Low-energy Spectrum Research Articles

Deciphering competing interactions of Kitaev–Heisenberg-Γ system in clusters: I. Static properties

Recently, the Kitaev-Heisenberg-Γ system has been used to explore various aspects of Kitaev spin liquid physics. Here, we consider a few small clusters of up to twelve sites and study them in detail to unravel many interesting findings due to the competition between all possible signs and various magnitudes of these interactions under the influence of an external magnetic field. When Heisenberg interaction is taken anti-ferromagnetic, one obtains plateaus in correlation functions where, surprisingly, the exact groundstate reduces to the eigenstate of Heisenberg interaction as well. On the other hand, for ferromagnetic Heisenberg interaction, its competition with Kitaev interaction results in non-monotonicity in the correlation functions. We discuss, in detail, the competing effects on low energy spectrum, flux operator, magnetization, susceptibility, and specific heat. Finally, we discuss how our findings could be helpful to explain some of the recent experimental and theoretical findings in materials with Kitaev interactions.

Static or dynamic pear shapes in radioactive nucleus 224Rn?

We report a comprehensive study on low-lying parity doublet states of 224Rn by mixing both quadrupole- and octupole-shaped configurations in multireference covariant density functional theory, in which broken symmetries in configurations are restored using projection techniques. The low-lying energy spectrum is reasonably reproduced when the shape fluctuations in both the quadrupole and octupole shapes are considered. Electric octupole transition strength in 224Rn is found to be B(E3;31-→01+)=43\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$B(E3; 3^-_1 \\rightarrow 0^+_1)=43$$\\end{document} W.u., comparable to that in 224Ra, whose data are 42(3) W.u.. Our results indicate that 224Rn shares similar low-energy structure with 224Ra despite the excitation energy of first 3-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$3^-$$\\end{document} state of the former nucleus is higher than that of the latter. This study suggests 224Rn is a candidate for the search for permanent electric dipole moment.

“Quantum Geometric Nesting” and Solvable Model Flat-Band Systems

We introduce the concept of “quantum geometric nesting” (QGN) to characterize the idealized ordering tendencies of certain flat-band systems implicit in the geometric structure of the flat-band subspace. Perfect QGN implies the existence of an infinite class of local interactions that can be explicitly constructed and give rise to solvable ground states with various forms of possible fermion bilinear order, including flavor ferromagnetism, density waves, and superconductivity. For the ideal Hamiltonians constructed in this way, we show that certain aspects of the low-energy spectrum can also be exactly computed including, in the superconducting case, the phase stiffness. Examples of perfect QGN include flat bands with certain symmetries (e.g., chiral or time reversal) and non-symmetry-related cases exemplified with an engineered model for pair-density wave. Extending this approach, we obtain exact superconducting ground states with nontrivial pairing symmetry. Published by the American Physical Society 2024

Development of a compact magnetic spectrometer for use at the OMEGA Laser Facility and the National Ignition Facility.

Measurement of proton spectra is an important diagnostic for a variety of high energy density physics experiments. Current diagnostics are either not designed to capture the spectrum of low-energy protons or are unsuitable for high debris experiments. To bridge the gap, a new CR-39 based compact magnetic spectrometer (MagSpec) has been developed to measure proton spectra in the 1-20MeV energy range, with a particular focus on the low-energy (1-6MeV) spectrum, for use in experiments at the OMEGA Laser Facility and the National Ignition Facility (NIF). In the MagSpec diagnostic, protons of different energies are dispersed as they pass through a magnetic field before impinging on a differentially filtered CR-39 surface, resulting in a spatial distribution of CR-39 tracks that corresponds to the energy spectrum. In this paper, we discuss details of the design and implementation of MagSpec on the NIF and OMEGA.

On the Low-Energy Electromagnetic Dipole Modes in 151,153,155Sm Nuclei

The recently observed low-energy magnetic dipole (M1) and electric dipole (E1) excitations in deformed 151,153,155Sm are theoretically analysed. Rotational Invariant (RI-) and Translational-Galilean Invariant (TGI-) Quasiparticle Nuclear Model (QPNM) are used in the calculation of M1 and E1 properties, respectively. Both theories consider monopole pairing between nucleons, and the deformed Woods-Saxon potential is used as the mean-field potential. Pyatov's symmetry restoration procedure is applied in these models to eliminate the spurious modes from the intrinsic nuclear excitations. Model calculations show that although E1 transitions dominate the low-energy dipole spectra of 151,153,155Sm, many low-lying M1 transitions exist in these nuclei. It is shown that the most significant contribution to E1 and M1 excitation comes from ΔK=±1 transitions. The theory satisfactorily reproduces the gross features of low-lying dipole modes determined from the Oslo Method analysis of the experimental spectra.

Contributions of Cosmic-Ray Components to the HPGe Gamma Spectrometer Background Spectrum within the 0°-45° Zenith Angle Range

This study investigates the contributions of various cosmic-ray-induced components to the energy response of a High-Purity Germanium (HPGe) gamma spectrometer within the 0°-45° zenith angle range. The analysis focuses on muons, neutrons, protons, electrons, positrons, and photons. It also examines the impact of particle showers induced by muons interacting with the lead chamber and reaching the HPGe detector. Utilizing the GEANT4 simulation toolkit, we provide a detailed examination of these components' influence on the spectrum. The results confirm that within this zenith angle range, muons account for approximately 91% of the recorded cosmic-ray induced energy spectrum and contribute 54.6% to the overall cosmic-ray-induced background spectrum. The study also highlights the significant role of showers, especially those resulting from muon interactions with the lead shielding, in shaping the low-energy spectrum below 3 MeV.

Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation.

We revisit the problem of unphysical charge density delocalization/fractionalization induced by the self-interaction error of common approximate Kohn-Sham (KS) density functional theory functionals on simulation of small to medium-sized proteins in a vacuum. Aside from producing unphysical electron densities and total energies, the vanishing of the HOMO-LUMO gap associated with the unphysical charge delocalization leads to an unphysical low-energy spectrum and catastrophic failure of most popular solvers for the KS self-consistent field (SCF) problem. We apply a robust quasi-Newton SCF solver [ Phys. Chem. Chem. Phys. 2024, 26, 6557] to obtain solutions for some of these difficult cases. The anatomy of the charge delocalization is revealed by the natural deformation orbitals obtained from the density matrix difference between the Hartree-Fock and KS solutions; the charge delocalization not only can occur between charged fragments (such as in zwitterionic polypeptides) but also involves neutral fragments. The vanishing-gap phenomenon and troublesome SCF convergence are both attributed to the unphysical KS Fock operator eigenspectra of molecular fragments (e.g., amino acids or their side chains). Analysis of amino acid pairs suggests that the unphysical charge delocalization can be partially ameliorated by the use of some range-separated hybrid functionals but not by semilocal or standard hybrid functionals. Last, we demonstrate that solutions without the unphysical charge delocalization can be located even for semilocal KS functionals highly prone to such defects, but such solutions have non-Aufbau character and are unstable with respect to mixing of the non-overlapping "frontier" orbitals. Caution should be exercised when unexpectedly small (or vanishing) HOMO-LUMO gaps and atypical SCF convergence patterns (e.g., oscillatory) are observed in KS DFT simulations in any context (bio or otherwise).

Vacuum structure of an eight-dimensional SU(3) gauge theory on a magnetized torus

We analyze the vacuum structure of an eight-dimensional non-Abelian gauge theory with a compactified four-dimensional torus as the extra dimensions. As a nontrivial background configuration of the gauge field of an SU(n) gauge group, we suppose a magnetic flux in two extra dimensions, and continuous Wilson line phases are also involved. We introduce matter fields and calculate the mass spectrum of low-energy modes appearing in a four-dimensional effective theory in an SU(3) model as an explicit example. As expected, potentially tachyonic states in four-dimensional modes appear from extra-dimensional gauge fields that couple to the flux background since the gauge group is simply connected. The Wilson line phases give a nonvanishing contribution to their masses, and we have a low-energy mass spectrum without tachyonic states, given that these phases take an appropriate value. To verify the validity of the values of the Wilson line phases, we examine the one-loop effective potential for these phases and explicitly show the contribution from each type of field present in our model. It is clarified that, although there seems to be no local minimum in the potential for the Wilson line phases in the pure Yang-Mills case, by including matter fields, we could find a vacuum configuration where tachyonic states disappear. Published by the American Physical Society 2024

Lattice realizations of topological defects in the critical (1+1)-d three-state Potts model

Topological/perfectly-transmissive defects play a fundamental role in the analysis of the symmetries of two dimensional conformal field theories (CFTs). In the present work, spin chain regularizations for these defects are proposed and analyzed in the case of the three-state Potts CFT. In particular, lattice versions for all the primitive defects are presented, with the remaining defects obtained from the fusion of the primitive ones. The defects are obtained by introducing modified interactions around two given sites of an otherwise homogeneous spin chain with periodic boundary condition. The various primitive defects are topological on the lattice except for one, which is topological only in the scaling limit. The lattice models are analyzed using a combination of exact diagonalization and density matrix renormalization group techniques. Low-lying energy spectra for different defect Hamiltonians as well as entanglement entropy of blocks located symmetrically around the defects are computed. The latter provides a convenient way to compute the g-function which characterizes various defects. Finally, the eigenvalues of the line operators in the “crossed channel” and fusion of different defect lines are also analyzed. The results are all in agreement with expectations from conformal field theory.

Improved Dielectric Response of Solids: Combining the Bethe-Salpeter Equation with the Random Phase Approximation.

The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals-even when excitonic effects are important. However, due to high computational costs it is only possible to include a few bands in the BSE Hamiltonian. As a consequence, the dielectric screening given by the real part of the dielectric function can be significantly underestimated by the BSE. Here, we show that universally accurate optical response functions can be obtained by combining a four-point BSE-like equation for the irreducible polarizability with a two-point Dyson equation that includes the higher-lying transitions within the random phase approximation. The new method is referred to as BSE+. It has a computational cost comparable to the BSE but a much faster convergence with respect to the size of the electron-hole basis. We use the method to calculate refractive indices and electron energy loss spectra for a test set of semiconductors and insulators. In all cases the BSE+ yields excellent agreement with experimental data across a wide frequency range and outperforms both the BSE and the random phase approximation.

Successful Freeze-Out of Strongly Interacting Dark Matter with Even-Numbered Interactions.

Strongly interacting massive particles π have been advocated as prominent dark matter candidates when they regulate their relic abundance through odd-numbered 3π→2π annihilation. We show that successful freeze-out may also be achieved through even-numbered interactions XX→ππ once bound states X among the particles of the low-energy spectrum exist. In addition, X-formation hosts the potential of also catalyzing odd-numbered 3π→2π annihilation processes, turning them into effective two-body processes πX→ππ. Bound states are often a natural consequence of strongly interacting theories. We calculate the dark matter freeze-out and comment on the cosmic viability and possible extensions. Candidate theories can encompass confining sectors without a mass gap, glueball dark matter, or ϕ^{3} and ϕ^{4} theories with strong Yukawa or self-interactions.

Evolution of High-energy Electron Distribution in Pulsar Wind Nebulae

In this paper, we analyze the spectral energy distributions of 17 powerful (with a spin-down luminosity greater than 1035 erg s−1) young (with an age less than 15,000 yr) pulsar wind nebulae (PWNe) using a simple time-independent one-zone emission model. Our aim is to investigate correlations between model parameters and the ages of the corresponding PWNe, thereby revealing the evolution of high-energy electron distributions within PWNe. Our findings are as follows: (1) The electron distributions in PWNe can be characterized by a double power-law with a super-exponential cutoff. (2) As PWNe evolve, the high-energy end of the electron distribution spectrum becomes harder with the index decreasing from approximately 3.5 to 2.5, while the low-energy end spectrum index remains constant near 1.5. (3) There is no apparent correlation between the break energy or cutoff energy and the age of PWNe. (4) The average magnetic field within PWNe decreases with age, leading to a positive correlation between the energy loss timescale of electrons at the break energy or the high-energy cutoff, and the age of the PWN. (5) The total electron energy within PWNe remains constant near 2 × 1048 erg, while the total magnetic energy decreases with age.

Shell-model study of 58Ni using quantum computing algorithm

This study presents a simulated quantum computing approach for the investigation into the shell-model energy levels of 58Ni through the application of the variational quantum eigensolver (VQE) method in combination with a problem-specific ansatz. The primary objective is to achieve a fully accurate low-lying energy spectrum of 58Ni. The chosen isotope, 58Ni is particularly interesting in nuclear physics through its role in astrophysical reactions while also being a simple but non-trivial nucleus for shell-model study, it being two particles outside a closed shell. Our ansatz, along with the VQE method are shown to be able to reproduce exact energy values for the ground state and first and second excited states. We compare a classical shell model code, the values obtained by diagonalization of the Hamiltonian after qubit mapping, and a noiseless simulated ansatz+VQE simulation. The exact agreement between classical and qubit-mapped diagonalization shows the correctness of our method, and the high accuracy of the simulation means that the ansatz is suitable to allow a full reconstruction of the full nuclear wave function.

Clinical boundary conditions for propagation-based X-ray phase contrast imaging: from bio-sample models targeting to clinical applications.

Typical propagation-based X-ray phase contrast imaging (PB-PCI) experiments using polyenergetic sources are tested in very ideal conditions: low-energy spectrum (mainly characteristic X-rays), small thickness and homogeneous materials considered weakly absorbing objects, large object-to-detector distance, long exposure times and non-clinical detector. Explore PB-PCI features using boundary conditions imposed by a low power polychromatic X-ray source (X-ray spectrum without characteristic X-rays), thick and heterogenous materials and a small area imaging detector with high low-detection radiation threshold, elements commonly found in a clinical scenario. A PB-PCI setup implemented using a microfocus X-ray source and a dental imaging detector was characterized in terms of different spectra and geometric parameters on the acquired images. Test phantoms containing fibers and homogeneous materials with close attenuation characteristics and animal bone and mixed soft tissues (bio-sample models) were analyzed. Contrast to Noise Ratio (CNR), system spatial resolution and Kerma values were obtained for all images. Phase contrast images showed CNR up to 15% higher than conventional contact images. Moreover, it is better seen when large magnifications (>3) and object-to-detector distances (>13 cm) were used. The influence of the spectrum was not appreciable due to the low efficiency of the detector (thin scintillator screen) at high energies. Despite the clinical boundary condition used in this work, regarding the X-ray spectrum, thick samples, and detection system, it was possible to acquire phase contrast images of biological samples.

Quantum features of low-energy photoluminescence of aluminum nitride films

Photoluminescence of aluminum nitride films at the below bandgap excitation has been studied. It has been found that low-energy (up to 2.02 eV) photoluminescence spectra of the AlN films contain a series of equidistant maxima, the intensities of which decrease with energy. Theoretical analysis has shown that the observed photoluminescence features may be caused by strong electron-phonon interaction (long-range interaction of electrons in the band gap with Al3+ ions in the lattice sites). This interaction presumably leads to appearance of quasi-particles in the band gap of AlN, which are a bound state of an electron with an ion in a crystal lattice site. Such quasi-particles have been called “elions”. The energy of an elion is quantized. An elion quantum is equal to the longitudinal optical phonon energy. The low-energy photoluminescence is based on the elion generation and subsequent annihilation mechanism.

Spin wave excitations in low dimensional systems with large magnetic anisotropy

The low-energy excitation spectrum of a two-dimensional ferromagnetic material is dominated by single-magnon excitations that show a gapless parabolic dispersion relation with the spin wave vector. This occurs as long as magnetic anisotropy and anisotropic exchange are negligible compared to isotropic exchange. However, to maintain magnetic order at finite temperatures in extended systems, it is necessary to have sizable anisotropy to open a gap in the spin wave excitation spectrum. We consider four real two-dimensional systems for which ferromagnetic order at finite temperature has been observed or predicted. Density functional theory calculations of the total energy differences for different spin configurations permit us to extract the relevant parameters and connect them with a spin Hamiltonian. The corresponding values of the Curie temperature are estimated using a simple model and found to be mostly determined by the value of the isotropic exchange. The exchange and anisotropy parameters are used in a toy model of finite-size periodic chains to study the low-energy excitation spectrum, including single-magnon and two-magnon excitations. At low energies, we find that single-magnon excitations appear in the spectrum together with two-magnon excitations. These excitations present a gap that grows particularly for large values of the magnetic anisotropy or anisotropic exchange, relative to the isotropic exchange.

Hybridization of an s-wave impurity with graphene lattice

Hybridization function is a quantity characterizing electron hoppings between an impurity and a host material in which the impurity resides, a full understandinging of it is crucial for studying correlation effects in various impurity problems. This work studies the hybridization function for the Anderson impurity model describing a single-orbital impurity on a honeycomb lattice simulating graphene and presents a calculation approach to obtain this function at low energy. Within this approach, the general form of the hybridization function in graphene is presented and analytical expressions of low-energy hybridization spectrum are obtained. The results quantitatively match numerical solutions for different impurity positions on the lattice. The effect of the low-energy hybridization spectrum and the capability to predict the correlated effects of the impurity problem are discussed thoroughly, suggesting that different types of pseudogap Kondo effect may occur at different impurity positions.

Superexchange Mechanism in Coupled Triangulenes Forming Spin-1 Chains.

We show that the origin of the antiferromagnetic coupling in spin-1 triangulene chains, which were recently synthesized and measured by Mishra et al. ( Nature 2021, 598, 287-292), originates from a superexchange mechanism. This process, mediated by intertriangulene states, opens the possibility to control parameters in the effective bilinear-biquadratic spin model. We start from the derivation of an effective tight-binding model for triangulene chains using a combination of tight-binding and Hartree-Fock methods fitted to hybrid density functional theory results. Next, correlation effects are investigated within the configuration interaction method. Our low-energy many-body spectrum for NTr = 2 and NTr = 4 triangulene chains agree well with the bilinear-biquadratic spin-1 chain antiferromagnetic model when indirect coupling processes and superexchange coupling between triangulene spins are taken into account.

Impact of Single-Melamine Tautomerization on the Excitation of Molecular Vibrations in Inelastic Electron Tunneling Spectroscopy.

Vibrational quanta of melamine and its tautomer are analyzed at the single-molecule level on Cu(100) with inelastic electron tunneling spectroscopy. The on-surface tautomerization gives rise to markedly different low-energy vibrational spectra of the isomers, as evidenced by a shift in mode energies and a variation in inelastic cross sections. Spatially resolved spectroscopy reveals the maximum signal strength on an orbital nodal plane, excluding resonant inelastic tunneling as the mechanism underlying the quantum excitations. Decreasing the probe-molecule separation down to the formation of a chemical bond between the melamine amino group and the Cu apex atom of the tip leads to a quenched vibrational spectrum with different excitation energies. Density functional and electron transport calculations reproduce the experimental findings and show that the shift in the quantum energies applies to internal molecular bending modes. The simulations moreover suggest that the bond formation represents an efficient manner of tautomerizing the molecule.

DFT aided comparative screening of mechanical, optoelectronic, and transport properties of double perovskites Cs2ScAuX6 (X = Cl, Br, and I) for green energy applications

A comprehensive comparative analysis has been performed to investigate the Cs2ScAuX6 (X = Cl, Br, and I) employing density functional theory. The WIEN2k code has been applied to optimize the structural arrangement of perovskites and calculate various aspects such as mechanical, optoelectronic, and transport characteristics. The results demonstrated that these perovskite compounds had both structural and chemical stability. The analyzed elastic characteristics of the Cs2ScAuX6 have shown that these compounds are mechanically stable, have anisotropy toughness, and provide durability against plastic deformation. The electronic characteristics are determined precisely and accurately using the Trans-Blaha-modified Becke-Johnson (TB-mBJ) potential. The compounds Cs2ScAuCl6, Cs2ScAuBr6, and Cs2ScAuI6 are semiconductors and have band gaps of 1.6, 1.5, and 1.05 eV, respectively, demonstrating an indirect nature. An investigation examines the optical characteristics within the energy range of 0–6 eV. The chosen materials reveal transparency in the lower energy spectrum of incoming photons and exhibit significant absorption and transmission of light. Therefore, it can be inferred that Cs2ScAuX6 materials possess optical properties that make them suitable for utilization in photovoltaic devices. Further, these materials elaborate substantial electrical conductivity, power factors, and figures of merit (ZT), making them efficient thermoelectric resources. At last, these results would be advantageous for experimental researchers and have also unveiled the substantial capability of these substances to be utilized in solar energy harvesting and thermoelectric devices.