Papers

The impact of projective lattice symmetry on electronic band structures has attracted significant attention in recent years, particularly in light of growing experimental studies of two-dimensional hexagonal materials in magnetic fields. Yet, most theoretical work to date has focused on the square lattice due to its relative simplicity. In this work, we investigate the role of projective lattice symmetry in a hexagonal lattice with rational magnetic flux, emphasizing the resulting topological constraints on the electronic band structure. We show that, at pi flux, the symmetry in the hexagonal lattice enforces novel Dirac band touchings at E not equal to zero, and for general rational flux it constrains the number of Dirac points at E = 0. We further analyze the symmetry-imposed constraints on the Chern numbers of both isolated gapped bands and band multiplets connected by Dirac-point touchings. Our results demonstrate that these constraints in the hexagonal lattice differ substantially from those in the square lattice.

When two reservoirs of a distinct salinity are connected by channels or pores, a fluid flow termed diffusio-osmotic is generated. This article investigates the flow emerging in an uniformly charged long slit whose thickness exceeds the local Debye screening length. Attention is focussed on the role of hydrostatic pressure drop $\Delta p$ in establishing diffusioosmosis at a finite concentration difference. For a thick slit we recover the known formula for a local diffusio-osmotic slip over a single wall, which is determined by the surface potential, salt concentration and its gradient. An equation for the global fluid flow rate $\mathcal{Q}$ is presented as a sum of the diffusio-osmotic and pressure-driven contributions. Although the diffusio-osmotic term itself remains unaffected by $\Delta p$, the nonlinear concentration and surface potential profiles along the slit, and consequently, the local slip velocity are dramatically modified. We present an equation relating the local concentration to $\mathcal{Q}$ and employ it to derive an expression describing the surface potential variation in the slit. Since $\mathcal{Q}$ can easily be tuned by $\Delta p$, the variety of possible concentration and surface potential profiles becomes very rich. Our theory provides a simple explanation of recent flow rate measurements and shows that experimental data provide rather direct information about concentration and surface potential profiles in the uniformly charged slit. The relevance of our results for sensing the salt dependence of surface potentials is discussed briefly.

Thin-film transistors based on amorphous oxide semiconductors (AOS) are promising candidates for enabling further DRAM scaling and 3D integration, which are critical for advanced computing. Despite extensive research, the charge transport mechanism in these disordered semiconductors remains poorly understood. In this work, we investigate charge transport in the archetypical AOS material, indium gallium zinc oxide (IGZO), across a range of compositions and temperatures using thin-film transistors and Hall bar structures. Our results show that the electrons involved in transport exhibit partially spatial coherence and non-degenerate conduction. Under these conditions, transport is dominated by electron transfer across insulating gaps between locally coherent regions, rather than by degenerate percolative transport above a mobility edge, or by localized-state hopping, both of which are widely assumed in the literature. While fluctuation-induced tunnelling has previously been invoked to describe low-temperature transport in oxide transistors, we show that such behavior originates from partially coherent electronic states and develop a field-effect-aware fluctuation-induced tunnelling (FEAFIT) framework that explicitly accounts for gate modulation of the tunneling landscape. The FEAFIT model accurately predicts experimental data across all compositions, temperatures, and gate voltages, enabling extraction of fundamental transport parameters. These tunnelling parameters are then correlated with electron coherence dimensions and the degree of energetic disorder obtained from first-principles calculations. Our findings advance the fundamental understanding of charge transport in AOS-based transistors and provide a foundation for further performance improvements

Finite coherent quantum systems exhibit a nontrivial response to local sources of phase curvature, which cannot be reduced to conventional forces, disorder-induced localization, or simple gap opening. Here we show that, in finite fermionic rings, a localized symmetry-breaking perturbation acts as a source of phase curvature in the many-body Hilbert space, inducing an anomalous breakdown of global phase rigidity. Starting from a Hubbard-Peierls description, we derive an effective field-theoretic functional in which the inverse local susceptibility defines a phase-rigidity scale controlled by system size and electronic correlations. This rigidity quantifies the resistance of a coherent many-body state to geometric deformation of its phase structure, rather than to energetic localization. We demonstrate that interactions enhance phase rigidity in finite systems, counter to naive expectations based on single-particle localization, and that rigidity loss may occur without a direct correspondence to gap formation. Molecular pi-electron rings and mesoscopic quantum circuits provide experimentally accessible realizations of this regime, establishing a direct connection between local phase curvature, geometric rigidity, and coherence-driven phenomena across finite quantum matter.

The heavy-fermion superconductor CeRh2As2 exhibits a non-superconducting phase transition that precedes the emergence of superconductivity. The nature of the corresponding order parameter remains under debate, with competing proposals involving magnetic dipoles or electric quadrupoles. We derive the momentum-dependent multipolar susceptibilities and effective interactions among the localized 4f electrons, based on the framework of density functional theory combined with dynamical mean-field theory. Magnetic fluctuations within the crystalline-electric-field (CEF) ground-state doublet are dominated by q=(1/2,1/2,0), corresponding to a two-dimensional checkerboard configuration of the magnetic moment M_z along the c axis. Hybridization between the CEF ground-state and the first-excited doublet gives rise to leading magnetic octupole fluctuations of z(x^2-y^2) symmetry, followed by electric quadrupole fluctuations of x^2-y^2 and {yz, zx} symmetries. By taking into account the anisotropic magnetic-field dependence of the transition temperature T_0, we conclude that an antiferromagnetic order of M_z at q=(1/2,1/2,0) is consistent with the experiments, owing to the enhancement of T_0 caused by fluctuations of the field-induced quadrupole of {yz, zx} type under an in-plane magnetic field.

Increasing the valley splitting in Si-based heterostructures is critical for improving the performance of semiconductor qubits. This paper demonstrates that the two low-energy conduction band valleys are not independent parabolic bands. Instead, they originate from the X-point of the Brillouin zone, where they are interconnected by a degeneracy protected by the non-symmorphic symmetry of the diamond lattice. This semi-Dirac-node degeneracy gives rise to the $\Delta_1$ and $\Delta_{2'}$ bands, which constitute the valley degrees of freedom. By explicitly computing the two-component Bloch functions $X_1^\pm$, using the wave vector group at the X-point, we determine the transformation properties of the object $(X_1^+,X_1^-)$. We demonstrate that these properties are fundamentally different from those of a spinor. Consequently, we introduce the term "valleyor" to emphasize this fundamental distinction. The transformation properties of valleyors induce corresponding transformations of the Pauli matrices $\tau_1,\tau_2$ and $\tau_3$ in the valley space. Determining these transformations allows us to classify possible external perturbations that couple to each valley Pauli matrix, thereby identifying candidates for valley-magnetic fields, ${\mathsf B}$. These fields are defined by a Zeeman-like coupling ${\mathsf B}\cdot\vec\tau$ to the valley degree of freedom. In this way, we identify scenarios where an applied magnetic field $\vec B$ can leverage other background fields, such as strain, to generate a valley-magnetic field ${\mathsf B}$. This analysis suggests that beyond the well-known mechanism of potential scattering from Ge impurities, there exist additional channels (mediated by combinations of magnetic and strain-induced vector potentials) to control the valley degree of freedom

Hypothesis: Seawater ice and frozen aqueous solutions in contact with air can exhibit a thin quasi-brine surface layer intruding between ice and vapor, but a detailed characterization of surface properties and its relation to three phase coexistence has been lacking. Using thermodynamic arguments we show how it is possible to characterize the surface layers by comparison to the three phase ice-brine-air bulk phase diagram, despite the difficulty to control or monitor all of the relevant thermodynamic fields of the two component system. Simulations: We performed computer simulations of surface briny layers of sodium and calcium chloride adsorbed on ice. Using suitable order parameters and a rigorous geometrical dividing surface, we are able to characterize the layer's thermodynamic state, measure its properties and relate them to the corresponding properties of the bulk solution. Results: Our results confirm that undersaturated briny surface layers can form down to the eutectic point, with a maximum concentration that is bound by the liquidus line of the ice-brine phase diagram. Such layers are distinct from finite size realizations of three phase coexistence, and can be regarded as genuine surface states, but their salt content can increase the premelting layer thickness by a factor of two or more. Owing to this significant thickness, these layers can be related to bulk electrolyte solutions of similar concentration, both as regards the structural organization of ions and the dynamical properties of the quasi-liquid film.

Absorption of an isolated bulk magnetic skyrmion into an empty domain wall in a chiral ferromagnetic system is studied using the Landau-Lifshitz-Gilbert equation with and without the demagnetization effect taken into account. The full phase diagram of creation versus repulsion or annihilation is mapped out in case of both Bloch-type and Néel-type DMI, with and without demagnetization. Finally, the unstable domain wall, realizable with a setup of several external magnets, contains the theoretical possibility of producing a 1-dimensional version of the Kibble-Zurek mechanism, which in turn can create a number of skyrmion-anti-skyrmion pairs engulfed in the domain wall: We denote them domain-wall-skyrmion-anti-domain-wall-skyrmion pairs.

Ferroaxial order is characterized by the breaking of mirror symmetry parallel to the crystallographic principal axis, which often originates from spontaneous rotational distortions of the crystal lattice. Such rotational distortions are, by symmetry, allowed to couple to specific phonon modes. However, Raman-active phonons associated with these rotational distortions have not yet been clearly identified on a symmetry-consistent basis. Here, we perform polarization-resolved Raman spectroscopy on the ferroaxial phase of Na2BaNi(PO4)2 single crystals and combine the measurements with first-principles lattice-dynamics calculations. This symmetry-guided analysis enables a comprehensive assignment of Raman-active modes in the ferroaxial phase. Several low-frequency Ag modes exhibit finite linewidth broadening, suggesting that these phonons may be weakly affected by the underlying rotational distortion. These results establish a symmetry-based spectroscopic framework for analyzing phonons associated with rotational distortions in ferroaxial materials and provide a basis for future studies of ferroaxial order in complex oxides.

In metal-insulator transition materials, a small perturbation can shift the delicate balance between competing or coexisting electronic phases, leading to dramatic changes of the material's properties. Using La0.7Sr0.3MnO3, a prototypical metal-insulator transition manganite, we show that local low-dose focused ion beam irradiation increases resistivity by several orders of magnitude, converting the ferromagnetic-metal ground state into a paramagnetic-insulator. Surprisingly, we found that applying electric stimuli to the irradiated material induces a non-thermal insulator-to-metal transition, which results in low-power, repeatable volatile resistive switching. Magnetotransport measurements revealed that this voltage-induced metallic phase in the irradiated material is ferromagnetic, exhibiting clear anisotropic magnetoresistance. This work, thus, reports the discovery of a unique material in which the electrical triggering of the electronic phase transition results in the onset of magnetism, in stark contrast to the magnetic order suppression commonly observed in other metal-insulator transition switching materials. We demonstrate that local focused ion beam irradiation provides new and exciting opportunities to engineer electronic and magnetic functionalities that can find practical applications ranging from spintronics to neuromorphic hardware.

Soft surfaces, spanning vastly different environmental and biomedical settings, are frequently colonised by surface-associated bacteria. Yet, how soft surfaces govern bacterial dynamics and their self-organisation into colonies remains poorly understood. Using experiments and agent-based modelling, we report the self-organisation of bacterial cells into nascent biofilms on soft substrates. By tuning the elastic modulus over two orders of magnitude, we show that the colony morphology, spreading dynamics and collective behaviour depend on the substrate stiffness, wherein softer surfaces promote slowly expanding, geometrically anisotropic, multilayered colonies, while harder substrates drive rapid, isotropic expansion of bacterial monolayers before multilayer structures emerge. Supported a cell mechanical model and two-dimensional agent-based simulations, our results identify that anisotropic drag forces on soft substrates, emerging due to local deformations, underpin colony anisotropy and swift verticalisation. In contrast, reduced drag on hard surfaces allows rapid expansion of monolayers, thus delaying the transition to a multilayer structure. Surface compliance, a key but overlooked determinant of early-stage biofilm development, could be harnessed to engineer biofilm structures and dynamics for nature-inspired and biomedical applications.

We review recent theoretical progress on the charge dynamics of doped carriers in high-temperature cuprate superconductors. Advances in this field have clarified that doped charges in cuprates exhibit remarkably rich collective behavior, governed by the combined effects of strong electronic correlations, the intrinsic layered crystal structure, and long-range Coulomb interaction. First, the emergence of acousticlike plasmons has been firmly established through quantitative analyses of resonant inelastic x-ray scattering (RIXS) spectra based on the t-J-V model – an extension of the conventional t-J model that incorporates the layered crystal structure and the long-range Coulomb interaction V. These acousticlike plasmons arise near the in-plane momentum q=(0,0) and possess characteristic energies far below the well-known ~ 1 eV optical plasmon. This behavior is found to be universal across both hole- and electron-doped cuprates, including multilayer systems. Second, in electron-doped cuprates, a pronounced tendency toward d-wave bond-charge order develops near q=(0.5pi, 0), as revealed by resonant x-ray scattering (RXS) and RIXS. As a result, the charge dynamics acquires a dual structure, in which low-energy bond-charge excitations coexist with relatively high-energy plasmons. Third, analogous signatures of charge-order tendency have also been reported in hole-doped cuprates. However, a direct application of the d-wave bond-charge-order framework fails to account for experimental observations. Similarly, the charge-stripe order in La-based cuprates remains unresolved within existing theoretical approaches. Assuming that mobile carriers behave in a largely universal manner across electron- and hole-doped systems, we discuss a possible scenario that may reconcile these diverse experimental findings.

In this review, we first present compelling evidence from resonant inelastic x-ray scattering data that highlights the significance of the long-range Coulomb interaction in cuprate charge dynamics, particularly around the in-plane momentum q=(0,0). We show that these experimental observations are well-captured by the layered t-J-V model, which extends the standard t-J framework to include the long-range Coulomb interaction V and the layered structure. This new perspective elucidates how charge dynamics renormalizes one-particle excitation properties, leading to several profound and often counterintuitive consequences. We demonstrate that the electron dispersion does not exhibit a sharp kink, and Landau quasiparticles persist in the low-energy limit despite a significant suppression of their spectral weight. We further show that while charge fluctuations alone cannot fully account for the pseudogap, they are a crucial component for understanding its formation. Additionally, we reveal that optical plasmon excitations generate fermionic quasiparticles, known as plasmarons, which give rise to a distinct, incoherent replica band. We argue that accurately describing these plasmonic effects requires a three-dimensional theoretical approach. This perspective on plasmon excitations may offer a critically new clue to a long-standing puzzle: why multi-layer cuprate superconductors, containing more than two CuO2 layers per unit cell, consistently exhibit a higher critical temperature Tc than their single-layer counterparts. Finally, we review the spin-fluctuation mechanism of superconductivity suffers from the "self-restraint effect" and show how important the screened Coulomb interaction is in the spin-fluctuation mechanism to realize high-Tc superconductivity.

A variety of distinct anisotropic exchange interactions commonly exist in one magnetic material due to complex crystal, magnetic and orbital symmetries. Here we investigate the effects of multiple anisotropic exchange interactions on topological magnon in a honeycomb ferromagnet, and find a chirality-selective topological magnon phase transition induced by a complicated interplay of Dzyaloshinsky-Moriya interaction (DMI) and pseudo-dipolar interaction (PDI), accompanied by the bulk gap close and reopen with chiral inversion. Moreover, this novel topological phase transition involves band inversion at high symmetry points $K$ and $K'$, which can be regarded as a pseudo-orbital reversal, i.e. magnon valley degree of freedom, implying a new manipulation corresponding to a sign change of the magnon thermal Hall conductivity. Indeed, it can be realized in 4$d$ or 5$d$ correlated materials with both spin-orbit coupling and orbital localized states, such as iridates and ruthenates, etc. This novel regulation may have potential applications on magnon devices and topological magnonics.

We study the phase diagram of a one-dimensional spin quantum breakdown model, which has an exponential $U(1)$ symmetry with charge unit decaying as $2^{-j}$ with site position $j$. By exact diagonalization and density matrix renormalization group, we show that the model with spin $S\ge2$ exhibits an exponential $U(1)$ spontaneous symmetry-breaking (SSB) phase dubbed a quantum breakdown condensate. It exhibits a bulk gap violating the Goldstone theorem, and an edge mode only on the left edge if in open boundary condition. In a length $L$ lattice, the condensate has $\mathcal{O}(2^L)$ number of SSB ground states originating from the $\mathcal{O}(2^L)$ number of exponential $U(1)$ charge sectors, leading to a finite entropy density $\ln 2$. This enforces a first-order SSB phase transition into this phase, as observed numerically and verified in the large $S$ limit on an exactly solvable Rokhsar-Kivelson line. The condensate has an SSB order parameter being the local in-plane spin, which points in angles related by the chaotic Bernoulli (dyadic) map and thus is effectively random. Moreover, we show the condensate exhibits nondecaying local autocorrelations, and does not have an off-diagonal long-range order. The quantum breakdown condensate thus behaves as a disorder-free quantum glass and is beyond the existing classifications of phases of matter.

Crystallographic groups are conventionally studied in real space to characterize crystal symmetries. Recent work has recognized that when these symmetries are realized projectively, momentum space inherently accommodates nonsymmorphic symmetries, thereby evoking the concept of momentum-space crystallographic groups (MCGs). Here, we reveal that the cohomology of MCGs encodes fundamental data of crystalline topological band structures. Specifically, the collection of second cohomology groups, $H^2(\Gamma_F,\mathbb{Z})$, for all MCGs $\Gamma_F$, provides an exhaustive classification of Abelian crystalline topological insulators, serving as an effective approximation to the full crystalline topological classification. Meanwhile, the third cohomology groups $H^3(\Gamma_F,\mathbb{Z})$ across all MCGs exhaustively classify all possible twistings of point-group actions on the Brillouin torus, essential data for twisted equivariant K-theory. Furthermore, we establish the isomorphism $H^{n+1}(\Gamma_F,\mathbb{Z})\cong H^n\big(\Gamma_F,\operatorname{\mathcal{F}}(\mathbb{R}^d_F,U(1))\big)$ for $ n\ge 1$, where $\operatorname{\mathcal{F}}(\mathbb{R}^d_F,U(1))$ denotes the space of continuous $U(1)$-valued functions on the $d$D momentum space $\mathbb{R}^d_F$. The case $n=1$ yields a complete set of topological invariants formulated in purely algebraic terms, which differs fundamentally from the conventional formulation in terms of differential forms. The case $n=2$, analogously, provides a fully algebraic description for all such twistings. Thus, the cohomological theory of MCGs serves as a key technical framework for analyzing crystalline topological phases within the general setting of projective symmetry.

The spectral localizer, introduced by Loring in 2015 and Loring and Schulz-Baldes in 2017, is a method to compute the (infinite volume) topological invariant of a quantum Hamiltonian on $\ZZ^d$, as the signature of the (finite) localizer matrix. We present a direct and elementary spectral-theoretic proof treating the $d=1$ and $d=2$ cases on an almost equal footing. Moreover, we re-interpret the localizer as a higher-dimensional topological insulator via the bulk-edge correspondence.

High-quality metallocene single crystals with a low density of impurities and high homogeneity were prepared using the physical vapor transport method. These crystals were then characterized using various spectroscopic tools and X-ray diffraction. Laser-induced breakdown spectroscopy confirmed the presence of metal ions in each freshly grown sample despite all these crystals undergoing physical deformation with different lifetimes. X-ray diffraction analysis confirmed that all our metallocene single crystals retained a monoclinic structure at room temperature. The vibrational properties of our metallocene crystals were examined using Raman and Fourier-transform infrared spectroscopy. The inter- and intra-ring vibrational modes, along with additional modes associated with the crystalline form, were identified as inherent vibrational properties of our metallocene single crystals. Given the increasingly important role of metallocene in organic solar cells, organic light-emitting displays and molecular quantum systems, this research will enhance our understanding of the intrinsic physical properties of cleaner, more crystalline metallocene single crystals.

van der Waals (vdW) epitaxy is conventionally regarded as a rotation-free and strain-free growth mode driven by weak, isotropic interactions, yet many interfaces paradoxically exhibit strictly locked orientations that defy standard surface-energy models. We resolve this inconsistency by establishing a unified quantitative framework for 2D-3D systems, in which strong electrostatic and chemical interactions compete with entropic forces. We introduce a two-tier descriptor set-the predictive index (I_pre) and the thermodynamic locking criterion (I_lock)-to quantify the energetic sufficiency for locked epitaxy. Our theory accurately predicted the competitive interactions at the interface within the 2D-3D system, precisely characterized whether the epitaxial layer underwent free growth or was constrained in a locked growth mode, demonstrating robust consistency with diverse experimental observations. This framework unifies orientation selection in 3D-on-2D films and rotational locking in 2D-on-3D layers within a single-phase diagram. Our work provides a generalizable, predictive route to controlling epitaxial orientation across a broad spectrum of layered heterostructure

We tackle the challenge of predicting vibrational stability in inorganic semiconductors for high-throughput screening, an essential attribute for evaluating synthesizability alongside thermodynamic stability, frequently missing in prominent materials databases. We create a physics-informed neural network (PINN) that incorporates the Born stability requirements directly into its loss function. This integration is a key learning constraint since it only allows the model to make predictions that do not violate fundamental physics. The model shows consistent and improved performance, having been trained on a dataset of 2112 inorganic materials with validated phonon spectra, and getting an F1-score of 0.83 for both stable and unstable classes. The model shows an AUC-ROC of 0.82 on a benchmark dataset of 1296 materials. Our PINN surpasses the best models in comparative tests, especially when it comes to accurately identifying unstable materials, which is crucial for a stability filter. This work offers a comprehensive screening tool for identifying materials and a methodology for incorporating domain knowledge to enhance predictive accuracy in materials informatics.

We present a graph neural network (GNN) based surrogate framework for molecular dynamics simulations that directly predicts atomic displacements and learns the underlying evolution operator of an atomistic system. Unlike conventional molecular dynamics, which relies on repeated force evaluations and numerical time integration, the proposed surrogate model propagates atomic configurations forward in time without explicit force computation. The approach represents atomic environments as graphs and combines message-passing layers with attention mechanisms to capture local coordination and many-body interactions in metallic systems. Trained on classical molecular dynamics trajectories of bulk aluminum, the surrogate achieves sub angstrom level accuracy within the training horizon and exhibits stable behavior during short- to mid-horizon temporal extrapolation. Structural and dynamical fidelity are validated through agreement with reference radial distribution functions and mean squared displacement trends, demonstrating that the model preserves key physical signatures beyond pointwise coordinate accuracy. These results establish GNN-based surrogate integrators as a promising and computationally efficient complement to traditional molecular dynamics for accelerated atomistic simulations within a validated regime.

Understanding lattice dynamics and structural transitions in vacancy-ordered double perovskites is crucial for developing lead-free optoelectronic materials, yet the role of dopants in modulatingthese properties remains poorly understood. We investigate the vibrational and optical properties of pristine and Antimony(Sb)-doped Cs$_2$TiCl$_6$ vacancy-ordered double perovskite through temperature-dependent Raman spectroscopy (4-273 K), high-pressure studies (0- \~30 GPa), ambient powder XRD, and photoluminescence measurements. Sb doping improves phase purity, reducing impurity-related Raman modes present in pristine samples. Most notably, Sb-doped samples exhibit an anomalous Raman mode M$_1$ appearing exclusively below 100 K at 314-319 cm$^{-1}$, accompanied by changes in the temperature coefficient $\chi$ and anharmonic constant $A$ across this threshold. This behavior is absent in pristine Cs$_2$TiCl$_6$. While these observations suggest possible structural changes at low temperature, the origin of the M$_1$ mode remains unclear and may arise from disorder-activated vibrations, symmetry breaking, or dopant-induced local distortions. Low-temperature structural characterization is needed to confirm the nature of this transition. Photoluminescence shows broad self-trapped exciton emission at 448 nm with broader FWHM in Sb-doped samples (164.73 nm) compared to Bi-doped samples (138.2 nm), consistent with enhanced structural disorder. High-pressure Raman measurements reveal continuous mode hardening to 30 GPa with no phase transitions. These results demonstrate that Sb doping modulates the vibrational properties of Cs$_2$TiCl$_6$, though further investigation is required to establish the underlying mechanisms.

We consider both unitary and nonunitary A-D-E minimal models on the cylinder with topological defects along the non-contractible cycle of the cylinder. We define the coset graph $A \otimes G/\mathbb{Z}_2$ and argue that it encodes not only the (i) coset graph fusion algebra, but also (ii) the Affleck-Ludwig boundary g-factors; (iii) the defect g-factors (quantum dimensions) and (iv) the relative symmetry resolved entanglement entropy. By studying A-D-E restricted solid-on-solid models, we find that these boundary conformal field theory structures are also present on the lattice: defects (seams) are implemented by face weights with special values of the spectral parameter. Integrability allows the study of lattice transfer matrix T- and Y-system functional equations to reproduce the fusion algebra of defect lines. The effective central charges and conformal weights are expressed in terms of dilogarithms of the braid and bulk asymptotics of the Y-system expressed in terms of the quantum dimensions.

In this paper, a novel kinematic framework for fiber-reinforced composite materials is presented. For this purpose, we use the multiple natural configurations in conjunction with the multi-continuum theory of Bedford and Stern~(1972). Keeping the underlying physics of the proposed kinematics consistent. The proposed kinematics results in a three-term decomposition of the deformation gradient i.e. $\mathbf{F}=\mathbf{F}^e\mathbf{F}^r_\alpha\mathbf{F}^d_\alpha$, where $\alpha$ represents either the matrix or the fiber. After discussing the kinematic framework in detail, we use this new kinematic framework to characterize the damage contents associated with four damage mechanisms. These damage mechanisms are matrix cracking, fiber breakage, interfacial slip or debonding, and delamination. While the first two are derived by measuring the incompatibility of the pertinent configuration occupied by individual constituents, the latter two involve a relative displacement between either the constituents or the laminæ. The geometric interpretation corresponding to these damage mechanisms is also presented using tools from differential geometry. The derived damage contents can be used in developing an appropriate constitutive model for laminated composites undergoing damage.

This study presents a first principles investigation of the structural, thermodynamic, electronic, optical and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Both structures are dynamically and mechanically stable, as confirmed by phonon calculations and the Born Huang criteria. The lattice constants obtained using the SCAN and PBEsol functionals show good agreement with experimental data. The cubic phase exhibits a direct band gap of 1.66 to 1.78 eV, while the hexagonal phase shows a band gap of 1.48 to 1.59 eV, as confirmed by mBJ and HSE06 calculations. Under external pressure, the band gap decreases in the cubic phase and increases in the hexagonal phase due to different s p orbital hybridization mechanisms. The optical absorption coefficient reaches 1e6 cm-1, which is comparable to or higher than values reported for other III V semiconductors. The Seebeck coefficient exceeds 1500 microV per K under intrinsic conditions, and the thermoelectric performance improves above 600 K due to enhanced phonon scattering and lattice anharmonicity. The calculated formation energies (-1.316 eV for F-43m and -1.258 eV for P63mc) confirm that the cubic phase is thermodynamically more stable. The hexagonal phase exhibits higher anisotropy and lower lattice stiffness, which is favorable for thermoelectric applications. These results demonstrate the strong interplay between crystal symmetry, phonon behavior and charge transport, and provide useful guidance for the design of AlSb based materials for optoelectronic and energy conversion technologies.

We study the $\phi^{6}$ model and derive two broad classes of lattice discretizations that admit static, translationally invariant kinks; that is, stationary kink profiles that can be centered at an arbitrary position relative to the lattice. These discretizations are constructed using a one-dimensional map, $\phi_{n+1}=F(\phi_{n})$, which provides a direct and systematic algorithm for generating such models. Numerical computations for two representative cases show that the discrete kinks do not possess internal modes, consistent with the continuum theory, although an additional high-frequency mode may appear above the phonon band. We also show that generic discretizations of the $\phi^{6}$ model do not support static kink solutions. Instead, the resulting dynamics produce auto-traveling and self-accelerating kinks that propagate at the maximal group velocity while continuously emitting radiation.

We investigate quantum tunneling of charge carriers through a periodic superlattice in twisted bilayer graphene (TBG) with rectangular potential barriers, including the presence of a defect, using a low-energy continuum model. Transmission probabilities are numerically analyzed depending on the parameters of the problem, highlighting the roles of twist angle, number of barriers, barrier geometry, and the presence of a defect barrier within the superlattice. Our numerical results reveal that transmission is highly sensitive to these parameters: reducing the twist angle changes the number, depth, and position of transmission gaps and resonance peaks. The presence of defect affects the transmission, leading to the appearance of tunneling states inside transmission gaps with energy position can be tuned by the well width. At low incident energy, the transmission for normally incident electrons is perfect or nearly perfect, independent of the twist angle and the number of barriers. However, at large incident energy, the transmission becomes distinctly anisotropic, reflecting the separation of Dirac cones induced by twist angle variations. The presence of defects, particularly at smaller twist angles, provides additional control of tunneling behavior, allowing complete suppression of Klein tunneling under certain conditions. These findings extend the established understanding of miniband transport in periodic graphene systems and open new possibilities for twist-tunable nanoelectronic and quantum devices.

After the synthesis of the carbon biphenylene network (C-BPN), research has increasingly focused on adapting elements from other groups of the periodic table to this lattice structure. In this study, the direction-dependent electronic, thermal, and thermoelectric (TE) properties of semiconducting group-III (group-III = B, Al, Ga, In) nitride biphenylene networks are investigated using the non-equilibrium Green's function formalism in combination with first-principles calculations. Phonon spectra and force field molecular dynamics (MD) simulations were used to asses the dynamically and thermally stable structures. At room temperature, the lowest phonon thermal conductance values are obtained for InN-BPN, with $\kappa_{\mathrm{ph}}$ = 0.12 nW/K/nm and $\kappa_{\mathrm{ph}}$ = 0.21 nW/K/nm along the armchair and zigzag directions, respectively. The nearly dispersionless valence-band region between the $\Gamma$–$X$ symmetry points causes a sharp increase in the $p$-type electronic transmission, which significantly enhances the $p$-type thermoelectric figure of merit, $zT$. Among the investigated group-III nitride BPNs, InN-BPN exhibits the best performance, with a $p$-type $zT$ value of 2.33 in the zigzag direction at 800 K.

There has been unprecedented interest in developing agents that expand the boundary of scientific discovery, primarily by optimizing quantitative objective functions specified by scientists. However, for grand challenges in science, these objectives may only be imperfect proxies. We argue that automating objective function design is a central, yet unmet need for scientific discovery agents. In this work, we introduce the Scientific Autonomous Goal-evolving Agent (SAGA) to address this challenge. SAGA employs a bi-level architecture in which an outer loop of LLM agents analyzes optimization outcomes, proposes new objectives, and converts them into computable scoring functions, while an inner loop performs solution optimization under the current objectives. This bi-level design enables systematic exploration of the space of objectives and their trade-offs, rather than treating them as fixed inputs. We demonstrate the framework through a wide range of design applications, including antibiotics, nanobodies, functional DNA sequences, inorganic materials, and chemical processes. Notably, our experimental validation identifies a structurally novel hit with promising potency and safety profiles for E. coli in the antibiotic design task, and three de novo PD-L1 binders in the nanobody design task. These results suggest that automating objective formulation can substantially improve the effectiveness of scientific discovery agents.

We formulate a time-dependent Fluctuating Local Field (TD-FLF) method for correlated fermion dynamics, extending the stationary FLF approach. The wavefunction is approximated as an ensemble of non-interacting states subject to a classical fluctuating field, with dynamics encoded in the field's time-dependent distribution. This reduces the time-dependent Schrödinger equation to a generalized eigenvalue problem in a significantly reduced basis. Applied to half-filled 2D Hubbard lattices, TD-FLF yields highly accurate results, outperforming mean-field theory and capturing oscillation frequencies and amplitudes in good agreement with exact diagonalization. Its low computational cost and flexibility make TD-FLF a promising tool for simulating driven correlated systems.