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At least 883 records · Page 49

Spectral widths and Stokes shifts in InP-based quantum dots

InP-based quantum dots (QDs) have Stokes shifts and photoluminescence (PL) line widths that are larger than in II–VI semiconductor QDs with comparable exciton energies. The mechanisms responsible for these spectral characteristics are investigated in this paper. Upon comparing different semiconductors, we find the Stokes shift decreases in the following order: InP > CdTe > CdSe. We also find that the Stokes shift decreases with core size and decreases upon deposition of a ZnSe shell. We suggest that the Stokes shift is largely due to different absorption and luminescent states in the angular momentum fine structure. The energy difference between the fine structure levels, and hence the Stokes shifts, are controlled by the electron–hole exchange interaction. Luminescence polarization results are reported and are consistent with this assignment. Spectral widths are controlled by the extent of homogeneous and inhomogeneous broadening. Here, we report PL and PL excitation (PLE) spectra that facilitate assessing the roles of homogeneous and different inhomogeneous broadening mechanisms in the spectra of zinc-treated InP and InP/ZnSe/ZnS particles. There are two distinct types of inhomogeneous broadening: size inhomogeneity and core–shell interface inhomogeneity. The latter results in a distribution of core–shell band offsets and is caused by interfacial dipoles associated with In–Se or P–Zn bonding. Quantitative modeling of the spectra shows that the offset inhomogeneity is comparable to but somewhat smaller than the size inhomogeneity. The combination of these two types of inhomogeneity also explains several aspects of reversible hole trapping dynamics involving localized In 3+ /V Zn 2– impurity states in the ZnSe shells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Calculation of tearing mode stability in an inverse aspect-ratio expanded tokamak plasma equilibrium

The tearing mode stability of an inverse aspect-ratio expanded tokamak plasma equilibrium of general shape is investigated using asymptotic matching techniques. Particular emphasis is placed on the conservation of toroidal electromagnetic angular momentum. The TJ code, which is a specific implementation of the results of the investigation, is described.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Near-ideal relaxed MHD in slab geometry

We investigate the solutions of the relaxed magnetohydrodynamic (MHD) model (RxMHD) of R. Dewar and Z. Qu. This model generalizes Taylor relaxation by including the ideal Ohm's law constraint using an augmented Lagrangian method, providing a pathway to extend the multi-region relaxed MHD (MRxMHD) model. We present the first numerical solution of the RxMHD model by Dewar and Qu, demonstrating that it is mathematically well-defined and computationally feasible for constructing MHD equilibria in slab geometry. We also show that a cross-field flow can exist without enforcing an arbitrary constraint on the angular momentum, as is done in the case of MRxMHD with flow. Our results also demonstrate the self-organization of fully relaxed regions during the optimization, which was an important motivation behind developing this model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Embedded random phase approximation for magnetic systems: H 2 dissociative adsorption on Fe(110)

The random phase approximation (RPA), a method for treating electron correlation, has been shown to be superior to standard density functional theory (DFT) approximations in numerous cases. However, the RPA’s computational cost is substantially higher than that of DFT, particularly restricting its application to extended surfaces. The recently introduced embedded RPA (emb-RPA) approach [Wei et al., J. Chem. Phys. 159(19), 194108 (2023)] reduces this computational cost by approximately two orders of magnitude. While previous applications of emb-RPA focused on non-spin-polarized systems, here we extend the approach to ferromagnetic ones. Unlike other embedded correlated wavefunction methods, such as embedded complete active space self-consistent field theory, emb-RPA is advantageous for spin-polarized systems because the RPA is compatible with unrestricted DFT solutions, which are eigenfunctions of the spin angular momentum operator S z but not the total spin-squared operator S 2 . By applying emb-RPA with specific magnetization constraints, we achieved a speedup of two to three orders of magnitude (one order when accounting for the one-time embedding potential optimization cost) with only small errors (∼50 meV) compared to full periodic RPA. Moreover, emb-RPA significantly reduces the over-binding errors of DFT approximations. In conclusion, we anticipate that the acceleration enabled by the spin-polarized emb-RPA approach will broaden the applicability of RPA to magnetic materials.

Density functional theory↗

Anomalous and planar Hall effects in Co 1−x Ho x thin films across the magnetic sublattice compensation temperature

Metallic amorphous ferrimagnets derived from alloying 3d transition metals with 4f-electron rare earths host fascinating effects of compensation between the 3d and 4f magnetic sublattices. Here, a detailed study of the anisotropic magnetoresistance (Δρ xx ), planar Hall effect (ρ xy PHE ), and anomalous Hall effect (ρ xy AHE ) is reported on a series of Co 1−x Ho x thin films over a wide field–temperature (H–T) phase space. Close to the magnetic compensation temperature, the ρ xy AHE –H loops show a double sign reversal and signatures of spin-flop transition at higher fields. The Δρ xx and ρ xy PHE also display strong deviations from the classical angular dependence seen in soft ferromagnets like permalloy as the angle ϕ between in-plane current and magnetic field is scanned from 0 to 2π. It is argued that the non-zero orbital angular momentum of Ho ions in the lattice and stabilization of bubble domains below magnetic saturation may be responsible for such features. Direct imaging of magnetic textures with x-ray photoelectron microscopy shows the formation of stripe domain patterns in the regime of sublattice compensation. Such stripes are likely to transform into magnetic bubbles before full saturation is reached in a large magnetic field.

36 MATERIALS SCIENCE↗

Structured light approaches in laser-based plasma diagnostics

There is a growing demand for plasma diagnostics suitable for industrial plasma reactors employed in semiconductor nanofabrication, especially relevant to microelectronics and quantum information systems. Such reactors typically have limited optical access and pose considerable diagnostic challenges, including intense background emission, significant thermal loads, and contamination of optical viewports. In this study, we outline research into structured light techniques (laser beams with tailored spatial, temporal, or phase characteristics) that effectively overcome these issues using laser-induced fluorescence (LIF) as an example. The focus of presented diagnostics is on ion kinetics analysis within an industrial plasma source, although this approach is broadly applicable to other plasma systems and diagnostic contexts. We present a confocal LIF implementation using an axicon-generated Bessel annular beam, achieving spatial resolutions of approximately 5 mm at a focal distance of 300 mm, with potential improvements to about 1 mm. This approach matches conventional orthogonal LIF performance but requires only one optical port. Wavelength-modulation LIF employs nonlinear laser wavelength tuning to measure spectral line derivatives, suppressing background emission and enhancing details of spectral line shape. Additionally, we present new results on applying vortex beams (laser beams carrying orbital angular momentum, OAM) for LIF measurements in an industrial plasma device. These measurements enable simultaneous axial and tangential velocity determination using a single laser beam and have been tested with xenon ion transition. Initial quantification of results was performed. Together, these structured-light approaches provide robust, background-resilient, multi-dimensional diagnostics for complex plasma environments.

Romadanov, Ivan [Princeton Plasma Physics Laborato↗

Chaos as the cause of randomness in tearing mode onset times in DIII-D ITER baseline scenario plasmas

The first evidence of widespread chaotic plasma dynamics relevant to the onset of disruptive tearing modes is found in DIII-D tokamak discharges. This evidence is obtained by calculating positive maximal Lyapunov exponents from Mirnov signals using the Rosenstein algorithm, implying the chaotic growth and/or rotation of magnetohydrodynamic modes in DIII-D [Luxon, Nucl. Fusion 42, 614 (2002)] plasmas. Such chaotic dynamics offer an explanation for the random tearing mode onset times previously observed in ITER baseline scenario discharges. Further, the Lyapunov timescales associated with this chaos could inhibit reliable prediction of tearing mode onset beyond the angular momentum confinement timescale; this constraint should inform the design of plasma control systems on ITER.

Chaotic dynamics↗

Novel approach to general curvilinear coordinates for plasma fluid applications

In general geometry, plasma fluid equations include nonlinear geometric sources associated with fictitious forces, which pose significant challenges to computer simulations. We reformulate the plasma fluid hierarchy to rigorously preserve geometry and conservation properties critical to numerical simulations, while concealing the geometric sources. In their discrete form, the reformulated models conserve mass, angular momentum, and energy naturally, by simple analogy with the continuum equations. These conservation properties have minimal requirements in discrete space, namely, the anti-symmetry of the first derivative and the orthogonality of the scalar and cross products. By decoupling magnetic geometry, coordinate systems, and numerical discretization, this enables maximum flexibility while preserving physics fidelity. As a testbed, we apply the novel representation to the resistive magnetohydrodynamic system, which involves a complete set of curvilinear operations. We verify the correctness of the approach using steady state liquid metal flows and the classic Orszag–Tang vortex.

Halpern, Federico D. [General Atomics, San Diego, ↗

ISCOs in AdS/CFT

Abstract We study stable circular orbits in spherically symmetric AdS black holes in various dimensions and their limiting innermost stable circular orbits. We provide analytic expressions for their size, angular velocity and angular momentum in a large black hole mass regime. The dual interpretation is in terms of meta-stable states not thermalising in typical thermal scales and whose existence is due to non-perturbative effects on the spatial curvature. Our calculations reproduce the binding energy known in the literature, but also include a binding energy in the radial fluctuations corresponding to near circular trajectories. We also describe how particles are placed on these orbits from integrated operators on the boundary: they tunnel inside in a way that can be computed from both complex geodesics in the black hole background and from the WKB approximation of the wave equation. We explain how these two computations are related.

Astronomy & Astrophysics↗

Late-time post-merger modeling of a compact binary: effects of relativity, r-process heating, and treatment of transport

Detectable electromagnetic counterparts to gravitational waves from compact binary mergers can be produced by outflows from the black hole-accretion disk remnant during the first 10 s after the merger. Two-dimensional axisymmetric simulations with effective viscosity remain an efficient and informative way to model this late-time post-merger evolution. In addition to the inherent approximations of axisymmetry and modeling turbulent angular momentum transport by a viscosity, previous simulations often make other simplifications related to the treatment of the equation of state and turbulent transport effects. In this paper, we test the effect of these modeling choices. By evolving with the same viscosity the exact post-merger initial configuration previously evolved in Newtonian viscous hydrodynamics, we find that the Newtonian treatment provides a good estimate of the disk ejecta mass but underestimates the outflow velocity. We find that the inclusion of heavy nuclei causes a notable increase in ejecta mass. An approximate inclusion of r-process effects has a comparatively smaller effect, except for its designed effect on the composition. Diffusion of composition and entropy, modeling turbulent transport effects, has the overall effect of reducing ejecta mass and giving it a speed with lower average and more tightly-peaked distribution. Also, we find significant acceleration of outflow even at distances beyond 10 000 km, so that thermal wind velocities only asymptote beyond this radius and at higher values than often reported.

79 ASTRONOMY AND ASTROPHYSICS↗

Cauchy problems for Einstein equations in three-dimensional spacetimes

Abstract We analyze existence and properties of solutions of two-dimensional general relativistic initial data sets with a negative cosmological constant, both on spacelike and characteristic surfaces. A new family of such vacuum spacelike data parameterised by poles at the conformal boundary at infinity is constructed. We review the notions of global Hamiltonian charges, emphasizing the difficulties arising in this dimension, both in a spacelike and characteristic setting. One or two, depending upon the topology, lower bounds for energy in terms of angular momentum, linear momentum, and center of mass are established.

Chruściel, Piotr T. (ORCID:0000000183627340)↗

Black hole-neutron star binaries near neutron star disruption limit in the mass regime of event GW230529

In May 2023, the LIGO-Virgo-KAGRA (LVK) Collaboration reported the likely black hole-neutron star (BHNS) merger GW230529_181500. The signal was observed with high significance in only one detector, limiting constraints on the black hole spin and motivating our study of disruption in this mass regime. That event is expected to be the merger of a 2.5–4.5 M ⊙ primary with a secondary compact object of mass between 1.2–2.0 M ⊙ . This makes it the first BHNS merger with a significant potential for the production of electromagnetic (EM) counterparts, and provides further evidence for compact objects existing within the suspected lower mass gap. To produce post-merger EM transients, the component of the black hole spin aligned with the orbital angular momentum must be sufficiently high, allowing the neutron star to be tidally disrupted. The disrupting BHNS binary may then eject a few percent of a solar mass of matter, leading to an observable kilonova driven by radioactive decays in ejecta, and/or a compact-binary gamma-ray burst (cbGRB) resulting from the formation of an accretion disk and relativistic jet. Determining which mergers lead to disruption of the neutron star is necessary to predict the prevalence of EM signals from BHNS mergers, yet most BHNS simulations so far have been performed far from the minimum spin required for tidal disruption. Here, we use the Spectral Einstein Code to explore the behavior of BHNS mergers in a mass range consistent with GW230529_181500 close to that critical spin, and compare our results against the mass remnant model currently used by the LVK Collaboration to predict the probability of tidal disruption. Furthermore, our numerical results reveal the emergence of non-zero accretion disks even below the predicted NS disruption limit, of low mass but capable of powering cbGRBs. Our results also demonstrate that the remnant mass model underpredicts the disk mass for the DD2 equation of state, while they are within expected modeling errors for SFHo. The disruption limit itself, however, is not found to significantly differ from the predictions of the analytical model, unless remnant masses M rem ≲ 0.001 M ⊙ prove interesting observationally. In all of our simulations, any kilonova signal would be dim and most likely dominated by post-merger disk outflows.

GW230529_181500↗

Axisymmetric hydrodynamics in numerical relativity: treating coordinate singularity, artificial heating and modeling MHD instabilities

Two-dimensional axisymmetric simulations of binary neutron star (BNS) merger remnant are a cheap alternative to 3D simulations. To maintain realism for secular timescales, simulations must avoid accumulated errors from drifts in conserved quantities and artificial heating, and they must model turbulent transport in a way that remains plausible throughout the evolution. It is also crucial to avoid numerical artifacts due to the polar coordinate axis singularity. Methods that behave well near the axis often break flux-conservative form of the hydrodynamic equations, resulting in significant drifts in conserved quantities. We present a flux-conservative scheme that maintains smoothness near the axis without sacrificing conservative formulation of the equations or incurring drifts in conserved global quantities. We compare the numerical performance of different treatments of the hydrodynamic equations when evolving a hypermassive neutron star resembling the remnant of a BNS merger. These simulations demonstrate that the new scheme combines the axis smoothness of non-conservative methods with the mass and angular momentum conservation of other conservative methods on $\sim 10^2$ ms timescales of viscous and neutrino-driven evolution. Because fluid profiles remain smooth in the remnant interior, it is possible to remove artificial heating by evolving the entropy density. We show how physical heating and cooling terms can be easily calculated from source terms of the conservative evolution variables and demonstrate our implementation. Finally, we discuss and implement improvements to the effective viscosity scheme to better model the effect of magnetohydrodynamic instabilities as the remnant evolves.

axisymmetry↗

The 2022 magneto-optics roadmap

Abstract Magneto-optical (MO) effects, viz. magnetically induced changes in light intensity or polarization upon reflection from or transmission through a magnetic sample, were discovered over a century and a half ago. Initially they played a crucially relevant role in unveiling the fundamentals of electromagnetism and quantum mechanics. A more broad-based relevance and wide-spread use of MO methods, however, remained quite limited until the 1960s due to a lack of suitable, reliable and easy-to-operate light sources. The advent of Laser technology and the availability of other novel light sources led to an enormous expansion of MO measurement techniques and applications that continues to this day (see section 1). The here-assembled roadmap article is intended to provide a meaningful survey over many of the most relevant recent developments, advances, and emerging research directions in a rather condensed form, so that readers can easily access a significant overview about this very dynamic research field. While light source technology and other experimental developments were crucial in the establishment of today’s magneto-optics, progress also relies on an ever-increasing theoretical understanding of MO effects from a quantum mechanical perspective (see section 2), as well as using electromagnetic theory and modelling approaches (see section 3) to enable quantitatively reliable predictions for ever more complex materials, metamaterials, and device geometries. The latest advances in established MO methodologies and especially the utilization of the MO Kerr effect (MOKE) are presented in sections 4 (MOKE spectroscopy), 5 (higher order MOKE effects), 6 (MOKE microscopy), 8 (high sensitivity MOKE), 9 (generalized MO ellipsometry), and 20 (Cotton–Mouton effect in two-dimensional materials). In addition, MO effects are now being investigated and utilized in spectral ranges, to which they originally seemed completely foreign, as those of synchrotron radiation x-rays (see section 14 on three-dimensional magnetic characterization and section 16 on light beams carrying orbital angular momentum) and, very recently, the terahertz (THz) regime (see section 18 on THz MOKE and section 19 on THz ellipsometry for electron paramagnetic resonance detection). Magneto-optics also demonstrates its strength in a unique way when combined with femtosecond laser pulses (see section 10 on ultrafast MOKE and section 15 on magneto-optics using x-ray free electron lasers), facilitating the very active field of time-resolved MO spectroscopy that enables investigations of phenomena like spin relaxation of non-equilibrium photoexcited carriers, transient modifications of ferromagnetic order, and photo-induced dynamic phase transitions, to name a few. Recent progress in nanoscience and nanotechnology, which is intimately linked to the achieved impressive ability to reliably fabricate materials and functional structures at the nanoscale, now enables the exploitation of strongly enhanced MO effects induced by light–matter interaction at the nanoscale (see section 12 on magnetoplasmonics and section 13 on MO metasurfaces). MO effects are also at the very heart of powerful magnetic characterization techniques like Brillouin light scattering and time-resolved pump-probe measurements for the study of spin waves (see section 7), their interactions with acoustic waves (see section 11), and ultra-sensitive magnetic field sensing applications based on nitrogen-vacancy centres in diamond (see section 17). Despite our best attempt to represent the field of magneto-optics accurately and do justice to all its novel developments and its diversity, the research area is so extensive and active that there remains great latitude in deciding what to include in an article of this sort, which in turn means that some areas might not be adequately represented here. However, we feel that the 20 sections that form this 2022 magneto-optics roadmap article, each written by experts in the field and addressing a specific subject on only two pages, provide an accurate snapshot of where this research field stands today. Correspondingly, it should act as a valuable reference point and guideline for emerging research directions in modern magneto-optics, as well as illustrate the directions this research field might take in the foreseeable future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Hyperfine and quadrupole interactions for Dy isotopes in DyPc 2 molecules

Nuclear spin levels play a vital role in understanding magnetization dynamics and implementation and control of quantum bits in lanthanide-based single-molecule magnets. We investigate the hyperfine and nuclear quadrupole interactions for 161 Dy and 163 Dy nuclei in anionic DyPc 2 (Pc=phthalocyanine) single-molecule magnets, using multiconfigurational ab initio methods (beyond density-functional theory) including spin–orbit interaction. The two isotopes of Dy are chosen because the others have zero nuclear spin. Both isotopes have the nuclear spin I =5/2, although the magnitude and sign of the nuclear magnetic moment differ from each other. The large energy gap between the electronic ground and first-excited Kramers doublets, allows us to map the microscopic hyperfine and quadrupole interaction Hamiltonian onto an effective Hamiltonian with an electronic pseudo-spin that corresponds to the ground Kramers doublet. Our ab initio calculations illustrate that the coupling between the nuclear spin and electronic orbital angular momentum contributes the most to the hyperfine interaction and that both the hyperfine and nuclear quadrupole interactions for 161 Dy and 163 Dy nuclei are much smaller than those for the 159 Tb nucleus in TbPc 2 single-molecule magnets. The calculated separations of the electronic-nuclear levels are comparable to experimental data reported for 163 DyPc 2 . We demonstrate that hyperfine interaction for the Dy Kramers ion leads to tunnel splitting (or quantum tunneling of magnetization) at zero field. This effect does not occur for TbPc 2 single-molecule magnets. The magnetic field values of the avoided level crossings for 161 DyPc 2 and 163 DyPc 2 are found to be noticeably different, which can be observed from the experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetic fluctuations and the spin–orbit interaction in Mott insulating CoO

Motivated by the presence of an unquenched orbital angular momentum in CoO, a team at Chalk River, including a recently hired research officer Roger Cowley, performed the first inelastic neutron scattering experiments on the classic Mott insulator. Despite identifying two magnon modes at the zone boundary, the team was unable to parameterise the low energy magnetic excitation spectrum below TN using conventional pseudo-bosonic approaches, instead achieving only qualitative agreement. It would not be for another 40 years that Roger, now at Oxford and motivated by the discovery of the high-Tc cuprate superconductors, would make another attempt at the parameterisation of the magnetic excitation spectrum that had previously alluded him at the start of his career. Upon his return to CoO, Roger found a system embroiled in controversy, with some of its most fundamental parameters still remaining undetermined. Faced with such a formidable task, Roger performed a series of inelastic neutron scattering experiments in the early 2010s on both CoO and a magnetically dilute structural analogue Mg 0.97 Co 0.03 O. These experiments would prove instrumental in the determination of both single-ion and cooperative magnetic parameters for CoO. Both these sets of parameters would eventually be used in a spin–orbit exciton model, developed by his longtime friend and collaborator Bill Buyers, to successfully parameterise the complex spectrum that both measured at Chalk River almost 50 years prior. The story of CoO is of one that has come full circle, one filled with both spectacular failures and intermittent, yet profound, little victories.

36 MATERIALS SCIENCE↗

Hardware, methodology and applications of 2 + D backscatter Mössbauer spectroscopy with simultaneous x-ray and γ-ray detection

Abstract A unique method is presented for the acquisition and analysis of 57 Fe backscatter Mössbauer spectra with simultaneous detection of the resonant 14.4 keV γ -rays and the characteristic 6.4 keV x-rays, using a custom-built multi-parameter analyser constructed on the basis of commercial analogue to digital converters and high-speed digital latches. The system allows for the simultaneous registration of Doppler-modulation velocities and photon energies, with up to 4096 and 8192 digital channels respectively. This arrangement is in contrast to most related systems, which detect at a single narrow energy window per detector. Samples of arbitrary atomic structure, morphology and surface topography can be studied without altering the setup or the analysis procedure, provided that the samples are at least micrometre sized. The hardware and software that are used to acquire data with minimal dead time are described and the custom and self-contained methods for post-measurement energy discrimination, background correction and velocity-axis folding are discussed. The data are fit using a general Hamiltonian model for the nuclear energy levels of 57 Fe and a quantum mechanical description of the angular momentum coupling is utilised, with consideration of the crystalline and chemical disorder of the sample under examination. Three examples of distinct magnetic systems, with thicknesses ranging from 5 μ m to 6 mm, that were studied using this method are presented, these are: an amorphous CoFeB-based ribbon with ultra-soft coercivity for high-frequency applications, magnetically hard Nd-Fe-B thick films on Si substrates, examined in both as-deposited and annealed states, and a sample from the nickel-rich iron meteorite NWA 6259 that contains the atomically ordered, elevated coercivity, L 1 0 phase of FeNi, tetrataenite. The wide applicability and usefulness of this method is thus demonstrated on three distinct sample morphologies that required little to no surface preparation prior to examination.

Engineering↗