Symmetry Of States Research Articles

Search for Pauli Exclusion Principle violations with Gator at LNGS

The Pauli Exclusion Principle (PEP) appears from fundamental symmetries in quantum field theories, but its physical origin is still to be understood. High-precision experimental searches for small PEP violations permit testing key assumptions of the Standard Model with high sensitivity. We report on a dedicated measurement with Gator, a low-background, high-purity germanium detector operated at the Laboratori Nazionali del Gran Sasso, aimed at testing PEP-violating atomic transitions in lead. The experimental technique, relying on forming a new symmetry state by introducing electrons into the pre-existing electron system through a direct current, satisfies the conditions of the Messiah-Greenberg superselection rule. No PEP violation has been observed, and an upper limit on the PEP violation probability of β2/2<4.8·10-29\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\beta ^2/2 < 4.8 \\cdot 10^{-29}$$\\end{document} (90% CL) is set. This improves the previous constraint from a comparable measurement by more than one order of magnitude.

Confinement in the Transverse Field Ising Model on the Heavy Hex Lattice.

Inspired by a recent quantum computing experiment [Y. Kim etal., Nature (London), 618, 500-5 (2023)NATUAS0028-083610.1038/s41586-023-06096-3], we study the emergence of confinement in the transverse field Ising model on a decorated hexagonal lattice. Using an infinite tensor network state optimized with belief propagation we show how a quench from a broken symmetry state leads to striking nonthermal behavior underpinned by persistent oscillations and saturation of the entanglement entropy. We explain this phenomenon by constructing a minimal model based on the confinement of elementary excitations. Our model is in excellent agreement with our numerical results. For quenches to larger values of the transverse field and/or from nonsymmetry broken states, our numerical results display the expected signatures of thermalization: a linear growth of entanglement entropy in time, propagation of correlations, and the saturation of observables to their thermal averages. These results provide a physical explanation for the unexpected classical simulability of the quantum dynamics.

Quantum Computational Complexity and Symmetry

Testing the symmetries of quantum states and channels provides a way to assess their usefulness for different physical, computational, and communication tasks. Here, we establish several complexity-theoretic results that classify the difficulty of symmetry-testing problems involving a unitary representation of a group and a state or a channel that is being tested. In particular, we prove that various such symmetry-testing problems are complete for BQP (bounded-error quantum polynomial time), QMA (quantum Merlin-Arthur), QSZK (quantum statistical zero-knowledge), QIP(2) (two-message quantum interactive proofs), QIP_EB(2) (two-message quantum interactive proofs restricted to entanglement-breaking provers), and QIP (quantum interactive proofs), thus spanning the prominent classes of the quantum interactive proof hierarchy and forging a non-trivial connection between symmetry and quantum computational complexity. Finally, we prove the inclusion of two Hamiltonian symmetry-testing problems in QMA and QAM, while leaving it as an intriguing open question to determine whether these problems are complete for these classes.

Infrared optoelectronics in twisted black phosphorus

Electrons and holes, fundamental charge carriers in semiconductors, dominate optical transitions and detection processes. Twisted van der Waals (vdW) heterostructures offer an effective approach to manipulate radiation, separation, and collection processes of electron-hole pairs by creating an atomically sharp interface. Here, we demonstrate that twisted interfaces in vdW layered black phosphorus (BP), an infrared semiconductor with highly anisotropic crystalline structure and properties, can significantly alter both recombination and separation processes of electron-hole pairs. On the one hand, the twisted interface breaks the symmetry of optical transition states resulting in infrared light emission of originally symmetry-forbidden optical states along the zigzag direction. On the other hand, spontaneous electronic polarization/bulk photovoltaic effect is generated at the twisted interface enabling effective separation of electron-hole pairs without external voltage bias. This is supported by first-principles calculations and repeated experiments at various twisted angles from 0 to 90°. Importantly, these phenomena can be observed in twisted heterostructures with thickness beyond two-dimensional. Our results suggest that the engineering of vdW twisted interfaces is an effective strategy for manipulating the optoelectronic properties of materials and constructing functional devices.

Spinon Pairing Induced by Chiral In-Plane Exchange and the Stabilization of Odd-Spin Chern Number Spin Liquid in Twisted MoTe_{2}.

The unusual structure and symmetry of low-energy states in twisted transition metal dichalcogenides leads to large in-plane spin-exchange interactions between spin-valley locked holes. We demonstrate that this exchange interaction can stabilize a gapped spin-liquid phase with a quantized spin-Chern number of 3 when the twist angle is sufficiently small and the system lies in a Mott insulating phase. The gapped spin liquid may be understood as arising from spinon pairing in the DIII Altland-Zirnbauer symmetry class. Applying an out-of-plane electric field or increasing the twist angle is shown to drive a transition, respectively, to an anomalous Hall insulator or an in-plane antiferromagnet. Recent experiments indicate that a spin-Chern number 3 phase occurs in twisted MoTe_{2} at small twist angles with a transition to a quantum anomalous Hall phase as the twist angle is increased above a critical value of about 2.5° in the absence of an applied electric field.

Band Structure Engineering in 2D Metal-Organic Frameworks.

The design of 2D metal-organic frameworks (2D MOFs) takes advantage of the combination of the diverse electronic properties of simple organic ligands with different transition metal (TM) centers. The strong directional nature of the coordinative bonds is the basis for the structural stability and the periodic arrangement of the TM cores in these architectures. Here, direct and clear evidence that 2D MOFs exhibit intriguing energy-dispersive electronic bands with a hybrid character and distinct magnetic properties in the metal cores, resulting from the interactions between the TM electronic levels and the organic ligand π-molecular orbitals, is reported. Importantly, a method to effectively tune both the electronic structure of 2D MOFs and the magnetic properties of the metal cores by exploiting the electronic structure of distinct TMs is presented. Consequently, the ionization potential characteristic of selected TMs, particularly the relative energy position and symmetry of the 3d states, can be used to strategically engineer bands within specific metal-organic frameworks. These findings not only provide a rationale for band structure engineering in 2D MOFs but also offer promising opportunities for advanced material design.

Symmetry-Broken Electronic State of CsPbBr3 Cubic Perovskite Nanocrystals.

The development of densely packed, self-assembled perovskite nanocrystals (PeNCs) with a favorable transition dipole moment (TDM) orientation is crucial for their application in solution-processable electronic devices. In this study, we fabricated anisotropic CsPbBr3 PeNCs with a symmetry-broken electronic state on quartz substrates modified by 3-aminopropyltrimethoxysilane (APS). Densely packed and self-assembled monolayers of cubic PeNCs were formed on the substrates by using a dip coating technique. The angle-dependent absorption and photoluminescence (PL) spectra confirmed that the PeNC monolayer on the APS-treated substrate exhibited anisotropic electronic states in the in-plane and out-of-plane directions of the substrate. In contrast, when the quartz substrate was modified with the long alkyl silane coupling agent, octadecyltrimethoxysilane, the absorption and PL spectra exhibited no angular dependence, indicating the absence of anisotropy. Experimental and simulated results confirmed the presence of vertical TDMs in the densely packed PeNCs on the APS-treated substrate, which could be attributed to the effect of the amino groups of the APS on the facet of the cubic PeNCs facing the quartz substrate. Hence, surface chemical modifications of the substrate can aid in the precise control of the symmetry of the electronic states and TDM orientation in cubic PeNCs. These findings can promote the development of densely packed, high-coverage PeNC films with a controllable TDM orientation for applications in electronic devices such as solar cells, sensors, and light-emitting diodes.

Coexisting Charge Density Waves in Twisted Bilayer NbSe2.

Twisted bilayers of 2D materials have emerged as a tunable platform for studying broken symmetry phases. While most interest has been focused toward emergent states in systems whose constituent monolayers do not feature broken symmetry states, assembling monolayers that exhibit ordered states into twisted bilayers can also give rise to interesting phenomena. Here, we use first-principles density-functional theory calculations to study the atomic structure of twisted bilayer NbSe2 whose constituent monolayers feature a charge density wave. We find that different charge density wave states coexist in the ground state of the twisted bilayer: monolayer-like 3 × 3 triangular and hexagonal charge density waves are observed in low-energy stacking regions, while stripe charge density waves are found in the domain walls surrounding the low-energy stacking regions. These predictions, which can be tested by scanning tunneling microscopy experiments, highlight the potential to create complex charge density wave ground states in twisted bilayer systems.

Antiferromagnetism, superparamagnetism, and effects of A-cation distribution on magnetic properties of LaSrFeO[formula omitted] Ruddlesden–Popper oxides: A combined experimental and theoretical study

Understanding the structure–property relationship in complex magnetic oxides is crucial for developing new magnetic materials. In this study, we synthesized LaSrFeO4 Ruddlesden–Popper oxide using spray-pyrolysis method. Electron paramagnetic resonance (EPR) spectra revealed two Fe-associated lines: a broad line indicating short-range antiferromagnetic (AFM) order, disappearing at 375 K, and a narrow line due to the presence of superparamagnetic phase. The magnetic moment from the linewidth’s temperature dependence was 10−19 A m2. EPR intensity analysis estimated the superparamagnetic to antiferromagnetic phase ratio at 0.014 ± 0.004.Using density-functional theory with Agapito–Curtarolo–Buongiorno–Nardelli (ACBN0) pseudo-hybrid functional including self-consistent Hubbard U correction, we calculated the density of states for two La/Sr atomic distributions. The calculations show that a uniform La/Sr distribution perturbs 2D symmetry of Fe 3d states, which can contribute to the observed lowering of the critical exponent β for the magnetically ordered phase. These results highlight the impact of La/Sr distribution on LaSrFeO4’s properties.

Fractal Biology — Evolution from Molecular to Cognitive, and Psychological Dimensions

Biological and artificial intelligence (BI and AI) share the fundamental principles of space-time information processing based on symmetry transformation. Therefore, cognitive-science-inspired AI represents a promising area of exploration. A convincing example are the fractal structure of human languages and protein assembly. Biological processes’ temporal and spatial plasticity links them to basic laws of physics. Continuous advances in fundamental physical theories allow understanding of all aspects of space-time symmetry (STS) natively intertwined with the principle of relativity and causality. Spatial aspects of symmetry represented by three sub-domains such as chirality, fractality, and topology, are widely studied in biology. The role of chirality in biology has been analyzed in several recent reviews. However, the fractals and topological states of biological structures is a relatively new and fast-developing branch of science. Here, we trace publications exploring the role of fractal symmetry in all hierarchical states of biological organization, including at the molecular, cellular, morphological, physiological, perceptual, cognitive, and psychological levels. The coverage of the above-listed areas in current studies is sharply unequal and unsystematic. A broad view of biological fractality opens a unique opportunity to discriminate between a healthy state and a wide range of disease conditions. Psychiatric, neurological, and immune disorders are associated with aberrant molecular assembly and morphological changes in neural circuits, suggesting that the chain of chirality/fractality transfer through all levels of physiological organization deserves persistent attention.

A unique approach to address avoided crossings in the charge stabilization curve for LUMO identification.

In quantum chemistry, Lowest Unoccupied Molecular Orbital (LUMO) is important for studying various chemical processes, including photochemical reactions, electron attached states, and electron excites states. Recently, an effective method has been introduced that involves the use of the Parametric Equation of Motion (PEM) in conjunction with the nuclear charge stabilization method for precise identification of true LUMO. However, the inclusion of extra diffuse functions in the basis set, which is necessary for describing electron-attached and electron-excited states, can cause issues due to the presence of the same symmetry states, leading to avoided crossing. Identifying the true LUMO among these avoided crossings is challenging due to the mixing of states and the exchange of their orbital character. This article introduces a modification of the PEM to identify the true LUMO by preventing the stabilization of specific states involved in avoided crossings. The present method is highly effective and requires minimal computational cost.

An energy-modified quantum defect method for the analysis of Rydberg spectra: Application to 2-butyne.

The high resolution Rydberg absorption spectrum of 2-butyne C4H6 recorded previously at the SOLEIL synchrotron facility has been interpreted using multichannel quantum defect theory (MQDT). The calculations are based on the continuum scattering calculations of Xu et al., J. Chem. Phys. 136, 154303 (2012) and of Jacovella et al., J. Phys. Chem. A 119, 12339 (2015) pertaining to the dipole-allowed excited state symmetries in absorption from the ground state. In contrast to the traditional approach of calculating low-lying electronic states first and then attempting to extend the calculations to ever higher energy, here the analysis proceeds through the extension of these detailed calculations of the electronic continuum scattering down into the discrete region of the spectrum. The continuum reaction matrices and dipole transition moments are adapted to the discrete Rydberg region via the use of an energy-modified formulation of MQDT theory and associated energy dependences of the quantum defects. The analysis reproduces more than 40 Rydberg states from n ≈ 10 down to the 3d and 4s levels with an rms error of better than 20 cm-1. These belong to five Rydberg series with three different molecular symmetries. While the approach predicts many additional series, most of these are calculated and observed to carry only little oscillator strength. The analysis shows that the Rydberg spectrum is dominated by the excitation of an e″ symmetry electron of fδ and gπ type, in line with what previous studies of the above-threshold shape resonance of 2-butyne have shown. The present study is intended to serve as an example showing how first principles continuum calculations may be useful for the interpretation of highly bound discrete states in a range that poses problems for the standard abinitio techniques. The quantitative treatment of the dipole absorption cross sections is deferred to a future paper.

Photoionization of aziridine: Nonadiabatic dynamics of the first six low-lying electronic states of the aziridine radical cation.

In this article, the theoretical photoionization spectroscopy of the aziridine (C2H5N) molecule is investigated. To start with, we have optimized the geometry of this molecule at the neutral electronic ground state at the density functional theory/augmented correlation-consistent polarized valence triple zeta level of theory using the G09 program. The electronic structure calculations were restricted to the first six low-lying electronic states in order to account for the experimental photoelectron spectrum of the C2H5N molecule. The first six low-lying electronic states (X̃2A', Ã2A', B̃2A″, C̃2A″, D̃2A', and Ẽ2A') of the potential energy surfaces (PESs) are calculated by both equation of motion-ionization potential-coupled cluster singles and doubles and multi-configuration quasi-degenerate perturbation theory abinitio quantum chemistry methods along the dimensionless normal displacement coordinates in which multiple conical intersections were established among the considered electronic states. A (6 × 6) model vibronic Hamiltonian is constructed on a diabatic electronic basis, using the symmetry selection rules and Taylor series expansion. The Cs symmetry point group of the aziridine molecule leads to electronic states symmetry of either A' or A″, and these states are close in energy, due to which the same symmetry electronic states avoid each other. To get a smooth diabatic PES, a fourfold diabatization scheme is used, which is implemented in the General Atomic and Molecular Electronic Structure Systems suite of programs. All the parameters used in the diabatic vibronic coupling model Hamiltonian are calculated in terms of the normal modes of vibrational coordinates. Finally, the vibronic model Hamiltonian constructed for the coupled six electronic states is used to solve both time-independent and time-dependent Schrödinger equations using the multi-configuration time-dependent Hartree program module to obtain the dynamical observables. The theoretical vibronic band structure is found to be in good accord with the available experimental results.

Advancing Our Understanding of the Excited States of the Tantalum Anion.

Our study provides a comprehensive theoretical examination of the energy levels associated with the neutral tantalum atom and its ions in various charge states (Ta, Ta+, and Ta-), employing the multiconfiguration Dirac-Hartree-Fock (MCDHF) method, and relativistic infinite order two-component (IOTC) method with multiconfiguration complete active space self-consistent field (CASSCF) followed by the second-order single-state multireference perturbation (CASPT2) methods. The effect of spin-orbit (SO) coupling is introduced via the restricted active space state interaction (RASSI) method, utilizing atomic mean field SO integrals (AMFI). Through IOTC CASSCF/CASPT2 RASSI calculations, we determined the electron affinity (EA) of the tantalum atom to be 0.321 eV, which stands among the most accurate theoretical values achieved to date. This result closely aligns with the experimental measurement of 0.329 eV. Our investigation highlights potential discrepancies between the predicted symmetry of the excited states of the tantalum anion and experimental observations. Additionally, we calculated the bonding energies for transitions from Ta- to Ta and identified four potential bound or quasi-bound states in the tantalum anion.

Investigation of physical properties of Ba2NdX(X=Nb, Ta)O6 double perovskites for renewable energy applications

Alkali metals at the A site, coupled with rare earth transition metals featuring partly filled 4f and d orbitals at B and B’ sites in A2BB’O6 structure of double perovskites, induce complex d-f electron interactions. Present study explores the rare earth-based double perovskites Ba2NdNbO6 and Ba2NdTaO6, investigating their structural, optoelectronic, magnetic, and thermoelectric characteristics using first principles method. Computational analyses confirm the stable cubic symmetry and ferromagnetic ground state of both compounds. Negative formation enthalpies underline their thermodynamic stability. Spin polarized electronic band structures reveal direct–indirect degeneracy near the Fermi level, dominated by Nd-4f electrons. Optical investigations indicate absorption onset edges at 4.0 eV and significant absorbance peaks in the 6–10 eV range. Furthermore, the investigation into thermoelectric figure of merit reveals capability of Ba2NdNbO6 and Ba2NdTaO6 to efficiently convert heat energy in thermoelectric devices. These findings provide information for potential applications of investigated compounds in thermoelectric (TE) and optoelectronic devices; e.g., in optical absorbers, TE coolers and generators, and photonic devices.

Bound and resonance states of highly charged H‐ and He‐like ions under weakly coupled plasma environment

AbstractThe position of bound () states as well as doubly excited resonance , () states of symmetry has been determined for highly charged He‐like ions (, , , , , and Ar16+) along with their respective one‐electron thresholds (, , and ) under weakly coupled plasma environment. These particular ions and their respective charge states are selected due to their frequent occurrence in astrophysical and laboratory plasmas. Ritz variational method with multi‐exponent explicitly correlated Hylleraas type basis and pure‐exponential basis set are adopted for tackling He‐ and H‐like ions, respectively. The resonance width of a few low‐lying resonance states is determined using the stabilization method under different plasma conditions. Ionization potential depression is noted for both the bound and resonance states of the plasma‐embedded ions. It is evident that the width (or the lifetime) of the considered resonance states originating from different dominant configurations follows different patterns w.r.t. the plasma screening length.

Unconventional Thermophotonic Charge Density Wave.

Charge-order states of broken symmetry, such as charge density wave (CDW), are able to induce exceptional physical properties, however, the precise understanding of the underlying physics is still elusive. Here, we combine fluctuational electrodynamics and density functional theory to reveal an unconventional thermophotonic effect in CDW-bearing TiSe_{2}, referred to as thermophotonic-CDW (tp-CDW). The interplay of plasmon polariton and CDW electron excitations give rise to an anomalous negative temperature dependency in thermal photons transport, offering an intuitive fingerprint for a transformation of the electron order. Additionally, the demonstrated nontrivial features of tp-CDW transition hold promise for a controllable manipulation of heat flow, which could be extensively utilized in various fields such as thermal science and electron dynamics, as well as in next-generation energy devices.

Bidirectional pilus processing in the Tad pilus system motor CpaF

The bacterial tight adherence pilus system (TadPS) assembles surface pili essential for adhesion and colonisation in many human pathogens. Pilus dynamics are powered by the ATPase CpaF (TadA), which drives extension and retraction cycles in Caulobacter crescentus through an unknown mechanism. Here we use cryogenic electron microscopy and cell-based light microscopy to characterise CpaF mechanism. We show that CpaF assembles into a hexamer with C2 symmetry in different nucleotide states. Nucleotide cycling occurs through an intra-subunit clamp-like mechanism that promotes sequential conformational changes between subunits. Moreover, a comparison of the active sites with different nucleotides bound suggests a mechanism for bidirectional motion. Conserved CpaF residues, predicted to interact with platform proteins CpaG (TadB) and CpaH (TadC), are mutated in vivo to establish their role in pilus processing. Our findings provide a model for how CpaF drives TadPS pilus dynamics and have broad implications for how other ancient type 4 filament family members power pilus assembly.

Coupled Kite-to-Square Distortion Transition and Physical Properties in 2D Lead Halide Perovskite.

2D lead halide perovskites showcase diverse electrical and optoelectrical properties due to their adaptable structural distortion, which dictates the symmetry characteristics of the material. To accommodate the geometric shape of the cation, the inorganic layer of the 2D perovskite often undergoes specific distortions such as lead-halide bond length elongation/compression and lead atom displacement. The resultant distortion manifests as a quadrilateral shape formed by Pb atoms from four adjacent four octahedrons. The degree of distortion increases as the quadrilateral deviates further from a square shape and vice versa. This quadrilateral shape not only visually represents the magnitude of distortion but also confirms its direction. During the transition from kite to square distortion under external stimuli, the positions of the Pb atoms vividly illustrate the symmetry-breaking process, corresponding to a shift from high to low symmetry states. The electrical and optoelectronic properties, including ferroelectricity, pyroelectricity, piezoelectricity, nonlinear optical properties, and characteristics related to bulky photovoltaic effects, some of them exhibit direction dependence nature. This perspective employed a visible structural distortion approach to elucidate symmetry breaking and coupling distortion transitions with eight optoelectronic physical properties in 2D layered perovskite. We review recent research advancements and outline current challenges that help us to understand the structure-property relationship of 2D perovskite.

G-factor symmetry and topology in semiconductor band states

The [Formula: see text] tensor, which determines the reaction of Kramers-degenerate states to an applied magnetic field, is of increasing importance in the current design of spin qubits. It is affected by details of heterostructure composition, disorder, and electric fields, but it inherits much of its structure from the effect of the spin-orbit interaction working at the crystal-lattice level. Here, we uncover interesting symmetry and topological features of [Formula: see text] for important valence and conduction bands in silicon, germanium, and gallium arsenide. For all crystals with high (cubic) symmetry, we show that large departures from the nonrelativistic value [Formula: see text] are guaranteed by symmetry. In particular, considering the spin part [Formula: see text], we prove that the scalar function [Formula: see text] must go to zero on closed surfaces in the Brillouin zone, no matter how weak the spin-orbit coupling is. We also prove that for wave vectors [Formula: see text] on these surfaces, the Bloch states [Formula: see text] have maximal spin-orbital entanglement. Using tight-binding calculations, we observe that the surfaces [Formula: see text] exhibit many interesting topological features, exhibiting Lifshitz critical points as understood in Fermi-surface theory.