Pair Of States Research Articles

Role of Charge Ordering in the Dynamics of Cluster Formation in Associated Liquids.

Liquids are archetypes of disordered systems, yet liquids of polar molecules are locally more ordered than nonpolar molecules, due to the Coulomb interaction based charge ordering phenomenon. Hydrogen bonded liquids, such as water or alcohols, for example, represent a special type of polar liquids, in that they form labile clustered local structures. For water, in particular, hydrogen bonding and the related local tetrahedrality, play an important role in the various attempts to understand this liquid. However, labile structures imply dynamics, and it is not clear how it affects the understanding of this type of liquids from purely static point of view. Herein, we propose to reconsider hydrogen bonding as a charge ordering process. This concept allows us to demonstrate the insufficiency of the analysis of the microscopic structure based solely on static pair correlation functions, and the need for dynamical correlation functions, both in real and reciprocal space. The subsequent analysis allows to recover several aspects of our understanding of hydrogen bonded liquids, but from the charge order perspective. For water, it confirms the jump rotation picture found recently, and it allows to rationalize the contradicting pictures that arise when following the interpretations based on hydrogen bonding. For alcohols, it allows to understand the dynamical origin of the scattering prepeak, which does not exist for water, despite the fact that both these liquids have very similar hydroxyl group chain clusters. The concept of charge ordering complemented by the analysis of dynamical correlation functions appear as a promising way to understand microheterogeneity in complex liquids and mixtures from kinetics point of view.

High Orbital‐Moment Cooper Pairs by Crystalline Symmetry Breaking

AbstractThe pairing structure of superconducting materials is regulated by the point group symmetries of the crystal. The spin‐singlet multiorbital superconductivity of materials with unusually low crystalline symmetry content can host even‐parity (s‐wave) Cooper pairs with high orbital moment. The lack of mirror and rotation symmetries makes pairing states with quintet orbital angular momentum symmetry‐allowed. A remarkable fingerprint of this type of pairing state is provided by a nontrivial superconducting phase texture in momentum space with π‐shifted domains and walls with anomalous phase winding. The pattern of the quintet pairing texture is shown to depend on the orientation of the orbital polarization and the strength of the mirror and/or rotation symmetry breaking terms. Such a momentum dependent phase makes Cooper pairs with net orbital component suited to design orbitronic Josephson effects. This study discusses how an intrinsic orbital dependent phase can set out anomalous Josephson couplings by employing superconducting leads with nonequivalent breaking of crystalline symmetry.

Kramers Fulde-Ferrell state and superconducting spin diode effect

We study a novel Fulde-Ferrell equal-spin pairing state with opposite center of mass Cooper pair momentum for each spin polarization. This state respects time-reversal symmetry and is dubbed a Kramers Fulde-Ferrell (KFF) state. It can be realized in a one-dimensional system with spin-orbit coupling and nearest neighbor attraction. We find that the KFF state supports nonreciprocal spin transport for both bulk superconductor and Josephson junctions when inversion symmetry is broken. In addition to the spin Josephson diode effect, the charge transport is controlled by intriguing dynamics of bound states whose transitions can be manipulated by the length of the KFF superconductor. We discuss the relevance of the effective theory to the novel physics observed in monolayer Fe-based superconductor along line defects and domain walls, and the potential for using spins to make dissipationless superconducting spintronics.

Nuclear DFT electromagnetic moments in heavy deformed open-shell odd nuclei

Within the nuclear DFT approach, we determined the magnetic dipole and electric quadrupole moments for paired nuclear states corresponding to the proton (neutron) quasiparticles blocked in the π11/2− (ν13/2+) intruder configurations. We performed calculations for all deformed open-shell odd nuclei with 63≤Z≤82 and 82≤N≤126. Time-reversal symmetry was broken in the intrinsic reference frame and self-consistent shape and spin core polarizations were established. We determined spectroscopic moments of angular-momentum-projected wave functions and compared them with available experimental data. We obtained good agreement with data without using effective g-factors or effective charges in the dipole or quadrupole operators, respectively. We also showed that the intrinsic magnetic dipole moments, or those obtained for conserved intrinsic time-reversal symmetry, do not represent viable approximations of the spectroscopic ones.

Balanced Energy Gaps as a Key Design Rule for Solution-Phase Organic Room Temperature Phosphorescence.

Metal-free organic emitters that display solution-phase room temperature phosphorescence (sRTP) remain exceedingly rare. Here, we investigate the structural and photophysical properties that support sRTP by comparing a recently reported sRTP compound (BTaz-Th-PXZ) to two novel analogous materials, replacing the donor group by either acridine or phenothiazine. The emissive triplet excited state remains fixed in all three cases, while the emissive charge-transfer singlet states (and the calculated paired charge-transfer T2 state) vary with the donor unit. While all three materials show dominant RTP in film, in solution different singlet-triplet and triplet-triplet energy gaps give rise to triplet-triplet annihilation followed by weak sRTP for the new compounds, compared to dominant sRTP throughout for the original PXZ material. Engineering both the sRTP state and higher charge-transfer states therefore emerges as a crucial element in designing emitters capable of sRTP.

Nature of the 1/9-magnetization plateau in the spin- 12 kagome Heisenberg antiferromagnet

The nature of the 1/9-magnetization plateau of the spin-1/2 kagome Heisenberg antiferromagnet remains controversial due to the exotic physical properties and high complexity induced by the geometrical frustration. Instead of a Z3 quantum spin liquid revealed on a cylinder, we show on an infinite-size lattice that the 1/9 plateau can be described by a valence bond crystal (VBC) that breaks spatial translational invariance. Consistent results are achieved by two accurate tensor network methods, namely the full-update infinite projected-entangled pair states and the projected-entangled simplex states. The VBC exhibits an hourglass pattern with $\sqrt{3}\times\sqrt{3}$ spatial symmetry, demonstrated by magnetizations, bond energies, and three-body correlators. The spatial inversion symmetry in the $\sqrt{3}\times\sqrt{3}$ VBC is instantly broken with the presence of the difference between the coupling strengths in the up and down triangles, suggesting the existence of gapless excitations. The gapless nature of the 1/9 plateau is further indicated by the scaling behaviors of the entanglement entropy and the correlation length, which indicate a c=1 conformal field theory.

JUMP: replicability analysis of high-throughput experiments with applications to spatial transcriptomic studies.

Replicability is the cornerstone of scientific research. The current statistical method for high-dimensional replicability analysis either cannot control the false discovery rate (FDR) or is too conservative. We propose a statistical method, JUMP, for the high-dimensional replicability analysis of two studies. The input is a high-dimensional paired sequence of p-values from two studies and the test statistic is the maximum of p-values of the pair. JUMP uses four states of the p-value pairs to indicate whether they are null or non-null. Conditional on the hidden states, JUMP computes the cumulative distribution function of the maximum of p-values for each state to conservatively approximate the probability of rejection under the composite null of replicability. JUMP estimates unknown parameters and uses a step-up procedure to control FDR. By incorporating different states of composite null, JUMP achieves a substantial power gain over existing methods while controlling the FDR. Analyzing two pairs of spatially resolved transcriptomic datasets, JUMP makes biological discoveries that otherwise cannot be obtained by using existing methods. An R package JUMP implementing the JUMP method is available on CRAN (https://CRAN.R-project.org/package=JUMP).

Chiral superconductivity in UTe2 probed by anisotropic low-energy excitations

Chiral spin-triplet superconductivity is a topologically nontrivial pairing state with broken time-reversal symmetry, which can host Majorana quasiparticles. The heavy-fermion superconductor UTe2 exhibits peculiar properties of spin-triplet pairing, and the possible chiral state has been actively discussed. However, the symmetry and nodal structure of its order parameter in the bulk, which determine the Majorana surface states, remains controversial. Here we focus on the number and positions of superconducting gap nodes in the ground state of UTe2. Our magnetic penetration depth measurements for three field orientations in three crystals all show the power-law temperature dependence with exponents close to 2, which excludes single-component spin-triplet states. The anisotropy of low-energy quasiparticle excitations indicates multiple point nodes near the ky- and kz-axes in momentum space. These results can be consistently explained by a chiral B3u + iAu non-unitary state, providing fundamentals of the topological properties in UTe2.

η -pairing on square and triangular lattices

The $\ensuremath{\eta}$-pairing is a type of Cooper pairing state in which the phase of the superconducting order parameter is aligned in a staggered manner, in contrast to the usual BCS superconductors with a spatially uniform phase. In this study, we search for a characteristic $\ensuremath{\eta}$-pairing state in a triangular lattice where a simple staggered alignment of the phase is not possible. As an example, we consider the attractive Hubbard model on both the square and triangular lattices under a strong external Zeeman field. Using the mean-field approximation, we have identified several $\ensuremath{\eta}$-pairing states. Additionally, we have examined the electromagnetic stability of the pairing state by calculating the Meissner kernel. Odd-frequency pairing plays a crucial role in achieving a diamagnetic response if the electrons experience a staggered superconducting phase during the propagation of current.

Polar hairs of mixed-parity nodal superconductors in Rarita-Schwinger-Weyl metals

Linearly dispersing Rarita-Schwinger-Weyl (RSW) fermions featuring two Fermi velocities are the key constituents of itinerant spin-3/2 quantum materials. When doped, RSW metals sustain two Fermi surfaces (FSs), around which one fully gapped $s$ wave and five mixed-parity local pairings can take place. The intraband components of four mixed-parity pairings support point nodes at the poles of two FSs, only around which long-lived quasiparticles live. For weak (strong) pairing amplitudes ($\mathrm{\ensuremath{\Delta}}$), gapless north and south poles belonging to the same (different) FS(s) get connected by polar hairs, one-dimensional line nodes occupying the region between two FSs. The remaining one, by contrast, supports four nodal rings in between two FSs, symmetrically placed about their equators, but only when $\mathrm{\ensuremath{\Delta}}$ is small. For large $\mathrm{\ensuremath{\Delta}}$, this paired state becomes fully gapped. The transition temperature and pairing amplitudes follow the BCS scaling. We explicitly showcase these outcomes for a rotationally symmetric RSW metal and contrast our findings when the system possesses an enlarged Lorentz symmetry and with those in spin-3/2 Luttinger materials.

Two superconducting states with broken time-reversal symmetry in FeSe1-xSx.

Iron-chalcogenide superconductors FeSe1-xSx possess unique electronic properties such as nonmagnetic nematic order and its quantum critical point. The nature of superconductivity with such nematicity is important for understanding the mechanism of unconventional superconductivity. A recent theory suggested the possible emergence of a fundamentally new class of superconductivity with the so-called Bogoliubov Fermi surfaces (BFSs) in this system. However, such an ultranodal pair state requires broken time-reversal symmetry (TRS) in the superconducting state, which has not been observed experimentally. Here, we report muon spin relaxation (μSR) measurements in FeSe1-xSx superconductors for 0 ≤ x ≤ 0.22 covering both orthorhombic (nematic) and tetragonal phases. We find that the zero-field muon relaxation rate is enhanced below the superconducting transition temperature Tc for all compositions, indicating that the superconducting state breaks TRS both in the nematic and tetragonal phases. Moreover, the transverse-field μSR measurements reveal that the superfluid density shows an unexpected and substantial reduction in the tetragonal phase (x > 0.17). This implies that a significant fraction of electrons remain unpaired in the zero-temperature limit, which cannot be explained by the known unconventional superconducting states with point or line nodes. The TRS breaking and the suppressed superfluid density in the tetragonal phase, together with the reported enhanced zero-energy excitations, are consistent with the ultranodal pair state with BFSs. The present results reveal two different superconducting states with broken TRS separated by the nematic critical point in FeSe1-xSx, which calls for the theory of microscopic origins that account for the relation between nematicity and superconductivity.

Aligning active particles py package

The package performs molecular-dynamics-like agent-based simulations for models of aligning self-propelled particles in two dimensions such as e.g. the seminal Vicsek model or variants of it. In one class of the covered models, the microscopic dynamics is determined by certain time discrete interaction rules. Thus, it is no Hamiltonian dynamics and quantities such as energy are not defined. In the other class of considered models (that are generally believed to behave qualitatively the same) Brownian dynamics is considered. However, also there, the forces are not derived from a Hamiltonian. Furthermore, in most cases, the forces depend on the state of all particles and can not be decomposed into a sum of forces that only depend on the states of pairs of particles. Due to the above specified features of the microscopic dynamics of such models, they are not implemented in major molecular dynamics simulation frameworks to the best of the authors knowledge. Models that are covered by this package have been studied with agent-based simulations by dozens of papers. However, no simulation framework of such models seems to be openly available. The program is provided as a Python package. The simulation code is written in C. In the current version, parallelization is not implemented. Program summaryProgram Title: aligning active particles py packageCPC Library link to program files:https://doi.org/10.17632/gghrf6sz8t.1Developer's repository link:https://github.com/kuersten/aapppLicensing provisions: MITProgramming language: C / PythonNature of problem: Perform molecular-dynamics-like agent-based simulations of models for aligning active particles with interaction rules that are not following Hamiltonian dynamics and that are not restricted to pair-interactions.Solution method: Uses cell lists to find interacting particles.Additional comments including restrictions and unusual features: Does not run in parallel. Allows the usage of reflecting boundary conditions.

Pairing of holes by confining strings in antiferromagnets

In strongly correlated quantum materials, the behavior of charge carriers is dominated by strong electron-electron interactions. These can lead to insulating states with spin order, and upon doping to competing ordered states including unconventional superconductivity. The underlying pairing mechanism remains poorly understood however, even in strongly simplified theoretical models. Recent advances in quantum simulation allow to study pairing in paradigmatic settings, e.g. in the t-Jt−J and t-J_zt−Jz Hamiltonians. Even there, the most basic properties of paired states of only two dopants, such as their dispersion relation and excitation spectra, remain poorly studied in many cases. Here we provide new analytical insights into a possible string-based pairing mechanism of mobile holes in an antiferromagnet. We analyze an effective model of partons connected by a confining string and calculate the spectral properties of bound states. Our model is equally relevant for understanding Hubbard-Mott excitons consisting of a bound doublon-hole pair or confined states of dynamical matter in lattice gauge theories, which motivates our study of different parton statistics. Although an accurate semi-analytic estimation of binding energies is challenging, our theory provides a detailed understanding of the internal structure of pairs. For example, in a range of settings we predict heavy states of immobile pairs with flat-band dispersions - including for the lowest-energy dd-wave pair of fermions. Our findings shed new light on the long-standing question about the origin of pairing and competing orders in high-temperature superconductors.

Dynamic Evolving Exothermicity Steers Ultrafast Formation of a Correlated Triplet Pair State

Singlet fission (SF) presents an attractive solution to overcome the Shockley-Queisser limit of single-junction solar cells. The conversion from an initial singlet state to final triplet is mediated by the correlated triplet pair state 1(T1T1). Despite significant advancement on 1(T1T1) properties and its role in SF, a comprehensive understanding of the energetic landscape during SF is still unclear. Here, we study an unconventional SF system with excited-state aromaticity, i.e., cyano-substituted dipyrrolonaphtheridinedione derivative (DPND-CN), using time-resolved spectroscopy as a function of the temperature. We demonstrate that the population transfer from S1 to 1(T1T1) is driven by a time-dependent exothermicity resulting from the coherent coupling between electronic and spin degrees of freedom. This is followed by thermal-activated dissociation of 1(T1T1) to yield free triplets. Our results provide some new insight into the SF mechanism, which may guide the development of new efficient and stable SF materials for practical applications.

Toward quantum sensing of chiral induced spin selectivity: Probing donor-bridge-acceptor molecules with NV centers in diamond.

Photoexcitable donor-bridge-acceptor (D-B-A) molecules that support intramolecular charge transfer are ideal platforms to probe the influence of chiral induced spin selectivity (CISS) in electron transfer and resulting radical pairs. In particular, the extent to which CISS influences spin polarization or spin coherence in the initial state of spin-correlated radical pairs following charge transfer through a chiral bridge remains an open question. Here, we introduce a quantum sensing scheme to measure directly the hypothesized spin polarization in radical pairs using shallow nitrogen-vacancy (NV) centers in diamond at the single- to few-molecule level. Importantly, we highlight the perturbative nature of the electron spin-spin dipolar coupling within the radical pair and demonstrate how Lee-Goldburg decoupling can preserve spin polarization in D-B-A molecules for enantioselective detection by a single NV center. The proposed measurements will provide fresh insight into spin selectivity in electron transfer reactions.

Continuous Non-Invasive Blood Pressure Measurement Using 60 GHz-Radar-A Feasibility Study.

Blood pressure monitoring is of paramount importance in the assessment of a human's cardiovascular health. The state-of-the-art method remains the usage of an upper-arm cuff sphygmomanometer. However, this device suffers from severe limitations-it only provides a static blood pressure value pair, is incapable of capturing blood pressure variations over time, is inaccurate, and causes discomfort upon use. This work presents a radar-based approach that utilizes the movement of the skin due to artery pulsation to extract pressure waves. From those waves, a set of 21 features was collected and used-together with the calibration parameters of age, gender, height, and weight-as input for a neural network-based regression model. After collecting data from 55 subjects from radar and a blood pressure reference device, we trained 126 networks to analyze the developed approach's predictive power. As a result, a very shallow network with just two hidden layers produced a systolic error of 9.2±8.3 mmHg (mean error ± standard deviation) and a diastolic error of 7.7±5.7 mmHg. While the trained model did not reach the requirements of the AAMI and BHS blood pressure measuring standards, optimizing network performance was not the goal of the proposed work. Still, the approach has displayed great potential in capturing blood pressure variation with the proposed features. The presented approach therefore shows great potential to be incorporated into wearable devices for continuous blood pressure monitoring for home use or screening applications, after improving this approach even further.

Magnetic excitations in the helical Rashba superconductor

We investigate the magnetic excitation spectrum in the helical state of a noncentrosymmetric superconductor with inversion symmetry breaking and strong Rashba spin–orbit coupling. For this purpose we derive the general expressions of the dynamical spin response functions under the presence of strong Rashba splitting of conduction bands, superconducting gap and external field which lead to stabilization of Cooper pairs with finite overall momentum in a helical state. The latter is characterized by momentum space regions of paired and unpaired states with different quasiparticle dispersions. The magnetic response is determined by i) excitations within and between both paired and unpaired regions ii) anomalous coherence factors and iii) additional spin matrix elements due to helical Rashba spin texture of bands. We show that as a consequence typical correlated real space and spin space anisotropies appear in the dynamical susceptibility which would be observable as a characteristic fingerprint for a helical superconducting state in inelastic neutron scattering investigations.

Finite projected entangled pair states for the Hubbard model

We adapt and optimize the projected-pair-entangled-state (PEPS) algorithm on finite lattices (fPEPS) for two-dimensional Hubbard models and apply the algorithm to the Hubbard model with nearest-neighbor hopping on a square lattice. In particular, we formulate the PEPS algorithm using projected entangled pair operators, incorporate SU(2) symmetry in all tensor indices, and optimize the PEPS using both iterative-diagonalization-based local bond optimization and gradient-based optimization of the PEPS. We discuss the performance and convergence of the algorithm for the Hubbard model on lattice sizes of up to $8\ifmmode\times\else\texttimes\fi{}8$ for PEPS states with U(1) symmetric bond dimensions of up to $D=8$ and SU(2) symmetric bond dimensions of up to $D=6$. Finally, we comment on the relative and overall efficiency of schemes for optimizing fPEPS.

Broadband Metasurface Absorber Based on an Optimal Combination of Copper Tiles and Chip Resistors

In this study, a broadband metasurface absorber composed of an optimal combination of copper tiles connected with four chip resistors is designed and experimentally verified. After fixing the locations of the chip resistors and setting their resistances to 100 Ω, the genetic algorithm (GA) is utilized to design the optimal copper tile pattern for broadband absorption. The optimal combination of the copper tiles is identified by determining the states of the square tile pairs between copper or air, depending on the one or zero states of the bit sequence created by GA, respectively. The full-wave simulation results of the optimized metasurface absorber confirmed a -10 dB reflectance bandwidth within the frequency range of 6.57 to 12.73 GHz for the normal incidence condition, with the fractional bandwidth being 63.83%. The accuracy of the metasurface absorber was verified through an experimental result that matched well with the full-wave simulated one.

Effects of transition metal segregation on the thermodynamic stability and strength of Ni Σ11 [110](113) symmetrical tilt grain boundary

Precisely controlling grain boundary (GB) thermodynamic stability and strength is important for processing nanograined alloys. The segregation-induced stabilization and strengthening GB mechanisms of 20 transition metal elements in Ni Σ11 [110](113) STGB with low interfacial excess energy were clarified from first-principles total-energy calculations in this work. The results indicate that the segregation energy and GB energy are inversely related to the radius difference between TM and matrix Ni atoms. The segregation of 11 elements were identified to enable the Ni Σ11 [110](113) STGB to be stable according to Schuh criterion for GB stability. The electronic mechanism of GB stabilization through TM segregation is mainly due to the less anti-bonding states of Ni-X pairs than those of Ni–Ni pairs in unsegregated GB, from the analysis of crystal orbital Hamiltonian populations. The GB embrittlement resulted from TM segregation is mainly from the mechanical contribution caused by atomic size mismatch between segregation atom and matrix atom. The segregation caused GB strengthening comes from the chemical contribution, which is due to the fact that the segregation of X leads to the formation of stronger Ni-X covalent-like bonds instead of Ni–Ni metallic bonds. This work could provide better understanding on designing high-stable Ni nanograined alloys.