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Crystal Synthesis and Frustrated Magnetism in Triangular Lattice Cs RE Se 2 ( RE = La–Lu): Quantum Spin Liquid Candidates CsCeSe 2 and CsYbSe 2

A triangular lattice selenide series of rare earths (RE), CsRESe 2 , were synthesized as large single crystals, using a flux growth method. This series stabilized in either trigonal (R$\overline{3m}$) or hexagonal (P6 3 /mmc) crystal systems. Physical properties of CsRESe 2 were explored by magnetic susceptibility and heat capacity measurements down to 0.4 K. Antiferromagnetic interaction was observed in all magnetic compounds, while no long-range magnetic order was found, indicating the frustrated magnetism. CsDySe 2 presents spin freezing at 0.7 K, revealing a spin-glass state. CsCeSe 2 and CsYbSe 2 present broad peaks at 0.7 and 1.5 K, respectively, in the magnetization, suggesting the short-range interactions between magnetic RE ions. Furthermore, the lack of signature for long-range magnetic order and spin freezing down to 0.4 K in these compounds (RE = Ce, Yb) implies their candidacy for a quantum spin liquid state.

36 MATERIALS SCIENCE↗

Manipulating meso-scale solvent structure from Pd nanoparticle deposits in deep eutectic solvents

Deep Eutectic Solvents (DESs) are complex solutions that present unique challenges compared to traditional electrolytes. Unlike most electrolytes and ionic liquids, DESs have delicate hydrogen bond networks that are responsible for their highly sensitive compositional dependence on the melting point. Prior work has demonstrated unique nanoscale structure both experimentally and theoretically that brings both challenges and opportunities to their adoption in traditional electrochemical processes. In this study, we use in-situ sample-rotated ultra-small angle X-ray scattering to resolve the near-interface solvent structure after electrodepositing Pd nanoparticles onto a glassy carbon electrode in choline chloride:urea and choline chloride:ethylene glycol DESs. Our results indicate that solvent structure can be observed on the meso-scale in the choline chloride:urea and choline chloride:ethylene glycol systems. Importantly, this extended solvent structure peaks at -0.5 V (vs. Ag/AgCl) and decreases slightly with higher overpotentials during Pd electrodeposition. Experimentally, the nature of this structure is more pronounced in the ethylene glycol system, as evidenced by both the X-ray scattering as well as the electrochemical impedance spectroscopy (EIS). Here, molecular dynamics simulations and dipolar orientation analysis reveal that chloride delocalization near the Pd interface and long-range interactions between the choline and each hydrogen bond donor are very different and qualitatively consistent with the experimental data. These results show how the long-range solvent-deposit interactions can be tuned by changing the hydrogen bond donor in the DES and the applied potential.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Beam Dump eXperiment

Hadronic matter makes about 14% of the known universe. The remaining 86% is Dark Matter (DM). Since it does not interact with the ordinary matter via electromagnetic force, DM is not visible and, to date, it escaped detection. The search for Dark Matter (DM) is one of the hottest topic in modern physics. Despite the increasing number of astrophysical and cosmological observations proving the existence, so far no particle physics experiment has detected DM yet. Up to now, most of the experimental efforts have been focused on the so called WIMP (Weakly Interacting Massive Particle) paradigm, which predicts heavy DM (10 GeV-10 TeV mass range) interacting with Standard Model (SM) particles via the weak force mediators (W or Z bosons). More recently, due to the lack of clear evidence of WIMPs, other models of DM gained the interest of the physics community. These models consider Light DM particles (LDM), in MeV-GeV mass range. Among LDM theories, the Dark Photon theory predicts the existence of a Dark Sector interacting with SM particles via a new massive vector boson (Dark Photon, Heavy Photon or A0), mediator of a new force. This scenario, despite being theoretically well motivated, is remarkably experimentally unexplored. The Beam Dump eXperiment (BDX), is an approved experiment at Jefferson Lab (JLab), aiming to discover the DM predicted witihn the Dark Photon theory. The experiment uses the CEBAF (Continuous Electron Beam Accelerator Facility) 11 GeV electron beam, impinging on the JLab Hall-A beam-dump, to produce a beam of DM particles, detected by a ~ 1 m3 detector made of thallium doped cesium iodide (CsI(Tl)) crystals located ~ 20 m downstream. In order to achieve excellent background rejection, the experimental setup includes active vetos and passive shielding surrounding CsI(Tl) crystals. Given the weakness of the DM-SM interaction, the scattering of a DM particle in the BDX detector is a rare event. Therefore, the characterization of the expected background is a critical aspect of the experiment. Both cosmogenic and penetrating SM particles produced by the beam interaction in the dump contribute to the background of the experiment. While the cosmogenic contribution can be measured during the experiment when the beam is off, beam-related background can only be estimated via Monte Carlo (MC) simulations. Therefore, a careful assessment of possible systematics introduced by the MC is needed. The beam-correlated background characterization was made by measuring the muon flux produced by the interaction of the CEBAF beam with Hall-A dump in a dedicated experimental campaign in spring 2018 [1]. The comparison to the ?ux predicted by MC allowed us to validate the BDX simulation framework. The reach of BDX, i.e. the region that the experiment can probe in the LDM theory parameter space, depends critically on the background rejection capability and signal detection effciency. For this reason, the detector setup was fine-tuned through a dedicated study. The response to LDM and background events was evaluated for different setups and selection cuts. As a result of this procedure, the configuration resulting in the best sensitivity was selected [2]. The reach calculation was performed taking into account the different LDM production mechanisms, including the contribution of secondary particles produced in the beam-dump. In particular, the effect of the secondary positrons annihilation was found to be extremely significant. In the majority of the sensitivity studies, this contribution is neglected, but recent results [3] [4] demonstrated that this process significantly enhances the sensitivity of lepton beam-dump experiments. Currently, the BDX collaboration is focused on the deployment and operation of a small detector, called BDX-MINI, built to perform a preliminary physics measurement searching for LDM at JLab. This test will pave the way to the realization of the full BDX experiment. The measurement is currently ongoing but results are expected by the end of this year. During my PhD I was involved in all aspects of the BDX experiment: design, simulation, prototyping and data analysis. The main results of my work are reported in this thesis. This manuscript is organized as follows: the first Chapter provides an introduction to the theory of LDM, with particular attention to the Dark Photon paradigm; the second Chapter illustrates the BDX experimental setup, the LDM production and detection mechanisms and the expected backgrounds; Chapter 3 and 4 describe, respectively, the BDX-HODO measurement, with a detailed description of the simulations, and the BDX experimental setup and analysis cuts optimization. Chapter 5 reports about BDXMINI detector characterization, calibration and sensitivity estimate. Finally, Chapter 6 describes in detail the calculation of the secondary positron annihilation contribution to the sensitivity of BDX and other electron-beam thick-target experiment.

Marsicano, Luca↗

On the determination of the cosmic infrared background radiation from the high-energy spectrum of extragalactic gamma-ray sources

In a recent paper Stecker, De Jager, & Salamon have suggested using the observed approximately MeV to TeV spectra of extragalactic gamma-ray sources as probes of the local density of the cosmic infrared background radiation (CIBR) and have subsequently claimed a first possible measurement of the CIBR from the analysis of the gamma-ray spectrum of Mrk 421 (De Jager, Stecker, & Salamon). The CIBR from normal galaxies consists of two components: a stellar emission component (CIBRs), and a thermal dust emission component (CIBRd). Photons with energies in the approximately 0.1-2 TeV range interact primarily with the CIBRs, whereas interactions with CIBRd dominate the absorption of photons in the approximately 2-100 TeV energy range. SDS 92 and DSS94 considered only the interaction of the gamma-rays with the dust emission component of the CIBR. We present here an improved analysis of the absorption of extragalactic TeV gamma rays by the CIBR, taking the dual nature of its origin into account. Applying the analysis to the observed gamma-ray spectrum of Mrk 421, a BL Lac object at z = 0.031, we find agreement with DSS94 tentative evidence for absorption by the CINRs. Our analysis therefore limits the detection of the CIBR to the approximately 15-40 micron wavelength regime which, considering the uncertainties in the highest energy (greater than 4 TeV) data and ion the possibility of absorption inside the source, many turn out to be an upper limit on its energy density. At shorter wavelengths (lambda approximately = 1-15 microns), where the gamma-ray interactions are dominated by the CIBRs, our analysis definitely yields only an upper limit on the energy density of the CIBR. In contrast, DSS94 have claimed a possible first measurement of the CIBR over the entire 1-120 micron wavelength region. The upper limit on the CIBRs and tentative detection of the CIBRd are consistent with normal galaxies contributing most of the energy to the CIBR, and constrain the contribution of some exotic sources. With careful modeling of infrared foreground emissions, these constraints on the CIBR are above the values measurable by the DIRBE experiment on board the Cosmic Background Explorer (COBE) satellite.

Dwek, Eli↗

Three-dimensional checkerboard spin structure on a breathing pyrochlore lattice

The standard approach to realize a spin-liquid state is through magnetically frustrated states, relying on ingredients such as the lattice geometry, dimensionality, and magnetic interaction type of the spins. While Heisenberg spins on a pyrochlore lattice with only antiferromagnetic nearest-neighbor interactions are theoretically proven disordered, spins in real systems generally include longer-range interactions. The spatial correlations at longer distances typically stabilize a long-range order rather than enhancing a spin-liquid state. Both states can, however, be destroyed by short-range static correlations introduced by chemical disorder. Here, using disorder-free specimens with a clear long-range antiferromagnetic order, we refine the spin structure of the Heisenberg spinel ZnFe 2 O 4 through neutron magnetic diffraction. The unique wave vector (1, 0, $\frac{1}{2}$) leads to a spin structure that can be viewed as alternatively stacked ferromagnetic and antiferromagnetic tetrahedra in a three-dimensional checkerboard form. Stable coexistence of these opposing types of clusters is enabled by the bipartite breathing pyrochlore crystal structure, leading to a second-order phase transition at 10 K. The diffraction intensity of ZnFe 2 O 4 is an exact complement to the inelastic scattering intensity of several chromate spinel systems which are regarded as model classical spin liquids. Our results challenge this attribution, and suggest instead of the six-spin ring mode, spin excitations in chromate spinels are closely related to the (1, 0, $\frac{1}{2}$) type of spin order and the four-spin ferromagnetic cluster locally at one tetrahedron.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Long-Term Aging in Miscible Polymer Nanocomposites

Here we find that the initial, solvent-cast state of nanoparticles (NPs) in a polymer matrix temporally evolves during thermal annealing such that, at steady state, NPs maximize their distance from each other subject to mass balance constraints. The observed timescales for this unexpected structural reorganization, as probed by small-angle X-ray scattering, are temperature-dependent and can be prohibitively large, especially at temperatures around and below 1.2Tg. X-ray photon correlation spectroscopy measurements during reorganization reveal that the collective NP dynamics slow down with annealing at constant temperature; this is accompanied by changes in the low-frequency regime in macroscopic viscoelastic measurements in equilibrated materials. By ruling out other potential sources for these effects (i.e., electrostatic interactions, adsorbed layers), we attribute these results to a long-ranged repulsive force between the NPs caused by fluctuations in the polymer phase, i.e., the "anti-Casimir" effect proposed by Obhukhov and Semenov [Long-range interactions in polymer melts: The anti-Casimir effect. Phys Rev Lett 2005, 95 (3), 038305]. Thus, our results highlight the important role of long-term, slow NP reorganization on the structure and, subsequently, the properties of polymer nanocomposites (PNCs), even in the case of nominally miscible polymer nanoparticle hybrids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Onset of Scrambling as a Dynamical Transition in Tunable-Range Quantum Circuits

In a fast-scrambling many-body quantum system, information is spread and entanglement is built up on a time scale that grows logarithmically with the system size. This is of fundamental interest in understanding the dynamics of many-body systems, as well as in efficiently producing entangled resource states and error-correcting codes. In this work, we identify a dynamical transition marking the onset of scrambling in quantum circuits with different levels of long-range connectivity. In particular, we show that as a function of the interaction range for circuits of different structures, the tripartite mutual information exhibits a scaling collapse around a critical point between two clearly defined regimes of different dynamical behavior. We study this transition analytically in a related long-range Brownian-circuit model and show how the transition can be mapped onto the statistical mechanics of a long-range Ising model in a particular region of parameter space. This mapping predicts mean-field critical exponents v=–1/(1 + s c ), which are consistent with the critical exponents extracted from Clifford-circuit numerics. In addition to systems with conventional power-law interactions, we identify the same phenomenon in deterministic sparse circuits that can be realized in experiments with neutral-atom arrays.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Interactions of particles with “continuous spin” fields

Powerful general arguments allow only a few families of long-range interactions, exemplified by gauge field theories of electromagnetism and gravity. However, all of these arguments presuppose that massless fields have zero spin scale (Casimir invariant) and hence exactly boost invariant helicity. This misses the most general behavior compatible with Lorentz symmetry. We present a Lagrangian formalism describing interactions of matter particles with bosonic “continuous spin” fields with arbitrary spin scale ρ. Remarkably, physical observables are well approximated by familiar theories at frequencies larger than ρ, with calculable deviations at low frequencies and long distances. For example, we predict specific ρ-dependent modifications to the Lorentz force law and the Larmor formula, which lay the foundation for experimental tests of the photon’s spin scale. We also reproduce known soft radiation emission amplitudes for nonzero ρ. The particles’ effective matter currents are not fully localized to their worldlines when ρ ≠ 0, which motivates investigation of manifestly local completions of our theory. Our results also motivate the development of continuous spin analogues of gravity and non-Abelian gauge theories. Given the correspondence with familiar gauge theory in the small ρ limit, we conjecture that continuous spin particles may in fact mediate known long-range forces, with testable consequences.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Unified superfluid dark sector

We present a novel theory of a unified dark sector, where late-time cosmic acceleration emerges from the dark matter superfluid framework. The system is described by a superfluid mixture consisting of two distinguishable states with a small energy gap, such as the ground state and an excited state of dark matter. Given their contact in the superfluid, interaction between those states can happen, converting one state into the other. This long range interaction within the superfluid couples the two superfluid phonon species through a cosine potential motivated by Josephson/Rabi interactions. As a consequence of this potential, a new dynamics of late-time accelerated expansion emerges in this system, without the need of dark energy, coming from a universe containing only this two-state DM superfluid. Because the superfluid species are non-relativistic, their sound speeds remain suitably small throughout the evolution. We calculate the expansion history and growth of linear perturbations, and compare the results to ΛCDM cosmology. For the fiducial parameters studied here, the predicted expansion and growth function are close to those of ΛCDM, but the difference in the predicted growth rate is significant at late times. The present theory nicely complements the recent proposal of dark matter superfluidity to explain the empirical success of MOdified Newtonian Dynamics (MOND) on galactic scales, thus offering a unified framework for dark matter, dark energy, and MOND phenomenology.

79 ASTRONOMY AND ASTROPHYSICS↗

Radio frequency wave interactions with a plasma sheath: The role of wave and plasma sheath impedances

Radio frequency (RF) sheaths form near surfaces where plasma and strong RF fields coexist. The effect of these RF sheaths on wave propagation near the boundary can be characterized by an effective sheath impedance that includes both resistive and capacitive contributions describing RF sheath rectification and RF power absorption in the sheath [J. R. Myra and D. A. D'Ippolito, Phys. Plasmas 22, 062507 (2015)]. We define a dimensionless parameter, the ratio of incoming wave impedance to the sheath impedance, which determines the characteristics of the interaction, ranging from quasi-conducting to quasi-insulating, or in the case of matched impedances, to either perfect absorption or a sheath-plasma resonance. A semi-analytical analysis is carried out for electrostatic slow waves in the ion cyclotron range of frequencies. For the propagating slow wave case, where the incident wave is partially reflected, the fraction of power dissipated in the sheath is calculated. For the evanescent slow wave case, which admits a sheath-plasma resonance, an amplification factor is calculated. Using the impedance ratio approach, RF sheath interactions are characterized for a range of RF wave and plasma parameters including plasma density, magnetic field angle with respect to the surface, wave frequency, and wave-vector components tangent to the surface. For a particularly interesting example case, results are compared with the rfSOL code [H. Kohno and J. R. Myra, Comput. Phys. Commun. 220, 129 (2017)]. Finally, electromagnetic effects, absent from the semi-analytical analysis, are assessed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Proton radiation effects in indium oxide using cascade molecular dynamics simulations

Metal oxide (MO) semiconductors, characterized by their wide band gaps and notable charge transport properties, are promising candidates for electronic applications in extreme environments, including near-Earth space. However, atomistic simulations of radiation–matter interactions in MOs remain challenging due to the limitations of existing interatomic potentials, which often fail to capture both the short-range repulsive forces essential for radiation damage modeling and the long-range electrostatic effects governing defect evolution. In this work, we develop a customized interatomic potential tailored for radiation damage simulations in indium oxide (In 2 O 3 ) as a model system, a representative MO material. Our potential integrates the Ziegler-Biersack-Littmark potential to accurately describe short-range interactions with Buckingham and Coulombic potentials to account for long-range forces. We perform molecular dynamics simulations of low-energy proton irradiation using this custom potential. We employ the primary knock-on atom (PKA) cascade method to study atomic displacements and primary defect formation. Simulations were conducted for 1 keV proton irradiation in four randomly chosen directions, and PKA-driven defect analyses at 5, 10, and 15 keV to examine the effects of direction and energy level on damage generation. Our results provide insight into the impact of irradiation direction and energy level on the cascade evolution and defect formation mechanisms.

Atomistic simulations↗

Hall conductance and the statistics of flux insertions in gapped interacting lattice systems

We study charge transport for zero-temperature infinite-volume gapped lattice systems in two dimensions with short-range interactions. We show that the Hall conductance is locally computable and is the same for all systems that are in the same gapped phase. Here, we provide a rigorous version of Laughlin’s flux-insertion argument, which shows that for short-range entangled systems, the Hall conductance is an integer multiple of e 2 / h . We show that the Hall conductance determines the statistics of flux insertions. For bosonic short-range entangled systems, this implies that the Hall conductance is an even multiple of e 2 / h . Finally, we adapt a proof of quantization of the Thouless charge pump to the case of infinite-volume gapped lattice systems in one dimension.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Melting phase diagram of bubble phases in high Landau levels

A low-disorder, two-dimensional electron system (2DES) subjected to a large perpendicular magnetic field and cooled to very low temperatures provides a rich platform for studies of many-body quantum phases. The magnetic field quenches the electrons' kinetic energy and quantizes the energy into a set of Landau levels, allowing the Coulomb interaction to dominate. In excited Landau levels, the fine interplay between short- and long-range interactions stabilizes bubble phases, Wigner crystals with more than one electron per unit cell. In this work, we present the screening properties of bubble phases, probed via a simple capacitance technique where the 2DES is placed between a top and a bottom gate and the electric field penetrating through the 2DES is measured. The bubbles formed at very low temperatures screen the electric field poorly as they are pinned by the residual disorder potential, allowing a large electric field to reach the top gate. As the temperature is increased, the penetrating electric field decreases and, surprisingly, exhibits a pronounced minimum at a temperature that appears to coincide with the melting temperature of the bubble phase. We deduce a quantitative phase diagram, as a function of Landau level filling factor (ν) and temperature, for the transition from the bubble to liquid phases for 4 ≤ ν ≤ 5.

2-dimensional systems↗

Demonstration of long-range correlations via susceptibility measurements in a one-dimensional superconducting Josephson spin chain

Abstract Spin chains have long been considered an effective medium for long-range interactions, entanglement generation, and quantum state transfer. In this work, we explore the properties of a spin chain implemented with superconducting flux circuits, designed to act as a connectivity medium between two superconducting qubits. The susceptibility of the chain is probed and shown to support long-range, cross-chain correlations. In addition, interactions between the two end qubits, mediated by the coupler chain, are demonstrated. This work has direct applicability in near term quantum annealing processors as a means of generating long-range, coherent coupling between qubits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Nonlocal elastic metasurfaces: Enabling broadband wave control via intentional nonlocality

While elastic metasurfaces offer a remarkable and very effective approach to the subwavelength control of stress waves, their use in practical applications is severely hindered by intrinsically narrow band performance. In applications to electromagnetic and photonic metamaterials, some success in extending the operating dynamic range was obtained by using nonlocality. However, while electronic properties in natural materials can show significant nonlocal effects, even at the macroscales, in mechanics, nonlocality is a higher-order effect that becomes appreciable only at the microscales. This study introduces the concept of intentional nonlocality as a fundamental mechanism to design passive elastic metasurfaces capable of an exceptionally broadband operating range. The nonlocal behavior is achieved by exploiting nonlocal forces, conceptually akin to long-range interactions in nonlocal material microstructures, between subsets of resonant unit cells forming the metasurface. These long-range forces are obtained via carefully crafted flexible elements, whose specific geometry and local dynamics are designed to create remarkably complex transfer functions between multiple units. The resulting nonlocal coupling forces enable achieving phase-gradient profiles that are functions of the wavenumber of the incident wave. The identification of relevant design parameters and the assessment of their impact on performance are explored via a combination of semianalytical and numerical models. The nonlocal metasurface concept is tested, both numerically and experimentally, by embedding a total-internal-reflection design in a thin-plate waveguide. Results confirm the feasibility of the intentionally nonlocal design concept and its ability to achieve a fully passive and broadband wave control.

36 MATERIALS SCIENCE↗

ReaxFF molecular dynamics simulation of intermolecular structure formation in acetic acid-water mixtures at elevated temperatures and pressures

The intermolecular structure formation in liquid and supercritical acetic acid-water mixtures was explored using ReaxFF-based molecular dynamics simulations. The microscopic structures of acetic acid-water mixtures with different acetic acid mole fractions (1.0 ≥ x HAc ≥ 0.2) at ambient and critical conditions were examined. The potential energy surface associated with the dissociation of acetic acid molecules was calculated using a metadynamics procedure to optimize the dissociation energy of ReaxFF potential. At ambient conditions, depending on the acetic acid concentration, either acetic acid clusters or water clusters are dominant in the liquid mixture. When acetic acid is dominant (0.4 ≤ x HAc ), cyclic dimers and chain structures between acetic acid molecules are present in the mixture. Both structures disappear at increased water content of the mixture. It was found by simulations that the acetic acid molecules released from these dimer and chain structures tend to stay in a dipole-dipole interaction. These structural changes are in agreement with the experimental findings. When switched to critical conditions, the long-range interactions (e.g., second or fourth neighbor) disappear and the water-water and acetic acid-acetic acid structural formations become disordered. The simulated radial distribution function for water-water interactions is in agreement with experimental and computational studies. The first neighbor interactions between acetic acid and water molecules are preserved at relatively lower temperatures of the critical region. As higher temperatures are reached in the critical region, these interactions were observed to weaken. These simulations suggest that ReaxFF molecular dynamics simulations are an appropriate tool for studying supercritical water/organic acid mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Drag viscosity of metals and its connection to Coulomb drag

Recent years have seen a surge of interest in studies of hydrodynamic transport in electronic systems. We investigate the electron viscosity of metals and find a component that is closely related to Coulomb drag. By using linear-response theory, viscosity, which is a transport coefficient for momentum, can be extracted from the retarded correlation function of the momentum flux, i.e., the stress tensor. There exists a previously overlooked contribution to the shear viscosity from the interacting part of the stress tensor which accounts for the momentum flow induced by interactions. This contribution, which we dub drag viscosity, is caused by the frictional drag force due to long-range interactions. It is therefore linked to Coulomb drag which also originates from the interaction-induced drag force. Starting from the Kubo formula and using the Keldysh technique, we compute the drag viscosity of two- and three-dimensional metals along with the drag resistivity of double-layer two-dimensional electronic systems. Both the drag resistivity and drag viscosity exhibit a crossover from quadratic-in-$\textit{T}$ behavior at low temperatures to a linear behavior at higher temperatures. Although the drag viscosity appears relatively small compared with the normal Drude component for the clean metals, it may dominate hydrodynamic transport in some systems, which are discussed in the conclusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Free surfaces and multilayer interfaces in the GaAs/AlAs system

Semiempirical potential energy functions have been utilized for a variety of calculations in the Ga-Al-As system. Surface energies have been calculated for several orientations of GaAs. Ledge energies for the GaAs (0 0 -1) (As-terminated) surface show long-range interaction effects with the ledge energy increasing with spacing. GaAs (001)/AlAs (001) superlattices have been simulated for a range of interlayer spacings with the excess interfacial energy per interlayer increasing from 5 erg/sq cm at an interlayer spacing of 1 molecular layer (5.8 A) to 50 erg/sq cm at an interlayer spacing of 18 molecular layers (103.8 A).

Choi, D. K.↗