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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 1,729 records · Page 96
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DOE OSTI2017

Magnetic field dependent dynamics and field-driven metal-to-insulator transition of the half-filled Hubbard model: A DMFT+DMRG study

Here, we study the magnetic field-driven metal-to-insulator transition in half-filled Hubbard model on the Bethe lattice, using the dynamical mean-field theory by solving the quantum impurity problem with density-matrix renormalization group algorithm. The method enables us to obtain a high-resolution spectral densities in the presence of a magnetic field. It is found that the Kondo resonance at the Fermi level splits at relatively high magnetic field: the spin-up and -down components move away from the Fermi level and finally form a spin-polarized band insulator. By calculating the magnetization and spin susceptibility, we clarify that an applied magnetic field drives a transition from a paramagnetic metallic phase to a band insulating phase. In the weak interaction regime, the nature of the transition is continuous and captured by the Stoner's description, while in the strong interaction regime the transition is very likely to be metamagnetic, evidenced by the hysteresis curve. Furthermore, we determine the phase boundary by tracking the kink in the magnetic susceptibility, and the steplike change of the entanglement entropy and the entanglement gap closing. Interestingly, the phase boundaries determined from these two different ways are largely consistent with each other.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Chiral liquid phase of simple quantum magnets

We study a T=0 quantum phase transition between a quantum paramagnetic state and a magnetically ordered state for a spin S=1 XXZ Heisenberg antiferromagnet on a two-dimensional triangular lattice. The transition is induced by an easy-plane single-ion anisotropy D. At the mean-field level, the system undergoes a direct transition at a critical D=D c between a paramagnetic state at D>D c and an ordered state with broken U(1) symmetry at D c . We show that beyond mean field the phase diagram is very different and includes an intermediate, partially ordered chiral liquid phase. Specifically, we find that inside the paramagnetic phase the Ising (J z ) component of the Heisenberg exchange binds magnons into a two-particle bound state with zero total momentum and spin. This bound state condenses at D>D c , before single-particle excitations become unstable, and gives rise to a chiral liquid phase, which spontaneously breaks spatial inversion symmetry, but leaves the spin-rotational U(1) and time-reversal symmetries intact. This chiral liquid phase is characterized by a finite vector chirality without long-range dipolar magnetic order. In our analytical treatment, the chiral phase appears for arbitrarily small J z because the magnon-magnon attraction becomes singular near the single-magnon condensation transition. This phase exists in a finite range of D and transforms into the magnetically ordered state at some D c . In conclusion, we corroborate our analytic treatment with numerical density matrix renormalization group calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ultrafast optical snapshots of hybrid perovskites reveal the origin of multiband electronic transitions

In this paper, connecting the complex electronic excitations of hybrid perovskites to their intricate organic-inorganic lattice structure has critical implications for energy conversion and optoelectronic technologies. Here we detail the multiband, multivalley electronic structure of a halide hybrid perovskite by measuring the absorption transients of a millimeter-scale-grain thin film as it undergoes a thermally controlled reversible tetragonal-to-orthogonal phase transition. Probing nearly single grains of this hybrid perovskite, we observe an unreported energy splitting (degeneracy lifting) of the high-energy 2.6 eV band in the tetragonal phase that further splits as the rotational degrees of freedom of the disordered CH 3 NH 3 + molecules are reduced when the sample is cooled. This energy splitting drastically increases during an extended phase-transition coexistence region that persists from 160 to 120 K, becoming more pronounced in the orthorhombic phase. By tracking the temperature-dependent optical transition energies and using symmetry analysis that describes the evolution of electronic states from the tetragonal phase to the orthorhombic phase, we assign this energy splitting to the nearly degenerate transitions in the tetragonal phase from both the R - and M -point-derived states. Importantly, these assignments explain how momentum conservation effects lead to long hot-carrier lifetimes in the room-temperature tetragonal phase, with faster hot-carrier relaxation when the hybrid perovskite structurally transitions to the orthorhombic phase due to enhanced scattering at the Γ point.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Tuning the magnetic anisotropy in CeRhIn 5 via Gd substitution

In strongly correlated materials, the presence of defects may fundamentally affect both macroscopic and microscopic properties of the system. Here we investigate the effect of Gd substitution in the Kondo antiferromagnet CeRhIn 5 . At a concentration of only 11% Gd, the magnetic anisotropy of CeRhIn 5 is drastically reduced at high temperatures, whereas its antiferromagnetic transition, T Ce N = 3.8 K, is linearly suppressed with Gd at low temperatures. Here, the extrapolation of T Ce N to zero temperature occurs at a critical concentration of x c ~ 0.63, which is above the two-dimensional percolation limit found in Ce 1–x La x RhIn 5 (x c ~ 0.4), but very close to the three-dimensional percolation limit found in Gd 1–x La x RhIn 5 and Ce 1–x La x In 3 (x c ~ 0.65), in agreement with the more isotropic magnetic response.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Evolution of ground-state wave function in CeCoIn 5 upon Cd or Sn doping

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M 4,5 edges of Cd- and Sn-doped CeCoIn 5 . The 4f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In 1- x Cd x ) 5 suggests that the 4f-conduction-electron (c f) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In 1 - y Sn y ) 5 compresses the 4f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4f and conduction electrons, even conveying information about direction dependencies.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Anisotropic magnetocrystalline coupling of the skyrmion lattice in MnSi

In this paper, we investigate the anisotropic nature of magnetocrystalline coupling between the crystallographic and skyrmion crystal (SKX) lattices in the chiral magnet MnSi by magnetic field-angle resolved resonant ultrasound spectroscopy. Abrupt changes are observed in the elastic moduli and attenuation when the magnetic field is parallel to the [011] crystallographic direction. These observations are interpreted in a phenomenological Ginzburg-Landau theory that identifies switching of the SKX orientation to be the result of an anisotropic magnetocrystalline coupling potential. Finally, our paper sheds new light on the nature of magnetocrystalline coupling potential relevant to future spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Topological phase transitions and quantum Hall effect in the graphene family

Monolayer staggered materials of the graphene family present intrinsic spin-orbit coupling and can be driven through several topological phase transitions using external circularly polarized lasers and static electric or magnetic fields. We show how topological features arising from photoinduced phase transitions and the magnetic-field-induced quantum Hall effect coexist in these materials and simultaneously impact their Hall conductivity through their corresponding charge Chern numbers. We also show that the spectral response of the longitudinal conductivity contains signatures of the various phase-transition boundaries, that the transverse conductivity encodes information about the topology of the band structure, and that both present resonant peaks which can be unequivocally associated with one of the four inequivalent Dirac cones present in these materials. As a result, this complex optoelectronic response can be probed with straightforward Faraday rotation experiments, allowing the study of the crossroads between quantum Hall physics, spintronics, and valleytronics.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Traces of charge density waves in NbS 2

Among transition metal dichalcogenides (TMD), NbS 2 is often considered as the archetypal compound that does not have a charge density wave (CDW) in any of its polytypes. By comparison, close isoelectronic compounds such as NbSe 2 , TaS 2 , and TaSe 2 all have CDW in at least one polytype. Here we report traces of CDW in the 2H polytype of NbS 2 , using diffuse x-ray scattering measurements at 77 K and room temperature. We observe 12 extremely weak satellite peaks located at ±13.9° from → a* and → b* around each Bragg peak in the (h,k,0) plane. These satellite peaks are commensurate with the lattice via 3 → q– → q'= → a*, where → q' is the 120° rotation of → q, and define two √13a × √13a superlattices in real space. These commensurate wave vectors and tilt angle are identical to those of the CDW observed in the 1T polytype of TaS 2 and TaSe 2 . In conclusion, to understand this similarity and the faintness of the peaks, we discuss possible sources of local 1T polytype environment in bulk 2H-NbS 2 crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Magnetization-induced shape transformations in flexible ferromagnetic rings

Flexible ferromagnetic rings are spin-chain magnets, in which the magnetic and mechanical subsystems are coupled. The coupling is achieved through the tangentially oriented anisotropy axis. The possibility to operate the mechanics of the nanomagnets by controlling their magnetization is an important issue for the nanorobotics applications. A minimal model for the deformable curved anisotropic Heisenberg ferromagnetic wire is proposed. An equilibrium phase diagram is constructed for the closed loop geometry: (i) A vortex state with vanishing total magnetic moment is typical for relatively large systems; in this case, the wire has the form of a regular circle. (ii) A topologically trivial onion state with the planar magnetization distribution is realized in small enough systems; magnetic loop is elliptically deformed. By varying geometrical and elastic parameters, a phase transition between the vortex and onion states takes place. The detailed analytical description of the phase diagram is well confirmed by numerical simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Nonlinear transport, dynamic ordering, and clustering for driven skyrmions on random pinning

Using numerical simulations, we examine the nonlinear dynamics of skyrmions driven over random pinning. For weak pinning, the skyrmions depin elastically, retaining sixfold ordering; however, at the onset of motion there is a dip in the magnitude of the structure factor peaks due to a decrease in positional ordering, indicating that the depinning transition can be detected using the structure factor even within the elastic depinning regime. At higher drives, the moving skyrmion lattice regains full ordering. For increasing pinning strength, we find a transition from elastic to plastic depinning that is accompanied by a sharp increase in the depinning threshold due to the proliferation of topological defects, similar to the peak effect found at the elastic to plastic depinning transition in superconducting vortex systems. For strong pinning and strong Magnus force, the skyrmions in the moving phase can form a strongly clustered or phase-separated state with highly modulated skyrmion density, similar to that recently observed in continuum-based simulations for strong disorder. As the Magnus force is decreased, the density phase-separated state crosses over to a dynamically phase-separated state with uniform density but with flow localized in bands of motion, while in the strongly damped limit, both types of phase-separated states are lost. In the strong pinning limit, we find highly nonlinear velocity-force curves in the transverse and longitudinal directions, along with distinct regions of negative differential conductivity in the plastic flow regime. The negative differential conductivity is absent in the overdamped limit. In conclusion, the Magnus force is responsible for both the negative differential conductivity and the clustering effects since it causes faster moving skyrmions to partially rotate around slower moving or pinned skyrmions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Avalanches, plasticity, and ordering in colloidal crystals under compression

Using numerical simulations we examine colloids with a long-range Coulomb interaction confined in a two-dimensional trough potential undergoing dynamical compression. As the depth of the confining well is increased, the colloids move via elastic distortions interspersed with intermittent bursts or avalanches of plastic motion. In these avalanches, the colloids rearrange to minimize their colloid-colloid repulsive interaction energy by adopting an average lattice constant that is isotropic despite the anisotropic nature of the compression. The avalanches take the form of shear banding events that decrease or increase the structural order of the system. At larger compression, the avalanches are associated with a reduction of the number of rows of colloids that fit within the confining potential, and between avalanches the colloids can exhibit partially crystalline or anisotropic ordering. The colloid velocity distributions during the avalanches have a non-Gaussian form with power law tails and exponents that are consistent with those found for the velocity distributions of gliding dislocations. We observe similar behavior when we subsequently decompress the system, and find a partially hysteretic response reflecting the irreversibility of the plastic events.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Collective transport for active matter run-and-tumble disk systems on a traveling-wave substrate

Here, we examine numerically the transport of an assembly of active run-and-tumble disks interacting with a traveling-wave substrate. We show that as a function of substrate strength, wave speed, disk activity, and disk density, a variety of dynamical phases arise that are correlated with the structure and net flux of disks. We find that there is a sharp transition into a state in which the disks are only partially coupled to the substrate and form a phase-separated cluster state. This transition is associated with a drop in the net disk flux, and it can occur as a function of the substrate speed, maximum substrate force, disk run time, and disk density. Since variation of the disk activity parameters produces different disk drift rates for a fixed traveling-wave speed on the substrate, the system we consider could be used as an efficient method for active matter species separation. Within the cluster phase, we find that in some regimes the motion of the cluster center of mass is in the opposite direction to that of the traveling wave, while when the maximum substrate force is increased, the cluster drifts in the direction of the traveling wave. This suggests that swarming or clustering motion can serve as a method by which an active system can collectively move against an external drift.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Clogging and jamming transitions in periodic obstacle arrays

We numerically examine clogging transitions for bidisperse disks flowing through a two-dimensional periodic obstacle array. Here, we show that clogging is a probabilistic event that occurs through a transition from a homogeneous flowing state to a heterogeneous or phase-separated jammed state where the disks form dense connected clusters. The probability for clogging to occur during a fixed time increases with increasing particle packing and obstacle number. For driving at different angles with respect to the symmetry direction of the obstacle array, we show that certain directions have a higher clogging susceptibility. It is also possible to have a size-specific clogging transition in which one disk size becomes completely immobile while the other disk size continues to flow.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Criteria for Directly Detecting Topological Fermi Arcs in Weyl Semimetals

The recent discovery of the first Weyl semimetal in TaAs provides the first observation of a Weyl fermion in nature and demonstrates a novel type of anomalous surface state, the Fermi arc. Like topological insulators, the bulk topological invariants of a Weyl semimetal are uniquely fixed by the surface states of a bulk sample. We present a set of distinct conditions, accessible by angle-resolved photoemission spectroscopy (ARPES), each of which demonstrates topological Fermi arcs in a surface state band structure, with minimal reliance on calculation. We also apply these results to TaAs and NbP. For the first time, we rigorously demonstrate a nonzero Chern number in TaAs by counting chiral edge modes on a closed loop. Furthermore, we show that it is unreasonable to directly observe Fermi arcs in NbP by ARPES within available experimental resolution and spectral linewidth. Our results are general and apply to any new material to demonstrate a Weyl semimetal.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Resonances in the Field-Angle-Resolved Thermal Conductivity of CeCoIn 5

Here, the thermal conductivity measurement in a rotating magnetic field is a powerful probe of the structure of the superconducting energy gap. We present high-precision measurements of the low-temperature thermal conductivity in the unconventional heavy-fermion superconductor CeCoIn 5 , with the heat current J along the nodal [110] direction of its d x 2 –y 2 order parameter and the magnetic field up to 7 T rotating in the ab plane. In contrast to the smooth oscillations found previously for J∥[100], we observe a sharp resonancelike peak in the thermal conductivity when the magnetic field is also in the [110] direction, parallel to the heat current. We explain this peak qualitatively via a model of the heat transport in a d-wave superconductor. In addition, we observe two smaller but also very sharp peaks in the thermal conductivity for the field directions at angles Θ≈±33° with respect to J. The origin of the observed resonances at Θ≈±33° at present defies theoretical explanation. The challenge of uncovering their source will dictate exploring theoretically more complex models, which might include, e.g., fine details of the Fermi surface, Andreev bound vortex core states, a secondary superconducting order parameter, and the existence of gaps in spin and charge excitations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Simultaneous control of the Dzyaloshinskii-Moriya interaction and magnetic anisotropy in nanomagnetic trilayers

Magneto-optical Kerr effect (MOKE) microscopy measurements of magnetic bubble domains demonstrate that Ar + irradiation around 100 eV can tune the Dzyaloshinskii-Moriya interaction (DMI) in Pt/Co/Pt trilayers. Varying the irradiation energy and dose changes the DMI sign and magnitude separately from the magnetic anisotropy, allowing tuning of the DMI while holding the coercive field constant. This simultaneous control emphasizes the different physical origins of these effects. To accurately measure the DMI, we propose and apply a physical model for a poorly understood peak in domain wall velocity at zero in-plane field. Finally, the ability to tune the DMI with the spatial resolution of the Ar + irradiation enables new fundamental investigations and technological applications of chiral nanomagnetics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Disorder-Driven Transition in the ν = 5 / 2 Fractional Quantum Hall Effect

The fractional quantum Hall (FQH) effect at the filling number ν = 5/2 is a primary candidate for non-Abelian topological order, while the fate of such a state in the presence of random disorder has not been resolved. We address this open question by implementing an unbiased diagnosis based on numerical exact diagonalization. Here, we calculate the disorder averaged Hall conductance and the associated statistical distribution of the topological invariant Chern number, which unambiguously characterize the disorder-driven collapse of the FQH state. As the disorder strength increases towards a critical value, a continuous phase transition is detected based on the disorder configuration averaged wave function fidelity and the entanglement entropy. In the strong disorder regime, we identify a composite Fermi liquid phase with fluctuating Chern numbers, in striking contrast to the well-known ν = 1/3 case where an Anderson insulator appears. Interestingly, the lowest Landau level projected a local density profile, the wave function overlap, and the entanglement entropy as a function of disorder strength simultaneously signal an intermediate phase, which may be relevant to the recent proposal of a particle-hole Pfaffian state or Pfaffian–anti-Pfaffian puddle state.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Local Berry Phase Signatures of Bilayer Graphene in Intervalley Quantum Interference

Chiral quasiparticles in Bernal-stacked bilayer graphene have valley-contrasting Berry phases of ±2π. This nontrivial topological structure, associated with the pseudospin winding along a closed Fermi surface, is responsible for various novel electronic properties. In this work, we show that the quantum interference due to intervalley scattering induced by single-atom vacancies or impurities provides insights into the topological nature of the bilayer graphene. The scattered chiral quasiparticles between distinct valleys with opposite chirality undergo a rotation of pseudospin that results in the Friedel oscillation with wavefront dislocations. The number of dislocations reflects the information about pseudospin texture and hence can be used to measure the Berry phase. As demonstrated both experimentally and theoretically, the Friedel oscillation, depending on the single-atom vacancy or impurity at different sublattices, can exhibit N = 4, 2, or 0 additional wavefronts, characterizing the 2π Berry phase of the bilayer graphene. Our results provide a comprehensive study of the intervalley quantum interference in bilayer graphene and can be extended to multilayer graphene, shedding light on the pseudospin physics.

36 MATERIALS SCIENCE↗