Low-energy Excitations Research Articles

Mapping a dissipative quantum spin chain onto a generalized Coulomb gas

An XXZ spin chain at zero magnetization is subject to spatially correlated baths acting as dissipation. We show that the low-energy excitations of this model are described by a dissipative sine-Gordon field theory, i.e. a sine-Gordon action with an additional long-range interaction emerging from dissipation. The field theory is then exactly mapped onto a generalized Coulomb gas which, in addition to the usual integer charges, displays half-integer charges that originate from the dissipative baths. These new charges come in pairs linked by a charge independent logarithmic interaction. In the Coulomb gas picture, we identify a Berezinsky–Kosterlitz–Thouless-like phase transition corresponding to the binding of charges and derive the associated perturbative renormalization group equations. For superohmic baths, the transition is due to the binding of the integer charges, while for subohmic baths, it is due to the binding of the half-integer charges, thereby signaling a dissipation-induced transition.

A novel translationally invariant supersymmetric chain with inverse-square interactions: partition function, thermodynamics and criticality

Abstract We introduce a novel family of translationally invariant su ( m | n ) supersymmetric spin chains with long-range interaction not directly associated with a root system. We study the symmetries of this model, establishing in particular the existence of a boson–fermion duality characteristic of this type of system. Taking advantage of the relation of the new chains with an associated many-body supersymmetric spin dynamical model, we are able to compute their partition function in closed form for all values of m and n and for an arbitrary number of spins. When both m and n are even, we show that the partition function factorizes as the product of the partition functions of two supersymmetric Haldane–Shastry spin chains, which in turn leads to a simple expression for the thermodynamic free energy per spin in terms of the Perron eigenvalue of a suitable transfer matrix. We use this expression to study the thermodynamics of a large class of these chains, showing in particular that the specific heat presents a single Schottky peak at approximately the same temperature as a suitable k-level model. We also analyze the critical behavior of the new chains, and in particular, the ground-state degeneracy and the existence of low-energy excitations with a linear energy–momentum dispersion relation. In this way, we show that the only possible critical chains are those with m = 0 , 1 , 2 . In addition, using the explicit formula for the partition function we are able to establish the criticality of the su ( 0 | n ) and su ( 2 | n ) chains with even n, and to evaluate the central charge of their associated conformal field theory.

Improving Optoelectronic Properties of Acceptor–Donor–Acceptor‐Type Non‐Fullerene Acceptors Containing Extended Fused Ring Donor Units for Efficient Organic Semiconductors

Developing efficient small molecule‐based non‐fullerene acceptors (NFAs) has gained huge attention in fabricating high‐efficiency and stable organic solar cells (OSCs). Herein, we designed and characterized eight new NFAs for OSCs. To investigate the potential of these newly designed NFAs series (IBH1–IBH8) for OSCs, various advanced quantum chemical simulation approaches are used and compared with the synthetic reference molecule IBH–R. Due to the extended donor cores, the IBH1–IBH8 molecules possess strong intramolecular and intermolecular interactions, which helps improve the thin‐film surface crystallinity. Moreover, the designed IBH1–IBH8 molecules present improved UV–visible absorption, narrower bandgaps, lower excitation, and binding energies, and improved photovoltaic characteristics. Furthermore, the impact on the intrinsic properties such as transition density matrix, density of state, electrostatic potential, distribution of frontier molecular orbitals, and reorganizational energies of holes and electrons are estimated. Additionally, the charge‐transfer phenomenon by establishing a donor:acceptor blend (PTB7–Th:IBH4) is analyzed, their geometric analyses are studied, and a good charge‐shifting process is found at the donor:acceptor interface. With these results, we demonstrated the enhancements in the optoelectronic and photovoltaic characteristics of OSCs by performing a simple end‐capped modulation. Hence, these molecules are recommended for the development of efficient and cost‐effective OSCs.

Rare-Earth Chalcogenides: An Inspiring Playground For Exploring Frustrated Magnetism

Abstract The rare-earth chalcogenide $ARECh_{2}$ family ($A =$ alkali metal or monovalent ions, $RE =$ rare earth, $Ch =$ chalcogen) has emerged as a paradigmatic platform for studying frustrated magnetism on a triangular lattice. The family members exhibit a variety of ground states, from quantum spin liquid to exotic ordered phases, providing fascinating insight into quantum magnetism. Their simple crystal structure and chemical tunability enable systematic exploration of competing interactions in quantum magnets. Recent neutron scattering and thermodynamic studies have revealed rich phase diagrams and unusual excitations, refining theoretical models of frustrated systems. This review provides a succinct introduction to $ARECh_{2}$ research. It summarizes key findings on crystal structures, single-ion physics, magnetic Hamiltonians, ground states, and low-energy excitations. By highlighting current developments and open questions, we aim to catalyze further exploration and deeper physical understanding on this frontier of quantum magnetism.

Terahertz Crystal-Field Transitions and Quasi Ferromagnetic Magnon Excitations in a Noncollinear Magnet for Hybrid Spin-Wave Computation.

The complexity of interactions between the crystal-field and unusual noncollinear spin arrangement in nontrivial magnets demands novel tools to unravel the mystery underneath. In this work, we study such interaction dynamics of crystal-field excitations (CFE) and low-energy magnetic excitations in orthochromite TmCrO3 with controls of temperature and magnetic field using high-resolution magneto-terahertz (THz) time-domain spectroscopy. The THz energy spectrum spanning 0.5-10 meV possesses a low-frequency spin-excitation (magnon) mode and a multitude of CFE modes at 10 K, all of which uniquely embody a range of phenomena. For the magnon mode, a temperature dependence of peak frequency is induced by magnetic interactions between Tm and Cr subsystems. While a change from blue to red shift of peak frequency of this mode marks the magnetization reversal transition, the spin-reorientation temperature and change of magnetic anisotropy are depicted by different features of field and temperature dependent peak frequency dynamics. The modes corresponding to CFE are robust and laden with a multitude of submodes, which are attributes of nontrivial interactions across different transitions. These modes are suppressed only upon substitution of Tb3+ at the Tm3+ site, which suggests a dominant role of single-ion anisotropy in controlling entire THz excitation spectra. Overall, this remarkable range of phenomena seen through the unique lens of all-optical THz tools provides deeper insights into the origin of magnetic phases in systems with complex interactions between rare-earth and transition metal ions and provides a multitude of novel combinations of closely spaced modes for emerging hybrid spin-wave computation.

Lifting of Gap Nodes by Disorder in Tetragonal FeSe_{1-x}S_{x} Superconductors.

The observation of time-reversal symmetry breaking and large residual density of states in tetragonal FeSe_{1-x}S_{x} suggests a novel type of ultranodal superconducting state with Bogoliubov Fermi surfaces (BFSs). Although such BFSs in centrosymmetric superconductors are expected to be topologically protected, the impurity effect of this exotic superconducting state remains elusive experimentally. Here, we investigate the impact of controlled defects introduced by electron irradiation on the superconducting state of tetragonal FeSe_{1-x}S_{x} (0.18≤x≤0.25). The temperature dependence of magnetic penetration depth is initially consistent with a model with BFSs in the pristine sample. After irradiation, we observe a nonmonotonic evolution of low-energy excitations with impurity concentrations. This nonmonotonic change indicates a transition from nodal to nodeless, culminating in gapless with Andreev bound states, reminiscent of the nodal s_{±} case. This points to the accidental nature of the possible BFSs in tetragonal FeSe_{1-x}S_{x}, which are susceptible to disruption by the disorder.

Beyond Spin Models in Orbitally Degenerate Open-Shell Nanographenes.

The study of open-shell nanographenes has relied on a paradigm where spins are the only low-energy degrees of freedom. Here we show that some nanographenes can host low-energy excitations that include strongly coupled spin and orbital degrees of freedom. The key ingredient is the existence of orbital degeneracy, as a consequence of leaving the benzenoid/half-filling scenario. We analyze the case of nitrogen-doped triangulenes, using both density-functional theory and Hubbard model multiconfigurational and random-phase approximation calculations. We find a rich interplay between orbital and spin degrees of freedom that confirms the need to go beyond the spin-only paradigm, opening a new avenue in this field of research.

The puzzle of suppression of nuclear level density in N ≈ Z Zn isotopes compared to N > Z

A systematic investigation of isospin dependence of nuclear level density (NLD) is performed for the Zn isotopes. Experimental level densities of 67Zn and 61Zn have been determined by analyzing the spectra of evaporated neutrons emitted from the excited 68Zn and 62Zn nuclei populated via 4He + 64Ni and 4He + 58Ni reactions, respectively. At the low excitation energies, the neutron spectra are predominantly contributed by the first-chance decay, leading to 67Zn and 61Zn as daughters for the two cases. A comparison of the present experimental data along with previously measured NLDs of 66Zn, 64Zn, and 60Zn is performed with state-of-the-art microscopic calculations. While the experimental NLDs of stable isotopes (i.e., 67Zn, 66Zn, and 64Zn) align excellently with theoretical predictions, a compelling contrast emerges for the unstable isotopes 61Zn and 60Zn, exhibiting NLDs an order of magnitude lower than predicted. The possible origins of the observed suppression of NLDs for the N ≈ Z isotopes are discussed. A significant reduction of level density for nuclei situated away from the stability line could have critical implications for the calculation of astrophysical reaction rates pertinent to heavy-element nucleosynthesis.

Singlet Polaron Theory of Low-Energy Optical Excitations in NiPS_{3}.

We develop a theory that explains the low-energy optical excitations near 1.5eV observed by optical experiments in NiPS_{3}. Using abinitio methods, we construct a two-band Hubbard model for two effective Ni orbitals. The dominant effective hopping corresponds to third-nearest neighbors. This model exhibits triplet-singlet excitations of energy near 2 times the Hund exchange. We derive an effective model for the movement of two singlets in an antiferromagnetic background, that we solve using a generalized self-consistent Born approximation, disentangling the nature of these novel excitations, which move coherently as "singlet polarons".

Pyrazine-Based Aromatic Dyes as Novel Photosensitizers with Improved Conduction Band and Photovoltaic Features: DFT Insights for Efficient Dye-Sensitized Solar Cells

Dye-sensitized solar cells (DSSCs) have garnered significant attention due to their exceptional ability to convert solar energy into electricity at a relatively low cost. Novel organic photosensitizers (FZB1-FZB9) from the pyrazine-based aromatic dye (E)-3-(5-(2,3-bis(40-(diphenylamino)-[1,10-biphenyl]-4-yl)-7 (trifluoromethyl)quinoxalin-5-yl)thiophen-2-yl)-2-cyanoacrylic acid (TPPF) have been quantum chemically modeled for their application in dye-sensitized nanocrystalline TiO2 solar cells (DSSCs). The electrochemical and photovoltaic features of modeled dyes are investigated by performing DFT insights, i.e. FMOs, absorption maxima, DOS, TDM, NBO, exciton and binding energy, radiative lifetime analysis (ꚍ), electron-injection (Δ G inject ) and regeneration analysis ( Δ G dye regen )@TiO2. FMO analysis confirmed the better electron injection as HOMO of designed dyes was found to be more positive than redox potential I/I3 (-4.8 eV), and the LUMO appeared more negative than the conduction band of TiO2 (-4.0 eV). The modeled photosensitizers exhibited red shift λmax from 338-494 nm with a lower energy gap from 5.62 eV in FZB (R) to 5.17 eV in FZB9. Bridging modification reduces the exciton and binding energy for designed dye FZB9 and FZB7 compared to reference FZB. The designed dyes appeared with a lower radiative lifetime of up to 1.32 than the reference dye of 1.63, better light harvesting efficiency (LHE), and the highest NBO charge on bridges of designed photosensitizers for enhanced light emitting efficiency. The investigated dyes exhibited more negative values for electron injection, i.e. −0.003 and the highest values of dye regeneration ( Δ G regedye regen ) up to 11.717, which unveils innovative and effective injection of electrons toward semiconductor TiO2. Among all dyes, FZB8 proved best with the novel bridging modification that enables quick charge transfer as exhibited the lowest gap (5.17 eV), lowest excitation energy, better LHE, highest charge on LUMO and more negative electron injection (Δ G inject ) . The outcomes of this computational study confirmed that this research established a new benchmark for achieving novel and efficient photosensitizers, thus recommending them for future DSSC applications.

Magnetic Excitations in Ferromagnetically Coupled Spin-1 Nanographenes.

In the pursuit of high-spin building blocks for the formation of covalently bonded 1D or 2D materials with controlled magnetic interactions, -electron magnetism offers an ideal framework to engineer ferromagnetic interactions between nanographenes. As a first step in this direction, we explore the spin properties of ferromagnetically coupled triangulenes-triangular nanographenes with spin . By combining in-solution synthesis of rationally designed molecular precursors with on-surface synthesis, we successfully achieve covalently bonded triangulene dimers and trimers on Au(111). Starting with the triangulene dimer, we meticulously characterize its low-energy magnetic excitations using inelastic electron tunneling spectroscopy (IETS). IETS reveals conductance steps corresponding to a quintet-to-triplet excitation, and a zero-bias peak resulting from higher-order spin-spin scattering of the five-fold degenerate ferromagnetic ground state. The Heisenberg model captures the key parameters of inter-triangulene ferromagnetic exchange, and its successful extension to the larger system validates the model's accuracy. We anticipate that incorporating ferromagnetically coupled building blocks into the repertoire of magnetic nanographenes will unlock new possibilities for designing carbon nanomaterials with complex magnetic ground states.

Single-shot LIBS: A rapid method for in situ and precise nutritional evaluation of hydroponic lettuce

Hydroponic farming has emerged as a promising method that can enable year around crop production, particularly in regions with non-arable land. Ensuring precise control over nutrient levels and growing conditions is imperative for optimizing crop quality and nutritional value. However, the existing state-of-the-art nutrient assessment methods demand tedious sample preparation and often prove to be either destructive or offline, lacking in options for in situ monitoring. Previous approaches to nutritional evaluation using laser-induced breakdown spectroscopy (LIBS) utilized multiple laser shots or labor-intensive sample preparation to achieve enhanced sensitivity. In this context, we propose a single-shot LIBS system with a custom-made optical collection unit coupled to spectrograph to improve sensitivity and reduce sample damage by employing low excitation energy levels (~ 1.5 mJ). This study demonstrates in situ nutrient monitoring of hydroponically grown lettuce leaves and roots using single-shot LIBS analysis, paving the way for enhanced crop cultivation practices and improved agricultural productivity. Additionally, we discuss energy optimization strategies aimed at improving sensitivity and achieving a high signal-to-background ratio, which are essential for effective and safe nutrient monitoring and analysis in hydroponic farming systems. The results and analysis reveal that highly reproducible and sensitive LIBS spectra can be obtained directly from lettuce plants without any prior sample preparation.Graphical

Stabilization of U 5f2 configuration in UTe2 through U 6d dimers in the presence of Te2 chains

We investigate the topological superconductor candidate UTe2 using high-resolution valence-band resonant inelastic x-ray scattering at the U M4,5 edges. We observe atomiclike low-energy excitations that support the correlated nature of this unconventional superconductor. These excitations originate from the U 5f2 configuration, which is unexpected since the short Te2-Te2 distances exclude Te2 being 2−. By utilizing the photoionization cross-section dependence of the photoemission spectra in combination with band structure calculations, we infer that the stabilization of the U 5f2 configuration is due to the U 6d bonding states in the U dimers acting as a charge reservoir. Our results emphasize that the description of the physical properties should commence with a 5f2 ansatz. Published by the American Physical Society 2024

Bundled matrix product states represent low-energy excitations faithfully

Abstract We consider a set of density matrices. All of which are written in the same orbital basis, but the orbital basis size is less than the total Hilbert space size. We ask how each density matrix is related to each of the others by establishing a norm between density matrices based on the truncation error in a partial trace for a small set of orbitals. We find that states with large energy differences must have large differences in their density matrices. Small energy differences are divided into two groups, one where two density matrices have small differences and another where they are very different, as is the case of symmetry. We extend these ideas to a bundle of matrix product states and show that bond dimension of the wavefunction ansatz for two states with large energy differences are larger. Meanwhile, low energy differences can have nearly the same bond dimensions for similar states.

From Fractional Quantum Anomalous Hall Smectics to Polar Smectic Metals: Nontrivial Interplay Between Electronic Liquid Crystal Order and Topological Order in Correlated Topological Flat Bands.

Symmetry-breaking orders can not only compete with each other, but also be interwined, and the interwined topological and symmetry-breaking orders make the situation more intriguing. This work examines the archetypal correlated flat band model on a checkerboard lattice at filling ν = 2/3 and we find the unique interplay between smectic charge order and topological order gives rise to two novel quantum states. As the interaction strength increases, the system first transitions from a Fermi liquid into FQAH smectic (FQAHS) state, where FQAH topological order coexists cooperatively with smectic charge order with enlarged ground-state degeneracy and interestingly, the Hall conductivity is σxy = ν = 2/3, different from the band-folding or doping scenarios. Further increasing the interaction strength, the system undergoes another quantum phase transition and evolves into a polar smectic metal (PSM) state. This emergent PSM is an anisotropic non-Fermi liquid, whose interstripe tunneling is irrelevant while it is metallic inside each stripe. Different from the FQAHS and conventional smectic orders, this PSM spontaneously breaks the two-fold rotational symmetry, resulting in a nonzero electric dipole moment and ferroelectric order. In addition to the exotic ground states, large-scale numerical simulations are also used to study low-energy excitations and thermodynamic characteristics. We find the onset temperature of the incompressible FQAHS state, which also coincides with the onset of non-polar smectic order, is dictated by the magneto-roton modes. Above this onset temperature, the PSM state exists at intermediate-temperature regime. Although the T = 0 quantum phase transition between PSM and FQAHS is first order, the thermal FQAHS-PSM transition could be continuous. We expect the features of the exotic states and thermal phase transitions could be accessed in future experiments.

On-Surface Synthesis of Triaza[5]triangulene through Cyclodehydrogenation and its Magnetism.

Triangulenes as neutral radicals are becoming promising candidates for future applications such as spintronics and quantum technologies. To extend the potential of the advanced materials, it is of importance to control their electronic and magnetic properties by multiple graphitic nitrogen doping. Here, we synthesize triaza[5]triangulene on Au(111) by cyclodehydrogenation, and its derivatives by cleaving C-N bonds. Bond-resolved scanning tunneling microscopy and scanning tunneling spectroscopy provided detailed structural information and evidence for open-shell singlet ground state. The antiferromagnetic arrangement of the spins in positively doped triaza[5]triangulene was further confirmed by density function theory calculations. The key aspect of triangulenes with multiple graphitic nitrogen is the extra pz electrons composing the π orbitals, favoring charge transfer to the substrate and changing their low-energy excitations. Our findings pave the way for the exploration of exotic low-dimensional quantum phases of matter in heteroatom doped organic systems.

Optical Conductivity and Photo-Induced Polaronic Formation in Co2MnGa Topological Semimetal.

Topological materials occupy an important place in the quantum materials family due to their peculiar low-energy electrodynamics, hosting emergent magneto-electrical, and nonlinear optical responses. This manuscript reports on the optical responses for the magnetic topological nodal semimetal Co2MnGa, studied in a thin film geometry at various thicknesses. The thickness-dependent optical conductivity is investigated, observing a substantial dependence of the electronic band structure on thickness. Additionally, details on the ultrafast response of the low energy excitations in the terahertz frequency are reported by employing optical pump-terahertz probe (OPTP) spectroscopy. In particular, the photocarrier dynamics of Co2MnGa thin films is studied at varying pump fluence, pump wavelength, and film thickness, observing a negative THz photoconductivity which is assigned to a dynamical formation of large polarons in thematerial.

Helical Luttinger Liquid on a Space-Time Lattice.

The Luttinger model is a paradigm for the breakdown due to interactions of the Fermi liquid description of one-dimensional massless Dirac fermions. Attempts to discretize the model on a one-dimensional lattice have failed to reproduce the established bosonization results because of the fermion-doubling obstruction: a local and symmetry-preserving discretization of the Hamiltonian introduces a spurious second species of low-energy excitations, while a nonlocal discretization opens a single-particle gap at the Dirac point. Here, we show how to work around this obstruction by discretizing both space and time to obtain a local Lagrangian for a helical Luttinger liquid with Hubbard interaction. The approach enables quantum MonteCarlo simulations that preserve the topological protection of an unpaired Dirac cone.

DFT and molecular docking studies of 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius (Smith, Bruce)

This work isolated 10-hydroxylstrictosamide from methanol leaves extract of Sarcocephallus latifolius and structurally elucidated with the aid of 1 and 2D-NMR, FTIR and ESI-MS techniques. The antioxidant potential of the compound against various radicals was investigated and substantiated through molecular docking study, quantum chemical predictions and DFT optimizations. Furthermore, the antioxidant mechanism was confirmed by vibrational analysis and frontier orbital calculations. The molecular docking studies of the isolated compound was compared with the standard antioxidants (BHT and DTT ligands) against the peroxiredoxin (prxs)-5 receptor, and the result revealed the high binding mode of 10-hydroxylstrictosamide. The results of theoretical data validated the experimental results. Calculated HOMO/LUMO gaps show low excitation energy for 10-hydroxystrictosamide and justified its excellent antioxidant potential. The results of the molecular docking study provided valuable insights to rationalize the action and predict the binding modes of 10-hydroxystrictosamide.

Weyl nodes in Ce3Bi4Pd3 revealed by dynamical mean-field theory

Experimental studies have found unusual transport properties in Ce3Bi4Pd3 which are potentially a consequence of the interplay between band-structure topology and electronic correlations. Based on these measurements, the existence of Weyl points in strongly renormalized, flat quasiparticle bands has been postulated. However, so far there has been neither a direct spectroscopic observation of these nor a calculation from first principles that would confirm their existence close to the Fermi energy. Here we present density functional theory and dynamical mean-field theory calculations and study the low-energy excitations and their topological properties. We find that the Kondo effect promotes two out of the six angular momentum J=5/2 states, with the other four pushed to higher energies. Further, we find Weyl nodes close to the Fermi energy as previously suggested for explaining the observed giant spontaneous Hall effect in Ce3Bi4Pd3 as well as nodal lines. Published by the American Physical Society 2024