quenching. In conclusion, Oour study provides important insight into spatial manipulation of the topological defects in oxide multiferroics by investigating far-equilibrium dynamics of symmetry-breaking continuous phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Anisotropic thermal transport in bulk hexagonal boron nitride

Hexagonal boron nitride (h-BN) has received great interest in recent years as a wide band-gap analog of graphene-derived systems along with its potential in a wide range of applications, for example, as the dielectric layer for graphene devices. However, the thermal transport properties of h-BN, which can be critical for device reliability and functionality, are little studied both experimentally and theoretically. The primary challenge in the experimental measurements of the anisotropic thermal conductivity of h-BN is that typically the sample size of h-BN single crystals is too small for conventional measurement techniques, as state-of-the-art technologies synthesize h-BN single crystals with lateral sizes only up to 2.5 mm and thicknesses up to 200 μm. Recently developed time-domain thermoreflectance (TDTR) techniques are suitable to measure the anisotropic thermal conductivity of such small samples, as it only requires a small area of 50 × 50 μm 2 for the measurements. Accurate atomistic modeling of thermal transport in bulk h-BN is also challenging due to the highly anisotropic layered structure. Here we conduct an integrated experimental and theoretical study on the anisotropic thermal conductivity of bulk h-BN single crystals over the temperature range of 100–500 K using TDTR measurements with multiple modulation frequencies and a full-scale numerical calculation of the phonon Boltzmann transport equation starting from first principles. Our experimental and numerical results compare favorably for both the in-plane and the through-plane thermal conductivities. We observe unusual temperature dependence and phonon-isotope scattering in the through-plane thermal conductivity of h-BN and elucidate their origins. Here, this article not only provides an important benchmark of the anisotropic thermal conductivity of h-BN, but also develops fundamental insight into the nature of phonon transport in this highly anisotropic layered material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Interfacial electronic states of misfit heterostructure between hexagonal ZnO and cubic NiO

The combination of materials with dissimilar symmetries can induce a large amount of stress at the interfacial layer of films, thereby promoting the appearance of novel properties in related devices. The study of the interfacial state is critical for determining the inner mechanism. In this work, the misfit heterostructure between cubic NiO films and wurtzite ZnO is investigated. A NiO film grown using molecular beam epitaxy on a ZnO substrate shows a highly (100)-oriented texture featuring three domains with a rotation angle of 30°, which is in agreement with first principles calculations. Misfit-induced dislocations and lattice distortions within the interfacial layers of the NiO film give rise to interfacial electronic states, which are different from those in bulk; these electronic states are analyzed by in situ synchrotron-based x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, x-ray absorption spectroscopy, and ex situ electron energy loss spectroscopy. Additionally, the origin of these interfacial states is discussed. This work aims to provide insights for the integration of semiconducting hexagonal ZnO with other functional materials that have a cubic symmetry. Additionally, we investigate the integration of photon and electron-based techniques to explore the interfacial states of complex interfaces, which is an important aspect of material science.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Widely spaced planes of magnetic dimers in the Ba 6 Y 2 Rh 2 Ti 2 O 17-δ hexagonal perovskite

In this work, we report the synthesis and initial characterization of Ba 6 Y 2 Rh 2 Ti 2 O 17-δ , a previously unreported material, to the best of our knowledge, with a hexagonal symmetry structure. Face-sharing RhO 6 octahedra form triangular planes of Rh 2 O 9 dimers that are widely separated in the perpendicular direction. The material displays a small effective magnetic moment, due to the Rh ions present, and a negative Curie-Weiss temperature. The charge transport and optical band gaps are very similar, near 0.16 eV. A large upturn in the heat capacity at temperatures below 1 K, suppressed by applied magnetic fields larger than μ 0 H = 2T, is observed. A large T-linear term in the specific heat (&gamma; = 166 mJ/mol f.u-K 2 ) is seen, although the material is insulating at low temperatures. These results suggest the possibility of a spin liquid ground state in this material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Asymmetric equilibrium core structures of pyramidal-II < c + a > dislocations in ten hexagonal-close-packed metals

The structures of pyramidal-II < c + a > dislocations, one of the most important defects in structural hexagonal-close-packed (HCP) metals, have not been fully characterized for many of the HCP metals in use today. Here, we employ ab initio informed phase-field dislocation dynamics to determine the minimum energy structure of pyramidal {1¯1¯22} < 11¯23 > dislocations in ten HCP metals, including Be, Co, Mg, Re, Ti, Zn, Cd, Hf, Y, and Zr. As input for the simulations, we calculate, using first-principles density functional theory, the {1¯1¯22} generalized stacking fault energy (GSFE) curves for all ten metals. From these calculations, it is found that magnetism in Co is necessary for achieving a local minimum in the GSFE curve. We observe in simulations that edge and screw character dislocations split into two partials separated by a low-energy intrinsic stacking fault. The splitting distance is shown to scale inversely with the local minimum energy normalized by the product of its shear modulus and Burgers vector. Interestingly, some HCP metals exhibit an asymmetric structure, with either unequal partial Burgers vectors or widths, in contrast to the symmetric configuration expected from linear elastic dislocation theory. We explain these structures by properties of the local maxima in their GSFE curves. Metals with larger degrees of elastic anisotropy result in dislocations with larger splitting distances than would be expected under the commonly used assumption of elastic isotropy. Furthermore, these findings on the sizes and asymmetry in the structures of pyramidal-II < c + a > dislocations are fundamental to understanding how these dislocations glide and interact or react with other defects when these metals are mechanically strained.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Carbon trimer as a 2 eV single-photon emitter candidate in hexagonal boron nitride: A first-principles study

The generation of single-photon emitters in hexagonal boron nitride around 2 eV emission is experimentally well recognized; however, the atomic nature of these emitters is unknown. In this Letter, we use first-principles calculations to demonstrate that carbon trimer substitutional defect (C 2 C N ) is a possible source of 2 eV single-photon emitter in hBN. Here, we showcase the calculations of a complete set of static and dynamical properties related to quantum defects, including exciton-defect couplings and electron-phonon interactions, from both density functional theory and many-body perturbation theory. In particular, we show that it is critical to consider both radiative and nonradiative processes when comparing with experimental lifetime for known 2 eV emitters. We find that C 2 C N has several key physical properties matching the ones of experimentally observed single-photon emitters. These include the zero-phonon line (2.13 eV), Huang-Rhys factor (1.35), photoluminescence lifetime (2.19 ns), phonon-sideband energy (180 meV), and photoluminescence spectrum. The identification of defect candidates for 2 eV emission paves the way for controllable single-photon emission generation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic excitations from the hexagonal spin clusters in the 𝑆 = $\frac{1}{2}$ distorted honeycomb lattice antiferromagnet Cu 2 ⁢(pymca)⁢ 3 ⁢(ClO 4 )

Cu 2 ⁢(pymca) ⁢3 (ClO 4 ) (pymca: pyrimidine-2-carboxylate) consists of a slightly distorted honeycomb lattice of Cu 2+ spins, which shows no long-range magnetic order down to 0.6 K. A magnetization study revealed 1/3 and 2/3 plateau phases [A. Okutani et al., J. Phys. Soc. Jpn. 88, 013703 (2019)], which is not expected for regular honeycomb antiferromagnets. Inelastic neutron scattering experiments were performed using a powder sample to investigate the exchange interactions of this material. The spin excitations from the singlet ground state to the first three triplet states, predicted from the antiferromagnetic hexagonal spin cluster interacting with 3.9 meV, were observed. Using the exact diagonalization methods, the intercluster coupling was estimated from the excitation peak width to be about 20% of the intracluster interaction, which is consistent with the previously reported value. Finally, our exchange path model explains the anisotropic exchange interactions in the distorted honeycomb plane.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A challenging interpretation of a hexagonally layered protein structure

The authors describe the structure determination of a hexagonally layered protein structure that suffered from a complicated combination of translational non-crystallographic symmetry and hemihedral twinning. This case serves as a reminder that broken crystallographic symmetry resulting from doubling of a unit-cell axis often requires a new choice of origin. The carboxysome is a giant protein complex that acts as a metabolic organelle in cyanobacteria and some chemoautotrophs. Its outer structure is formed by the assembly of thousands of copies of hexameric shell protein subunits into a molecular layer. The structure determination of a CcmK1 shell protein mutant (L11K) from the β-carboxysome of the cyanobacterium Synechocystis PCC6803 led to challenges in structure determination. Twinning, noncrystallographic symmetry and packing of hexameric units in a special arrangement led to initial difficulties in space-group assignment. The correct space group was clarified after initial model refinement revealed additional symmetry. This study provides an instructive example in which broken symmetry requires a new choice of unit-cell origin in order to identify the highest symmetry space group. An additional observation related to the packing arrangement of molecules in this crystal suggests that these hexameric shell proteins might have lower internal symmetry than previously believed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗