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DOE OSTI2016

Nonlocal correlations in the orbital selective Mott phase of a one-dimensional multiorbital Hubbard model

Here, we study nonlocal correlations in a three-orbital Hubbard model defined on an extended one-dimensional chain using determinant quantum Monte Carlo and density matrix renormalization group methods. We focus on a parameter regime with robust Hund's coupling, which produces an orbital selective Mott phase (OSMP) at intermediate values of the Hubbard U , as well as an orbitally ordered ferromagnetic insulating state at stronger coupling. An examination of the orbital- and spin-correlation functions indicates that the orbital ordering occurs before the onset of magnetic correlations in this parameter regime as a function of temperature. In the OSMP, we find that the self-energy for the itinerant electrons is momentum dependent, indicating a degree of nonlocal correlations while the localized electrons have largely momentum independent self-energies. These nonlocal correlations also produce relative shifts of the holelike and electronlike bands within our model. The overall momentum dependence of these quantities is strongly suppressed in the orbitally ordered insulating phase.

36 MATERIALS SCIENCE↗

DOE OSTI2015

The electron forewake: Shadowing and drift-energization as flowing magnetized plasma encounters an obstacle

Flow of magnetized plasma past an obstacle creates a traditional wake, but also a forewake region arising from shadowing of electrons. The electron forewakes resulting from supersonic flows past insulating and floating-potential obstacles are explored with 2D electrostatic particle-in-cell simulations, using a physical ion to electron mass ratio. Drift-energization is discovered to give rise to modifications to the electron velocity-distribution, including a slope-reversal, providing a novel drive of forewake instability. The slope-reversal is present at certain locations in all the simulations, and appears to be quite robustly generated. Wings of enhanced electron density are observed in some of the simulations, also associated with drift-energization. In the simulations with a floating-potential obstacle, the specific potential structure behind that obstacle allows fast electrons to cross the wake, giving rise to a more traditional shadowing-driven two-stream instability. Fluctuations associated with such instability are observed in the simulations, but this instability-mechanism is expected to be more sensitive to the plasma parameters than that associated with the slope-reversal.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Composite pressure cell for pulsed magnets

We report that extreme pressures and high magnetic fields can affect materials in profound and fascinating ways. However, large pressures and fields are often mutually incompatible; the rapidly changing fields provided by pulsed magnets induce eddy currents in the metallic components used in conventional pressure cells, causing serious heating, forces, and vibration. Here, we report a diamond-anvil-cell made mainly out of insulating composites that minimizes inductive heating while retaining sufficient strength to apply pressures of up to 8 GPa. Any residual metallic component is made of low-conductivity metals and patterned to reduce eddy currents. The simple design enables rapid sample or pressure changes, desired by pulsed-magnetic-field-facility users. The pressure cell has been used in pulsed magnetic fields of up to 65 T with no noticeable heating at cryogenic temperatures. Several measurement techniques are possible inside the cell at temperatures as low as 500 mK.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

Spin Seebeck devices using local on-chip heating

A micro-patterned spin Seebeck device is fabricated using an on-chip heater. Current is driven through a Au heater layer electrically isolated from a bilayer consisting of Fe{sub 3}O{sub 4} (insulating ferrimagnet) and a spin detector layer. It is shown that through this method it is possible to measure the longitudinal spin Seebeck effect (SSE) for small area magnetic devices, equivalent to traditional macroscopic SSE experiments. Using a lock-in detection technique, it is possible to more sensitively characterize both the SSE and the anomalous Nernst effect (ANE), as well as the inverse spin Hall effect in various spin detector materials. By using the spin detector layer as a thermometer, we can obtain a value for the temperature gradient across the device. These results are well matched to values obtained through electromagnetic/thermal modeling of the device structure and with large area spin Seebeck measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Reverse-Engineering Strain in Nanocrystallites by Tracking Trimerons

Although strain underpins the behavior of many transition-oxide-based magnetic nanomaterials, it is elusive to quantify. Since the formation of orbital molecules is sensitive to strain, a metal–insulator transition should be a window into nanocrystallite strain. Using three sizes of differently strained Fe 3 O 4 polycrystalline nanorods, the impact of strain on the Verwey transition and the associated formation and dissolution processes of quasiparticle trimerons is tracked. In 40 and 50 nm long nanorods, increasing isotropic strain results in Verwey transitions going from T V ≈ 60 K to 20 K. By contrast, 700 nm long nanorods with uniaxial strain along the (110) direction have T V ≈ 150 K—the highest value reported thus far. A metal–insulator transition, like T V in Fe 3 O 4 , can be used to determine the effective strain within nanocrystallites, thus providing new insights into nanoparticle properties and nanomagnetism.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Crystal structure, spectroscopic, magnetic and electronic structure studies of a novel Cu(II) amino acid complex [Cu(L-arg){sub 2}(H{sub 2}O)]{sub 2}(P{sub 4}O{sub 12}){center_dot}8H{sub 2}O

Single crystals of a novel copper (II) complex with the amino acid L-arginine (L-arg) and cyclotetraphosphate, [Cu(L-arg){sub 2}(H{sub 2}O)]{sub 2}(P{sub 4}O{sub 12}){center_dot}8H{sub 2}O, were prepared in aqueous solution and were characterized by X-ray diffraction, spectroscopy (diffuse reflectance, UV-vis and IR) and thermal analysis. Magnetic measurements and electronic structure calculations were also performed. Crystal structure determination reveals that this compound has a nonsymmetrical atomic arrangement, containing mainly a binuclear [Cu(L-arg){sub 2}(H{sub 2}O)]{sub 2}{sup 4+} cation and an uncoordinated cyclotetraphosphate counter-anion (P{sub 4}O{sub 12}{sup 4-}). The tetravalent cation contains two independent Cu(II) ions in two different chemical environments. This compound exhibits an antiferromagnetic (AFM) to paramagnetic (PM) phase transition at a temperature (T{sub N}) lower than 2 K. The values of paramagnetic Curie-Weiss temperature ({theta}{sub cw}) and the exchange parameter (J/K{sub B}) emphasize the existence of an antiferromagnetic interaction between the neighboring copper ions. - Graphical abstract: The atomic arrangement of [Cu(L-arg){sub 2}(H{sub 2}O)]{sub 2}(P{sub 4}O{sub 12}){center_dot}8H{sub 2}O is built up of corrugated 2D-supramolecular layers and 1D-supramolecular anionic chain constructed by [P{sub 4}O{sub 12}(H{sub 2}O){sub 6}]{sub n}{sup 4n-}. Highlights: Black-Right-Pointing-Pointer Crystal structure of unusual cationic binuclear complex of [Cu(L-arg){sub 2}(H{sub 2}O)]{sub 2}(P{sub 4}O{sub 12}){center_dot}8H{sub 2}O. Black-Right-Pointing-Pointer An anti-syn equatorial-apical carboxylate bridging mode of both copper (II) centers. Black-Right-Pointing-Pointer [Cu(L-arg){sub 2}(H{sub 2}O)]{sub 2}{sup 4+} are held together by extensive H-bonds into wave-like layer. Black-Right-Pointing-Pointer Magnetic measurements exhibit an antiferomagnetic interaction between Cu(II). Black-Right-Pointing-Pointer Electronic structure calculation confirms the insulator state of the complex.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Nematic fluctuations in iron-oxychalcogenide Mott insulators

Nematic fluctuations occur in a wide range physical systems from biological molecules to cuprates and iron pnictide high- T c superconductors. It is unclear whether nematicity in pnictides arises from electronic spin or orbital degrees of freedom. We studied the iron-based Mott insulators La 2 O 2 Fe 2 OM 2 M = (S, Se), which are structurally similar to pnictides. Nuclear magnetic resonance revealed a critical slowing down of nematic fluctuations and complementary Mössbauerr spectroscopy data showed a change of electrical field gradient. The neutron pair distribution function technique detected local C 2 fluctuations while neutron diffraction indicates that global C 4 symmetry is preserved. A geometrically frustrated Heisenberg model with biquadratic and single-ion anisotropic terms provides the interpretation of the low temperature magnetic fluctuations. The nematicity is not due to spontaneous orbital order, instead it is linked to geometrically frustrated magnetism based on orbital selectivity. This study highlights the interplay between orbital order and spin fluctuations in nematicity.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Confinement and asymptotic freedom with Cooper pairs

One of the most profound aspects of the standard model of particle physics, the mechanism of confinement binding quarks into hadrons, is not sufficiently understood. The only known semiclassical mechanism of confinement, mediated by chromo-electric strings in a condensate of magnetic monopoles still lacks experimental evidence. Here we show that the infinite resistance superinsulating state, which emerges on the insulating side of the superconductor insulator transition in superconducting films offers a realization of confinement that allows for a direct experimental access. We find that superinsulators realize a single-color version of quantum chromodynamics and establish the mapping of quarks onto Cooper pairs. We reveal that the mechanism of superinsulation is the linear binding of Cooper pairs into neutral “mesons” by electric strings. Here, our findings offer a powerful laboratory for exploring and testing the fundamental implications of confinement, asymptotic freedom, and related quantum chromodynamics phenomena via the desktop experiments on superconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Interface-dependent magnetotransport properties for thin Pt films on ferrimagnetic Y{sub 3}Fe{sub 5}O{sub 12}

We have studied magnetoresistance and Hall effects for 1.8-nm-thick Pt films grown on a ferrimagnetic insulator Y{sub 3}Fe{sub 5}O{sub 12} in a wide temperature (0.46–300 K) and magnetic-field (−15 to 15 T) region. In the low-temperature regime where quantum corrections to conductivity are observed, weak antilocalization behavior observed in Pt films is critically suppressed when the film is attached to Y{sub 3}Fe{sub 5}O{sub 12}. Hall resistance in the Pt film is also affected by Y{sub 3}Fe{sub 5}O{sub 12}, and it exhibits logarithmic temperature dependence in a broad temperature range. The magnetotransport properties in the high-field range are significantly influenced by the interface between Pt and Y{sub 3}Fe{sub 5}O{sub 12}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Complex conductance of ultrathin La 2-x Sr x CuO 4 films and heterostructures

We used atomic-layer molecular beam epitaxy to synthesize bilayers of a cuprate metal (La 1.55 Sr 0.45 CuO 4 ) and a cuprate insulator (La 2 CuO 4 ), in which each layer is just one unit cells thick. We have studied the magnetic field and temperature dependence of the complex sheet conductance, σ(ω), of these films. Experiments have been carried out at frequencies between 2 and 50 MHz using the single-spiral coil technique. We found that: (i) the inductive response starts at ΔT = 3 K lower temperatures than Re σ(T), which in turn is characterized by a peak close to the transition, (ii) this shift is almost constant with magnetic field up to 14 mT; (iii) ΔT increases sharply up to 4 K at larger fields and becomes constant up to 8 T; (iv) the vortexdiffusion constant D(T) is not linear with T at low temperatures as in the case of free vortices, but is rather exponential due to pinning of vortex cores, and (v) the dynamic Berezinski–Kosterlitz–Thouless (BKT) transition temperature occurs at the point where Y=(l ω /ξ+) 2 = 1. As a result, our experimental results can be described well by the extended dynamic theory of the BKT transition and dynamics of bound vortex–antivortex pairs with short separation lengths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low-rank approximation of the dielectric matrix

We present an efficient preconditioning technique for accelerating the fixed-point iteration in real-space Kohn-Sham density functional theory (DFT) calculations. The preconditioner uses a low-rank approximation of the dielectric matrix (LRDM) based on Gâteaux derivatives of the residual of fixed-point iteration along appropriately chosen direction functions. We develop a computationally efficient method to evaluate these Gâteaux derivatives in conjunction with the Chebyshev filtered subspace iteration procedure, an approach widely used in large-scale Kohn-Sham DFT calculations. Further, we propose a variant of LRDM preconditioner based on adaptive accumulation of low-rank approximations from previous self-consistent field iterations, and also extend the LRDM preconditioner to spin-polarized Kohn-Sham DFT calculations. We demonstrate the robustness and efficiency of the LRDM preconditioner against other widely used preconditioners on a range of benchmark systems with sizes ranging from ~100 to 1100 atoms (~500–20,000 electrons). The benchmark systems include various combinations of metal-insulating-semiconducting heterogeneous material systems, nanoparticles with localized d orbitals near the Fermi energy, nanofilm with metal dopants, and magnetic systems. In all benchmark systems, the LRDM preconditioner converges robustly within 20–30 iterations. In contrast, other widely used preconditioners show slow convergence in many cases, as well as divergence of the fixed-point iteration in some cases. Lastly, we demonstrate the computational efficiency afforded by the LRDM method, with up to 3.4-fold reduction in computational cost for the total ground-state calculation compared to other preconditioners.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Quantum anomalous Hall effect in ferromagnetic transition metal halides

The quantum anomalous Hall (QAH) effect is a novel topological spintronic phenomenon arising from inherent magnetization and spin-orbit coupling. Various theoretical and experimental efforts have been devoted in search of intrinsic QAH insulators. However, up to now, it has only been observed in Cr or V doped (Bi,Sb) 2 Te 3 film in experiments with very low working temperature. Based on the successful synthesis of transition metal halides, we use first-principles calculations to predict that the RuI 3 monolayer is an intrinsic ferromagnetic QAH insulator with a topologically nontrivial global band gap of 11 meV. This topologically nontrivial band gap at the Fermi level is due to its crystal symmetry, thus the QAH effect is robust. Its Curie temperature, estimated to be ~360K using Monte Carlo simulation, is above room temperature and higher than most two-dimensional ferromagnetic thin films. The inclusion of Hubbard U in the Ru-d electrons does not affect this result. Furthemore, we also discuss the manipulation of its exchange energy and nontrivial band gap by applying in-plane strain. Our work adds an experimentally feasible member to the QAH insulator family, which is expected to have broad applications in nanoelectronics and spintronics.

36 MATERIALS SCIENCE↗

DOE OSTI2012

Dimensionality driven spin-flop transition in layered iridates..

Using resonant x-ray diffraction, we observe an easy c-axis collinear antiferromagnetic structure for the bilayer Sr{sub 3}Ir{sub 2}O{sub 7}, a significant contrast to the single layer Sr{sub 2}IrO{sub 4} with in-plane canted moments. Based on a microscopic model Hamiltonian, we show that the observed spin-flop transition as a function of number of IrO{sub 2} layers is due to strong competition among intra- and interlayer bond-directional pseudodipolar interactions of the spin-orbit entangled J{sub eff} = 1/2 moments. With this we unravel the origin of anisotropic exchange interactions in a Mott insulator in the strong spin-orbit coupling regime, which holds the key to the various types of unconventional magnetism proposed in 5d transition metal oxides.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Defect-induced displacement of topological surface state in quantum magnet MnBi2Te4

The topological magnet MnBi2⁢Te4 (MBT), with gapped topological surface state, is an attractive platform for realizing quantum anomalous Hall and axion insulator states. However, the experimentally observed surface state gaps fail to meet theoretical predictions, although the exact mechanism behind the gap suppression has been debated. Recent theoretical studies suggest that intrinsic antisite defects push the topological surface state away from the MBT surface, closing its gap and making it less accessible to scanning probe experiments. Here, we report on the local effect of defects on the MBT surface states and demonstrate that high defect concentrations lead to a displacement of the surface states well into the MBT crystal, validating the theorized mechanism. The local and global influence of antisite defects on the topological surface states are studied with samples of varying defect densities by combining scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density functional theory. Our findings identify a combination of increased defect density and reduced defect spacing as the primary factors underlying the displacement of the surface states and suppression of surface gap, guiding further development of topological quantum materials.

Lupke, Felix [Carnegie Mellon University (CMU)]↗

NASA NTRS1984

Electrodynamic tethers. I - Power generation in LEO. II - Thrust for propulsion & power storage

The power gain and thrust for plasma engines available by unreeling 10 km of insulated Al wire from a spacecraft are investigated. The wire, unreeling in the vertical, would cut the earth's magnetic field lines, thereby generating 20 kW of power in the wire. A drag loss of 20.4 kJ/sec would reduce the power gain to 18.7 kW, an efficiency of 92 percent. Thicker wires could push the power gain to 1 MW at 95 percent efficiency. Conductive 'balloons' at the ends of the tether would function as ionospheric 'brushes' to complete the circuit. Reversing the IXB force by employing on-board stored power would drive the tether current against the induced voltage, providing a 1 N thrust for 8 kW of energy consumed, which could be supplied by solar panels during the day portion of orbit. The equivalent thrust by conventional stationkeeping means would consume 8000 kg of propellant/yr. Techniques for stabilizing the tether in the presence of variable magnetic fields are discussed.

Mccoy, J. E.↗

NASA NTRS1997

STS-82 Flight Day 07 Highlights

The seventh day of the STS-82 mission begins with the crew, Commander Kenneth D. Bowersox, Pilot Scott J. Horowitz, Payload Commander Mark C. Lee, and Mission Specialists Gregory J. Harbaugh, Steven L. Smith, Joseph R. Tanner, and Steven A. Hawley performing their third spacewalk of the mission by emerging from Discovery's airlock. Their first task is the replacement of a Solar Array Drive Electronics package which is used to control the positioning of Hubble's solar arrays. Harbaugh and Tanner next venture to the top of the telescope where they replaced covers over Hubble's magnetometers, which are used to sense the telescope's position in relation to the Earth through data acquired from the Earth's magnetic field. The spacewalking astronauts then place thermal blankets of multi-layer material over two areas of degraded insulation around the light shield portion of the telescope just below the top of the astronomical observatory.

Source record↗

NASA NTRS2014

Wireless Chemical Sensor and Sensing Method for Use Therewith

A wireless chemical sensor includes an electrical conductor and a material separated therefrom by an electric insulator. The electrical conductor is an unconnected open-circuit shaped for storage of an electric field and a magnetic field. In the presence of a time-varying magnetic field, the first electrical conductor resonates to generate harmonic electric and magnetic field responses. The material is positioned at a location lying within at least one of the electric and magnetic field responses so-generated. The material changes in electrical conductivity in the presence of a chemical-of-interest.

Woodard, Stanley E.↗

NASA NTRS2016

Wireless Chemical Sensor and Sensing Method for Use Therewith

Woodard, Stanley E.↗