Symmetry Breaking Effects Research Articles

Structural Dynamics Descriptors for Metal Halide Perovskites.

Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature. Understanding the local and average structures continues to be challenging for both modeling and experiments. Here, we report the quantitative analysis of structural dynamics in time and space from molecular dynamics simulations of perovskite crystals. The compact descriptors provided cover a wide variety of structural properties, including octahedral tilting and distortion, local lattice parameters, molecular orientations, as well as their spatial correlation. To validate our methods, we have trained a machine learning force field (MLFF) for methylammonium lead bromide (CH3NH3PbBr3) using an on-the-fly training approach with Gaussian process regression. The known stable phases are reproduced, and we find an additional symmetry-breaking effect in the cubic and tetragonal phases close to the phase-transition temperature. To test the implementation for large trajectories, we also apply it to 69,120 atom simulations for CsPbI3 based on an MLFF developed using the atomic cluster expansion formalism. The structural dynamics descriptors and Python toolkit are general to perovskites and readily transferable to more complex compositions.

Temperature, strain rate, and point vacancy dependent anisotropic mechanical behaviors of titanium carbide (Ti3C2) MXene: A molecular dynamics study

MXenes, one of the recognizable examples of modern 2D materials, are sparking tremendous research interest because of their distinctive structural, electrical, and electrochemical properties. This study utilized classical molecular dynamics simulation to investigate temperature, strain rate, and point vacancy-dependent mechanical behaviors for both armchair and zigzag orientations of the Ti3C2 MXene using Tersoff style bond order potential. The elastic modulus of ∼155.76 GPa and fracture strain of ∼0.263 were obtained along the zigzag direction at 300 K temperature, 5.58 % and 28.29 % greater than those obtained along the armchair alignment. However, a superior tensile strength of ∼34.08 GPa was observed along the armchair orientation as opposed to ∼29.08 GPa in the zigzag direction at 300 K temperature. As the temperature rises, it was observed that fracture strength and strain both exhibit a decreasing tendency, whereas increments in strain rates cause an increasing trend. However, we observed that temperature and strain rates barely affect the elastic modulus, which agrees with the literature data. Radial distribution functions were calculated for all pair interactions to make the temperature effect more comprehensible. It was demonstrated that C, Ti, and random point vacancies have significant adverse effects on elastic modulus, fracture strength, and failure strain because of their powerful symmetry-breaking effect. With increasing concentrations of any point vacancies, rapidly declining elastic modulus, fracture strength, and failure strain were perceived. Titanium vacancies were observed to have a more significant influence on mechanical behavior, even though carbon vacancies were more likely to develop with less formation energy. The outcomes of this work deliver a clear overview of the mechanical behavior of Ti3C2 in various aspects of the environment and will shed light on the potential implementation in electrochemical sensing or energy devices.

Shift of the semimetal-dielectric phase transition boundary in case of violation of sublattice symmetry in the extended Hubbard model

Within the framework of the extended Hubbard model on a hexagonal lattice, the effect of sublattice symmetry breaking on the position of the semimetal-antiferromagnet phase transition is studied. The study is carried out using the Quantum Monte Carlo method with five auxiliary Hubbard fields. It is shown that the difference in the intensity of the on-site interaction of electrons on the sublattices leads to a shift of the phase transition point towards lower values of the interaction parameter. An antiferromagnetic condensate is considered.

Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption.

The nature of the second excited state in a quadrupolar molecule of the A-D-A structure, where A and D are an electron acceptor and an electron donor, respectively, has been studied. The orthogonality condition of the wave functions requires that the direction of the molecular dipole moment arising due to the charge transfer symmetry breaking be opposite in the first and second excited states. The dipole moment flip leads to large reorganization energy of the solvent upon excited state absorption. The manifestations of dipole flip are discussed. The dependence of the energy gap on the solvent polarity is found. The symmetry breaking effect on the transition dipole moment suppression is calculated. The available experimental data confirm the main conclusions.

Observation of the Time-Reversal Symmetric Hall Effect in Graphene-WSe2 Heterostructures at Room Temperature.

In this Letter, we provide experimental evidence of the time-reversal symmetric Hall effect in a mesoscopic system, namely, high-mobility graphene-WSe2 heterostructures. This linear, dissipative Hall effect, whose sign depends on the sign of the charge carriers, persists up to room temperature. The magnitude and the sign of the Hall signal can be tuned using an external perpendicular electric field. Our joint experimental and theoretical study establishes that the strain induced by lattice mismatch, or alignment angle inhomogeneity, produces anisotropic bands in graphene while simultaneously breaking the inversion symmetry. The band anisotropy and reduced spatial symmetry lead to the appearance of a time-reversal symmetric Hall effect. Our study establishes graphene-transition metal dichalcogenide-based heterostructures as an excellent platform for studying the effects of broken symmetry on the physical properties of band-engineered two-dimensional systems.

Asymmetry of the Electrostatic Environment as the Origin of the Symmetry Breaking Effect of the Nitrate Ion in Aqueous Solution.

Elucidating the mechanism of how vibrational modes are affected by intermolecular interactions is important for a better understanding of the nature of the former as probes of the latter. Here, such an analysis is carried out for the N-O stretching modes of the nitrate ion interacting with water, with an emphasis on the symmetry breaking effect. On the basis of theoretical calculations on the structural, vibrational, and electrostatic properties of molecular clusters and spectral simulations for an aqueous solution, a transparent view is demonstrated on the mechanism that modulations of spatially local electrostatic environment give rise to structural and spectroscopic symmetry breaking effect. The electrostatic interaction model constructed here is a seven-parameter model; the use of a single electrostatic parameter, such as the electric field on a single atomic site, is found to be insufficient for quantitative evaluation. It is also shown that the frequency modulations of the N-O stretching modes in aqueous solution occur on a time scale much shorter than 0.1 ps.

Breaking rotations without violating the KSS viscosity bound

We revisit the computation of the shear viscosity to entropy ratio in a holographic p-wave superfluid model, focusing on the role of rotational symmetry breaking. We study the interplay between explicit and spontaneous symmetry breaking and derive a simple horizon formula for η/s, which is valid also in the presence of explicit breaking of rotations and is in perfect agreement with the numerical data. We observe that a source which explicitly breaks rotational invariance suppresses the value of η/s in the broken phase, competing against the effects of spontaneous symmetry breaking. However, η/s always reaches a constant value in the limit of zero temperature, which is never smaller than the Kovtun-Son-Starinets (KSS) bound, 1/4π. This behavior appears to be in contrast with previous holographic anisotropic models which found a power-law vanishing of η/s at small temperature. This difference is shown to arise from the properties of the near-horizon geometry in the extremal limit. Thus, our construction shows that the breaking of rotations itself does not necessarily imply a violation of the KSS bound.

Symmetry breaking in core-valence double ionisation of allene

Conventional electron spectroscopy is an established one-electron-at-the-time method for revealing the electronic structure and dynamics of either valence or inner shell ionized systems. By combining an electron-electron coincidence technique with the use of soft X-radiation we have measured a double ionisation spectrum of the allene molecule in which one electron is removed from a C1s core orbital and one from a valence orbital, well beyond Siegbahns Electron-Spectroscopy-for-Chemical-Analysis method. This core-valence double ionisation spectrum shows the effect of symmetry breaking in an extraordinary way, when the core electron is ejected from one of the two outer carbon atoms. To explain the spectrum we present a new theoretical approach combining the benefits of a full self-consistent field approach with those of perturbation methods and multi-configurational techniques, thus establishing a powerful tool to reveal molecular orbital symmetry breaking on such an organic molecule, going beyond Löwdins standard definition of electron correlation.

MagnetoARPES: Angle Resolved Photoemission Spectroscopy with magnetic field control

Angle-Resolved Photoemission Spectroscopy (ARPES) is a premier technique for understanding the electronic excitations in conductive, crystalline matter, in which the induced photocurrent is collected and dispersed in energy and angle of emission to reveal the energy- and momentum-dependent single particle spectral function A(k,ω). So far, ARPES in a magnetic field has been precluded due to the need to preserve the electron paths between the sample and detector. In this paper we report progress towards “magnetoARPES”, a variant of ARPES that can be conducted in a magnetic field. It is achieved by applying a microscopic probe beam (≲10 μm) to a thinned sample mounted upon a special sample holder that generates magnetic field confined to a thin layer near the sample surface. In this geometry we could produce ARPES in magnetic fields up to around ±100 mT. The magnetic fields can be varied from purely in-plane to nearly purely out-of-plane, by scanning the probe beam across different parts of the device. We present experimental and simulated data for graphene to explore the aberrations induced by the magnetic field. These results demonstrate the viability of the magnetoARPES technique for exploring symmetry breaking effects in weak magnetic fields.

Influence of Magnetic and Electric Fields on Universal Conductance Fluctuations in Thin Films of the Dirac Semimetal Cd3As2.

Time-reversal invariance (TRS) and inversion symmetry (IS) are responsible for the topological band structure in Dirac semimetals (DSMs). These symmetries can be broken by applying an external magnetic or electric field, resulting in fundamental changes to the ground state Hamiltonian and a topological phase transition. We probe these changes using universal conductance fluctuations (UCF) in the prototypical DSM, Cd3As2. With increasing magnetic field, the magnitude of the UCF decreases by a factor of , in agreement with numerical calculations of the effect of broken TRS. In contrast, the magnitude of the UCF increases monotonically when the chemical potential is gated away from the charge neutrality point. We attribute this to Fermi surface anisotropy rather than broken IS. The concurrence between experimental data and theory provides unequivocal evidence that UCF are the dominant source of fluctuations and offers a general methodology for probing broken-symmetry effects in topological quantum materials.

Lattice sum for a hexagonal close-packed structure and its dependence on the c/a ratio of the hexagonal cell parameters.

We continue the work by Lennard-Jones and Ingham, and later by Kane and Goeppert-Mayer, and present a general lattice sum formula for the hexagonal close packed (hcp) structure with different c/a ratios for the two lattice parameters a and c of the hexagonal unit cell. The lattice sum is expressed in terms of fast converging series of Bessel functions. This allows us to analytically examine the behavior of a Lennard-Jones potential as a function of the c/a ratio. In contrast to the hard-sphere model, where we have the ideal ratio of c/a=sqrt[8/3] with 12 kissing spheres around a central atom, we observe the occurrence of a slight symmetry-breaking effect and the appearance of a second metastable minimum for the (12,6) Lennard-Jones potential around the ratio c/a=2/3. We also show that the analytical continuation of the (n,m) Lennard-Jones potential to the domain n,m<3 such as the Kratzer potential (n=2,m=1) gives unphysical results.

Symmetry-breaking transitions in quiescent and moving solitons in fractional couplers.

We consider phase transitions, in the form of spontaneous symmetry breaking (SSB) bifurcations of solitons, in dual-core couplers with fractional diffraction and cubic self-focusing acting in each core, characterized by Lévy index α. The system represents linearly coupled optical waveguides with the fractional paraxial diffraction or group-velocity dispersion (the latter system was used in a recent experiment [Nat. Commun. 14, 222 (2023)10.1038/s41467-023-35892-8], which demonstrated the first observation of the wave propagation in an effectively fractional setup). By dint of numerical computations and variational approximation, we identify the SSB in the fractional coupler as the bifurcation of the subcritical type (i.e., the symmetry-breaking phase transition of the first kind), whose subcriticality becomes stronger with the increase of fractionality 2-α, in comparison with very weak subcriticality in the case of the nonfractional diffraction, α=2. In the Cauchy limit of α→1, it carries over into the extreme subcritical bifurcation, manifesting backward-going branches of asymmetric solitons which never turn forward. The analysis of the SSB bifurcation is extended for moving (tilted) solitons, which is a nontrivial problem because the fractional diffraction does not admit Galilean invariance. Collisions between moving solitons are studied too, featuring a two-soliton symmetry-breaking effect and merger of the solitons.

Reversible metal-insulator transition in SrIrO3 ultrathin layers by field effect control of inversion symmetry breaking

SrIrO3 is a correlated semimetal with narrow t2g d-bands of strong mixed orbital character resulting from the interplay of the spin-orbit interaction due to heavy iridium atoms and the band folding induced by the lattice structure. In ultrathin layers, inversion symmetry breaking, occurring naturally due to the presence of the substrate, opens new orbital hopping channels, which in presence of spin-orbit interaction causes deep modifications in the electronic structure. Here, we show that in SrIrO3 ultrathin films the effect of inversion symmetry breaking on the band structure can be externally manipulated in a field effect experiment. We further prove that the electric field toggles the system reversibly between a metallic and an insulating state with canted antiferromagnetism and an emergent anomalous Hall effect. This is achieved through the spin-orbit driven coupling of the electric field generated in an ionic liquid gate to the electronic structure, where the electric field controls the band structure rather than the usual band filling, thereby enabling electrical control of the effective role of electron correlations. The externally tunable antiferromagnetic insulator, rooted in the strong spin-orbit interaction of iridium, may inspire interesting applications in spintronics.

Ising superconductivity induced from spin-selective valley symmetry breaking in twisted trilayer graphene

We show that the e-e interaction induces a strong breakdown of valley symmetry for each spin channel in twisted trilayer graphene, leading to a ground state where the two spin projections have opposite sign of the valley symmetry breaking order parameter. This leads to a spin-valley locking in which the electrons of a Cooper pair are forced to live on different Fermi lines attached to opposite valleys. Furthermore, we find an effective intrinsic spin-orbit coupling explaining the protection of the superconductivity against in-plane magnetic fields. The effect of spin-selective valley symmetry breaking is validated as it reproduces the experimental observation of the reset of the Hall density at 2-hole doping. It also implies a breakdown of the symmetry of the bands from C6 to C3, with an enhancement of the anisotropy of the Fermi lines which is at the origin of a Kohn-Luttinger (pairing) instability. The isotropy of the bands is gradually recovered, however, when the Fermi level approaches the bottom of the second valence band, explaining why the superconductivity fades away in the doping range beyond 3 holes per moiré unit cell in twisted trilayer graphene.

Probing the Lorentz Invariance Violation via Gravitational Lensing and Analytical Eigenmodes of Perturbed Slowly Rotating Bumblebee Black Holes

The ability of bumblebee gravity models to explain dark energy, which is the phenomenon responsible for the universe’s observed accelerated expansion, is one of their most significant applications. An effect that causes faster expansion can be linked to how much the Lorentz symmetry of our universe is violated. Moreover, since we do not know what generates dark energy, the bumblebee gravity theory seems highly plausible. By utilizing the physical changes happening around a rotating bumblebee black hole (RBBH), we aim to obtain more specific details about the bumblebee black hole’s spacetime and our universe. However, as researched in the literature, slow-spinning RBBH (SRBBH) spacetime, which has a higher accuracy, will be considered instead of general RBBH. To this end, we first employ the Rindler–Ishak method (RIM), which enables us to study how light is bent in the vicinity of a gravitational lens. We evaluate the deflection angle of null geodesics in the equatorial plane of the SRBBH spacetime. Then, we use astrophysical data to see the effect of the Lorentz symmetry breaking (LSB) parameter on the bending angle of light for numerous astrophysical stars and black holes. We also acquire the analytical greybody factors (GFs) and quasinormal modes (QNMs) of the SRBBH. Finally, we visualize and discuss the results obtained in the conclusion section.

Determination of meson fragmentation functions in the Field-Feynman model

We study the fragmentation functions of both pions and kaons in the Field-Feynman recursive model with the extended SU(2) flavor symmetry relations of fragmentation functions and fitting parameters. Parametrizations are determined from a leading-order (LO) analysis of HERMES experimental multiplicity data of meson production in semi-inclusive deep inelastic scattering, and uncertainties are estimated with the Hessian method. We compare our results with the experimental data and the analysis results of other parametrizations. The SU(2) flavor symmetry breaking effect of meson fragmentation functions of $ud$ quarks is also discussed, and we show that the fragmentation functions of kaons have a bigger SU(2) flavor symmetry breaking effect of $ud$ quarks than these of pions.

Topological edge and corner states in honeycomb-kagome photonic crystals.

We systematically study the first- and second-order band topologies, which are tied to the pseudospin and valley degree of freedoms (DOFs), in honeycomb-kagome photonic crystals (HKPCs). We first demonstrate the quantum spin Hall phase as the first-order pseudospin-induced topology in HKPCs by observing the partial pseudospin-momentum locked edge states. By employing the topological crystalline index, we also discover the multiple corner states emerging in the hexagon-shaped supercell as the manifestation of the second-order pseudospin-induced topology in HKPCs. Next, by gapping the Dirac points, a lower band gap associated with the valley DOF emerges, in which the valley-momentum locked edge states are observed as the first-order valley-induced topology. Such HKPCs without inversion symmetry are proved to be Wannier-type second-order topological insulators, which manifested with valley-selective corner states. Additionally, we also discuss the symmetry breaking effect on pseudospin-momentum locked edge states. Our work realizes both pseudospin-induced and valley-induced topologies in a higher-order manner and thus provides more flexibility in manipulating electromagnetic waves, which may find potential applications in topological routings.

Formula omitted] mixing from lattice QCD

In heavy quark limit, the lowest-lying charmed baryons with two light quarks can form an SU(3) triplet and sextet. The Ξc in the SU(3) triplet and Ξc′ in the sextet have the same JPC quantum number and can mix due to the finite charm quark mass and the fact the strange quark is heavier than the up/down quark. We explore the Ξc–Ξc′ mixing by calculating the two-point correlation functions of the Ξc and Ξc′ baryons from lattice QCD. Based on the lattice data, we adopt two independent methods to determine the mixing angle between Ξc and Ξc′. After making the chiral and continuum extrapolation, it is found that the mixing angle θ is 1.2∘±0.1∘, which seems insufficient to account for the large SU(3) symmetry breaking effects found in weak decays of charmed baryons.

Symmetry breaking and competition effect in phase transitions

This study is started from a photon-magnon model with a competition effect of the level attraction and repulsion, its Hermiticity is mainly decided by a phase-dependent and asymmetric coupling factor, namely φ = 0 for Hermitian and for non-Hermitian. Then an extensional study predicts the quantum critical behaviors using an Hermitian and even no-Hermitian photon-spins model with an additional second-order drive. The numerical results firstly indicate that this coupling phase φ can function the protective effect on quantum phase transitions (QPTs), and the new tricritical points can not only be modulated by this nonlinear drive, but also be influenced by the dissipation and the collective decoherence. Secondly, this competition effect can also induce a reversal of the value of order parameters between the positive and negative. This study can also bring more important results of QPTs toward the issue of symmetry breaking and non-Hermiticity.

Effect of symmetry breaking on multi-plasmon-induced transparency based on single-layer graphene metamaterials with strips and rings.

A single-layer graphene metamaterial consisting of a horizontal graphene strip, four vertical graphene strips, and two graphene rings is proposed to realize tunable multi-plasma-induced transparency (MPIT) by the coupled mode theory and the finite-difference time-domain method. A switch with three modulation modes is realized by dynamically adjusting the Fermi level of graphene. Moreover, the effect of symmetry breaking on MPIT is investigated by controlling the geometric parameters of graphene metamaterials. Triple-PIT, dual-PIT, single-PIT can be transformed into each other. The proposed structure and results provide guidance for applications such as designing photoelectric switches and modulators.