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At least 217 records · Page 12

Thermodynamics of spin-orbit-coupled bosons in two dimensions from the complex Langevin method

We investigate the thermal properties of interacting spin-orbit-coupled bosons with contact interactions in two spatial dimensions. To that end, we implement the complex Langevin method, motivated by the appearance of a sign problem, on a square lattice with periodic boundary conditions. We calculate the density equation of state nonperturbatively in a range of spin-orbit couplings and chemical potentials. In this work, our results show that mean-field solutions tend to underestimate the average density, especially for stronger values of the spin-orbit coupling. Additionally, the finite nature of the simulation volume induces the formation of pseudocondensates. These have been observed to be destroyed by the spin-orbit interactions.

74 ATOMIC AND MOLECULAR PHYSICS↗

Absolute timing calibration of the Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission

The Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission (XRISM) is designed to have a good timing capability with the mission-level requirement of 1 ms as the absolute time tagging accuracy to suffice the needs for observatory science. In the ground calibration campaign, the absolute and relative timing offsets were measured using pulsed X-rays from the modulated X-ray sources. These offsets were used to determine calibration parameters, the Resolve timing coefficients, which are used in the offline correction of event times. In the orbit, reevaluation of the timing coefficients was carried out using the Crab pulsar, which was observed in two periods, one in the performance verification phase and the other in the guest observation phase. We report the absolute timing calibration of XRISM/Resolve using the ground and in-orbit data. Although the requirement is likely satisfied with the ground parameters, the timing coefficients have been refined using the in-orbit calibration to improve the timing accuracy. In addition, for the first time, we present the interpretation of the absolute timing offset originating from the analog and digital processing of X-ray events unique to a microcalorimeter spectrometer and present a complete view of the timing error of the Resolve instrument.

Astronomy and AstroPhysics↗

Spin-orbital coupling and slow phonon effects enabled persistent photoluminescence in organic crystal under isomer doping

When periodically packing the intramolecular donor-acceptor structures to form ferroelectric-like lattice identified by second harmonic generation, our CD49 molecular crystal shows long-wavelength persistent photoluminescence peaked at 542 nm with the lifetime of 0.43 s, in addition to the short-wavelength prompt photoluminescence peaked at 363 nm with the lifetime of 0.45 ns. Interestingly, the long-wavelength persistent photoluminescence demonstrates magnetic field effects, showing as crystalline intermolecular charge-transfer excitons with singlet spin characteristics formed within ferroelectric-like lattice based on internal minority/majority carrier-balancing mechanism activated by isomer doping effects towards increasing electron-hole pairing probability. Our photoinduced Raman spectroscopy reveals the unusual slow relaxation of photoexcited lattice vibrations, indicating slow phonon effects occurring in ferroelectric-like lattice. Here, we show that crystalline intermolecular charge-transfer excitons are interacted with ferroelectric-like lattice, leading to exciton-lattice coupling within periodically packed intramolecular donor-acceptor structures to evolve ultralong-lived crystalline light-emitting states through slow phonon effects in ferroelectric light-emitting organic crystal.

36 MATERIALS SCIENCE↗

Higher-order particle representation for particle-in-cell simulations

In this paper we present an alternative approach to the representation of simulation particles for unstructured electrostatic and electromagnetic PIC simulations. In our modified PIC algorithm we represent particles as having a smooth shape function limited by some specified finite radius, r 0 . A unique feature of our approach is the representation of this shape by surrounding simulation particles with a set of virtual particles with delta shape, with fixed offsets and weights derived from Gaussian quadrature rules and the value of r 0 . As the virtual particles are purely computational, they provide the additional benefit of increasing the arithmetic intensity of traditionally memory bound particle kernels. The modified algorithm is implemented within Sandia National Laboratories' unstructured EMPIRE-PIC code, for electrostatic and electromagnetic simulations, using periodic boundary conditions. We show results for a representative set of benchmark problems, including electron orbit, a transverse electromagnetic wave propagating through a plasma, numerical heating, and a plasma slab expansion. In this work, good error reduction across all of the chosen problems is achieved as the particles are made progressively smoother, with the optimal particle radius appearing to be problem-dependent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

AX UMa, an ab-type RR Lyrae Star with a Rapidly Decreasing Pulsation Period, and Its Binarity

The pulsation periods of RR Lyrae stars usually vary with time, and they are often used as probes to study the mechanism behind the variation. After the early discovery that the pulsation period of the RR Lyrae star AX UMa decreased rapidly, in further research, we made multiband photometric observations of this star using the Sino-Thai 70 cm telescope and the 60 cm telescope at Yunnan Observatories, and collected its light-curve data from several photometry sky surveys. The O–C diagram confirmed that AX UMa has a rapid period decrease with a rate of −7.752 ± 0.005 days Myr{sup −1}, which indicates that it is the fastest-period decreasing ab-type RR Lyrae star in the Galactic field. Moreover, the O – C residuals contain additional periodic variations. We suppose that the variation with a long period is probably caused by the light-travel time effect as the star orbits in a binary system. The calculation shows that the lower mass limit of the companion is about 1 M {sub ⊙}. Combined with the full amplitudes and color indexes, we suggested that the companion is probably a hot subdwarf star. We compared the light curves of AX UMa and those of another binary evolution pulsator, OGLE-BLG-RRLYR-02792, and found that the former shows the characteristics of ab-type RR Lyrae stars, while the latter is more like an extreme long-period c-type RR Lyrae star. However, the absence of a bump in the light curves implies that the mass loss has occurred in the outer atmosphere of AX UMa. The special features of AX UMa make it worth more attention and further observations.

47 OTHER INSTRUMENTATION↗

Optical control of orbital magnetism in magic angle twisted bilayer graphene

Flat bands in graphene-based moiré structures host a wide range of emerging strongly correlated and topological phenomena. Optically probing and controlling them can reveal important information such as symmetry and dynamics, but have so far been challenging due to the small energy gap compared to optical wavelengths. Here, we report near infrared optical control of orbital magnetism and associated anomalous Hall effects (AHE) in a magic angle twisted bilayer graphene (MATBG) on monolayer WSe$_2$ device. We show that the properties of the AHE, such as hysteresis and amplitude, can be controlled by light near integer moiré fillings, where spontaneous ferromagnetism exists. By modulating the light helicity, we observe periodic modulation of the transverse resistance in a wide range of fillings, indicating light induced orbital magnetization through a large inverse Faraday effect. At the transition between metallic and AHE regimes, we also reveal large and random switching of the Hall resistivity, which are attributed to optical control of percolating cluster of magnetic domains. Our results open the door to optical manipulation of correlation and topology in MATBG and related structures.

FOS: Physical sciences↗

Influence of Polymorphs and Local Defect Structures on NMR Parameters of Graphite Fluorides

In this study, the role of local molecular structure on calculated 13 C and 19 F NMR chemical shifts for graphite fluoride materials was explored by using gauge-including projector augmented wave (GIPAW) computational methods for different periodic crystal polymorphs and density functional theory (DFT) gauge-including atomic orbital (GIAO) computational methods for individual graphite fluoride platelets, i.e., fluorinated graphene (FG). The impact of stacking sequences, d -spacing, and ring conformations on fully fluorinated graphite fluoride structures was investigated. A range of different defects including Stone–Wales, F and C vacancies, void formation, and F inversion were also evaluated using FG structures. These calculations show that distinct chemical shift signatures exist for many of these polymorphs and defects, therefore providing a basis for spectral assignment and development of models describing the mean local CF structure in disordered graphite fluoride materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Comparing the fluorination of Pb+ and Po+: insights into p-block relativistic effects for superheavy elements

It is expected that the chemical properties of the heaviest of the superheavy elements (SHEs, = 113 – 118) do not align with what is suggested by their current positions on the periodic table. Specifically, the onset of significant relativistic effects, including increased spin–orbit splitting of the p-orbitals may lead to enhanced stability of low-oxidation states. Notably, it is predicted that flerovium ( = 114) may exhibit pseudo-noble gas behavior from a electron configuration that acts as an ‘inert pair’. Even though it is expected that the – splitting becomes pronounced toward the end of the p-block’s sixth row, there is currently limited experimental evidence to confirm its extent or impact. Here, the production of gas-phase lead ( = 82) and polonium ( = 84) fluoride cations (PbF and PoF ) were compared to elucidate differences in accessible oxidation states. The PoF and PbF species were produced and identified with the FIONA spectrometer at the Lawrence Berkeley National Laboratory 88-Inch Cylctron Facility. Polonium showed notably different fluorination chemistry than lead, producing PoF and PoF as primary products compared to lead’s PbF and PbF . The distribution of PoF products observed offer insights as to the role of spin–orbit splitting for polonium. Similar studies of superheavy elements would elucidate the accessibility of their low-oxidation states as well as to inform chemical predictions for eighth-row elements not yet discovered.

Pore, Jennifer L [Nuclear Science Division, Lawren↗

Electron Configurations and Basic Chemical Bonding

The goal of this lecture is to cover the basics of atomic electrons: Definitions of shells, subshells, and orbitals; Max number of electrons per subshell; Order of filling shells; The Periodic Table and electron configuration; and Covalent and Ionic Bonding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tidally Excited Modes and δ Scuti Pulsations in the Eclipsing Triple Star IM Persei

IM Per is a triple star system whose eclipsing pair masses and radii are accurate to within 1%. The Transiting Exoplanet Survey Satellite (TESS) light curve of the program target exhibits partial eclipses and multiple oscillations with millimagnitude-level amplitudes. It is found that the oscillations affect eclipse timing measurements. Binary modeling of the high-quality TESS data indicates that the eclipsing components of the triple system are twin dwarfs with parameters of M {sub 2}/M {sub 1} = 0.995, R {sub 2}/R {sub 1} = 0.901, and Δ(T{sub eff,1}–T{sub eff,2}) = 12 K in an eccentric (e = 0.049), detached configuration. The third light of l {sub 3} = 0.054 may mostly come from a G-type tertiary companion. Our predicted parallax of 1.52 ± 0.09 mas is concurrent with the Gaia measurement of 1.52 ± 0.05 mas. Multifrequency analysis of the outside-eclipse residuals reveals 22 significant pulsation signals: 4 in the gravity-mode region (0.03−2.22 day{sup −1}) and 18 in the pressure-mode region (9.19−25.12 day{sup −1}). Of the low frequencies, f {sub 11} and f {sub 14} are orbital harmonics that can be identified as tidally excited modes. The pulsation periods and constants for the high frequencies, and the position in the Cepheid instability strip demonstrate that the pulsating component of IM Per is a δ Sct variable.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Optical control of orbital magnetism in magic-angle twisted bilayer graphene

Flat bands in twisted graphene structures host various strongly correlated and topological phenomena. Optically probing and controlling them can reveal important information such as symmetry and dynamics, but this has been challenging due to the small energy gap compared with optical wavelengths. Here, in this study, we report on the near-infrared optical control of orbital magnetism and associated anomalous Hall effects in a magic-angle twisted bilayer graphene on a monolayer WSe 2 device. We demonstrate control over the hysteresis and amplitude of the anomalous Hall effect near integer moiré fillings using circularly polarized light. By modulating the light helicity, we observe periodic modulation of the transverse resistance in a wide range of fillings, indicating light-induced orbital magnetization through a large inverse Faraday effect. At the transition between metallic and anomalous Hall effect regimes, we also reveal large and random switching of the Hall resistivity, which we attribute to the light-tuned percolating cluster of magnetic domains. Our results demonstrate the potential of the optical manipulation of correlation and topology in moiré structures.

Persky, Eylon [Stanford Univ., CA (United States);↗

Relativistic Density Functional NMR Tensors Analyzed with Spin–free Localized Molecular Orbitals

The implementation of fast relativistic methods based on density functional theory, in conjunction with localized molecular orbital (LMO) based analysis, allows straightforward interpretations of NMR parameters in terms of contributions from core shells, lone pairs, and bonds, for compounds containing elements from across the periodic table. We present a conceptual review of a frequently used LMO analysis of NMR parameters calculated in the presence of spin-orbit interactions and other relativistic effects. An accompanying example focuses on the 15 N shielding in a heavy metal complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Host Star Metallicity of Directly Imaged Wide-orbit Planets: Implications for Planet Formation

Directly imaged planets (DIPs) are self-luminous companions of pre-main-sequence and young main-sequence stars. They reside in wider orbits (∼tens to thousands of astronomical units) and generally are more massive compared to the close-in (≲10 au) planets. Determining the host star properties of these outstretched planetary systems is important to understand and discern various planet formation and evolution scenarios. We present the stellar parameters and metallicity ([Fe/H]) for a subsample of 18 stars known to host planets discovered by the direct imaging technique. We retrieved the high-resolution spectra for these stars from public archives and used the synthetic spectral fitting technique and Bayesian analysis to determine the stellar properties in a uniform and consistent way. For eight sources, the metallicities are reported for the first time, while the results are consistent with the previous estimates for the other sources. Our analysis shows that metallicities of stars hosting DIPs are close to solar with a mean [Fe/H] = −0.04 ± 0.27 dex. The large scatter in metallicity suggests that a metal-rich environment may not be necessary to form massive planets at large orbital distances. We also find that the planet mass–host star metallicity relation for the directly imaged massive planets in wide orbits is very similar to that found for the well-studied population of short-period (≲1 yr) super-Jupiters and brown dwarfs around main-sequence stars.

36 MATERIALS SCIENCE↗

The Tidal Clock Effects of the Lunisolar Gravitational Field and the Earth’s Tidal Deformation

State-of-the-art atomic and optical clocks have the great potential to precisely test fundamental physical assumptions and enhance our understanding of nature. Their widespread applications require us to rigorously deduce the relativistic frequency shift in the framework of general relativity. One interesting question for clocks is tidal field effect which contains variously periodic variations. By introducing tidally deformed Earth, the general algorithms for clock and frequency comparisons are derived. We investigate the effects of external gravitational bodies and Earth’s tidal deformation on the ground- and space-based clocks. The orbital elements of satellite and locations of laboratory are introduced for corresponding clocks, in which the secular and long-period terms and short-period terms are subsequently presented. These effects called tidal clock effects produce the non-negligible contributions in the modern clock experiments and can be directly evaluated from our parameterized formulas. In addition, we also demonstrate for tidal clock effects the position and distance dependences, as well as periodicity. These tidal effects and dependences can provide valuable information for the clock comparison experiments.

79 ASTRONOMY AND ASTROPHYSICS↗

Effects of spin-orbit coupling and very large supercells on the description of acceptors in CdTe

Predicting accurate shallow donor and acceptor levels in semiconductors has been quite challenging using periodic boundary conditions as implemented in current density functional theory codes. The reason is that the wave functions associated with the shallow centers are quite extended and are not fully contained in the supercell (typically with a few hundred atoms) so impurities in the periodically repeated image cells interact with each other. Errors of ~0.1 eV are expected, and these are of the same order of magnitude as the ionization energies themselves. In the case of acceptors in CdTe, this problem is exacerbated by the strong spin-orbit coupling that split the Te-related states at the top of the valence band, making the calculations at least 8 times more expensive. CdTe is an important solar-cell material with record high efficiency of 22%. One of the main limiting factors to increasing the efficiency towards the theoretical limit of ~30% is the often reported very low hole concentration. Pushing to the limit of computational capability by using very large supercells with spin-orbit coupling we report the results of hybrid functional calculations of group-V acceptors in CdTe. We show that extrapolation to the dilute limit leads to an interpretation of the experimental data that is qualitatively different from previous DFT and hybrid functional calculation reports. We find that the group-V impurities indeed behave as shallow acceptors and that the corresponding compensating AX-centers are unstable and do not limit p-type doping. We address the differences between our results and previous theoretical predictions and show that our calculated ionization energies predict hole concentrations that are in excellent agreement with recent temperature-dependent Hall measurements on high-quality single-crystal samples.

14 SOLAR ENERGY↗

Large gyro-orbit model of ion velocity distribution in plasma near a wall in a grazing-angle magnetic field

A model is presented for the ion distribution function in a plasma at a solid target with a magnetic field $\boldsymbol {B}$ inclined at a small angle, $\alpha \ll 1$ (in radians), to the target. Adiabatic electrons are assumed, requiring $\alpha \gg \sqrt {Zm_{e}/m_{i}}$ , where $m_{e}$ and $m_{i}$ are the electron and ion mass, respectively, and $Z$ is the charge state of the ion. An electric field $\boldsymbol {E}$ is present to repel electrons, and so the characteristic size of the electrostatic potential $\phi$ is set by the electron temperature $T_{e}$ , $e\phi \sim T_{e}$ , where $e$ is the proton charge. An asymptotic scale separation between the Debye length $\lambda _{D} = \sqrt {\epsilon _0 T_{{e}} / e^{2} n_{{e}} }$ , the ion sound gyro-radius $\rho _{s} = \sqrt { m_{i} ( ZT_{e} + T_{i} ) } / (ZeB)$ and the size of the collisional region $d_{c} = \alpha \lambda _{\textrm {mfp}}$ is assumed, $\lambda _{D} \ll \rho _{s} \ll d_{c}$ . Here $\epsilon _0$ is the permittivity of free space, $n_{e}$ is the electron density, $T_{i}$ is the ion temperature, $B= |\boldsymbol {B}|$ and $\lambda _{\textrm {mfp}}$ is the collisional mean free path of an ion. The form of the ion distribution function is assumed at distances $x$ from the wall such that $\rho _{s} \ll x \ll d_{c}$ , that is, collisions are not treated. A self-consistent solution of the electrostatic potential for $x \sim \rho _{s}$ is required to solve for the quasi-periodic ion trajectories and for the ion distribution function at the target. The large gyro-orbit model presented here allows to bypass the numerical solution of $\phi (x)$ and results in an analytical expression for the ion distribution function at the target. It assumes that $\tau =T_{i}/(ZT_{e})\gg 1$ , and ignores the electric force on the quasi-periodic ion trajectory until close to the target. For $\tau \gtrsim 1$ , the model provides an extremely fast approximation to energy–angle distributions of ions at the target. These can be used to make sputtering predictions.

Physics↗

Three-Dimensional Electromagnetic High Frequency Concave Cavity Scars

This report examines the localization of high frequency electromagnetic fields in general three-dimensional cavities along periodic paths between opposing sides of the cavity. The focus is on the case where the mirrors at the ends of the orbit are concave and have two different radii of curvature. The cases where these orbits lead to unstable localized modes are known as scars. The ellipsoidal coordinate system is utilized in the construction of the scarred modes. The field at the interior foci is examined as well as trigonometric projections along the periodic scarred ray path.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Superatomic chemistry

Superatoms are atomic clusters with tailored size and composition that mimic the chemistry of atoms in the periodic table. However, unlike the atoms whose chemistry is governed by their valence electron orbitals, the chemistry of superatoms is governed by their highest occupied molecular orbitals. In addition, due to their large size and non-spherical geometry, superatoms can promote unusual reactions and serve as the building blocks of cluster assembled materials with properties very different from conventional materials. This perspective highlights the unique role of superatoms in chemical and material sciences by focusing on superhalogens, which not only possess electron affinities larger than those of halogens but also can be stable when multiply charged. We discuss how these unique features of superhalogens enable noble gas atoms like argon to form chemical bonds at room temperature and zinc to exhibit an oxidation state of +3. Here, the advantages of using superhalogens in the synthesis of water-resistant materials for solar cells, halogen-free electrolytes for solid-state batteries, and multiferroic materials are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗