Antisymmetric Band Research Articles

High-Temperature Superconductivity in La3Ni2O7

Motivated by the recent discovery of high-temperature superconductivity in bilayer La3Ni2O7 under pressure, we study its electronic properties and superconductivity due to strong electron correlation. Using the inversion symmetry, we decouple the low-energy electronic structure into block-diagonal symmetric and antisymmetric sectors. It is found that the antisymmetric sector can be reduced to a one-band system near half filling, while the symmetric bands occupied by about two electrons are heavily overdoped individually. Using the strong coupling mean field theory, we obtain strong superconducting pairing with B 1g symmetry in the antisymmetric sector. We propose that due to the spin-orbital exchange coupling between the two sectors, B 1g pairing is induced in the symmetric bands, which in turn boosts the pairing gap in the antisymmetric band and enhances the high-temperature superconductivity with a congruent d-wave symmetry in pressurized La3Ni2O7.

Time-Dependent Demineralization of Tilapia (Oreochromis niloticus) Bones Using Hydrochloric Acid for Extracellular Matrix Extraction.

Tilapia (Oreochromis niloticus) is a widely cultivated fish in tropical and subtropical regions such as the Philippines, generating substantial waste during processing, including bones that are a valuable source of extracellular matrix (ECM). However, the extraction of ECM from fish bones requires an essential step of demineralization. This study aimed to assess the efficiency of tilapia bone demineralization using 0.5 N HCl at different time durations. By evaluating the residual calcium concentration, reaction kinetics, protein content, and extracellular matrix (ECM) integrity through histological analysis, composition assessment, and thermal analysis, the effectiveness of the process was determined. Results revealed that after 1 h of demineralization, the calcium and protein contents were 1.10 ± 0.12% and 88.7 ± 0.58 μg/mL, respectively. The study found that after 6 h, the calcium content was almost completely removed, but the protein content was only 51.7 ± 1.52 μg/mL compared to 109.0 ± 1.0 μg/mL in native bone tissue. Additionally, the demineralization reaction followed second-order kinetics with an R2 value of 0.9964. Histological analysis using H&E staining revealed a gradual disappearance of the basophilic components and the emergence of lacunae, which can be attributed to decellularization and mineral content removal, respectively. As a result, organic components such as collagen remained in the bone samples. ATR-FTIR analysis showed that all demineralized bone samples retained collagen type I markers, including amide I, II, and III, amides A and B, and symmetric and antisymmetric CH2 bands. These findings provide a route for developing an effective demineralization protocol to extract high-quality ECM from fish bones, which could have important nutraceutical and biomedical applications.

Flexural Wave Propagation in a Double-Beam System Interconnected by Local Resonators with Two Degrees of Freedom

The flexural band gaps in a double-beam system on elastic foundations periodically interconnected by local resonators with two degrees of freedom were investigated using the plane wave expansion method. The transmission property of the finite periodic system was examined by the finite-element method to verify the existence of the band gaps. The mechanism of band gap formation was further studied according to the eigenmodes at the edges of band gaps and the transverse deformation patterns. The technique of broadening the band gaps was also proposed. The results indicated that significant attenuation still appears outside the band gaps for the heterolateral transmission due to the counteraction of the approximate symmetric and antisymmetric flexural bands. The band gaps can be effectively broadened, and the propagating waves are even completely eliminated in the last pass band by only adding a spring. It was also observed that increasing the distance between the left and right attached points and the gravity of the resonator gradually from the asymmetric distribution to the symmetric distribution makes two band gaps coupled to form a superwide gap. The presented results emphasize the promising potential of the double-beam system in controlling the propagation of the flexural wave.

Acoustic computing: At tunable pseudospin-1 Hermitian Dirac-like cone.

Hermitian Dirac-like cones are proposed for creating acoustic logic gates herein. The predictive phenomenon of creating Dirac-like cones near a bipolar antisymmetric deaf band was found to be useful for acoustic computing of Boolean algebra. Unlike previous approaches, Dirac-like cone creates exclusive opportunity to perform all possible Boolean algebra computation with valid inputs. The phenomenon is demonstrated in two-dimensional phononic crystals (PnCs), consisting of tunable square columns in air media. By predictive tuning of the deaf bands, a triply to doubly degenerated Dirac-like cone is reported to form and is particularly useful for acoustic computing. It is only possible when a bottom band has a negative curvature that is lifted from a nearby doubly degenerated band with positive curvature, which is again degenerated with a deaf band. On the contrary, similar computing possibilities are difficult when the bottom band degenerates with the deaf band and the top band is lifted. Using these phenomena, acoustic logic gates are designed to perform Boolean algebra through AND, NAND, OR, and NOR gate operations. A simple one degree of freedom system and a complex six degrees of freedom system are proposed and demonstrated in which simple rotation of the PnCs activates a specific gate.

Mechanism of antisymmetric spin polarization in centrosymmetric multiple- Q magnets based on effective chiral bilinear and biquadratic spin cross products

We investigate how to engineer an antisymmetric spin-split band structure under spin density waves with finite ordering wave vectors in centrosymmetric systems without the relativistic spin-orbit coupling. On the basis of a perturbative analysis for the spin-charge coupled model in centrosymmetric itinerant magnets, we show that nonzero chiral-type bilinear and biquadratic spin cross products in momentum space under the magnetic orderings are related to an antisymmetric spin polarization in the electronic band structure. We apply the derived formula to the single-$Q$ cycloidal spiral and double-$Q$ noncoplanar states including the meron-antimeron and skyrmion crystals. Our results present a clue to realize a giant antisymmetric spin splitting driven by magnetic phase transitions in the centrosymmetric lattice structures without the spin-orbit coupling.

Simultaneous Dirac-like Cones at Two Energy States in Tunable Phononic Crystals: An Analytical and Numerical Study

Simultaneous occurrence of Dirac-like cones at the center of the Brillouin zone (Γ) at two different energy states is termed Dual-Dirac-like cones (DDC) in this article. The occurrence of DDC is a rare phenomenon. Thus, the generation of multiple Dirac-like cones at the center of the Brillouin zone is usually non-manipulative and poses a challenge to achieve through traditional accidental degeneracy. However, if predictively created, DDC will have multiple engineering applications with acoustics and vibration. Thus, the possibilities of creating DDC have been identified herein using a simple square periodic array of tunable square phononic crystals (PnCs) in air media. It was found that antisymmetric deaf bands may play critical roles in tracking the DDC. Hence, pivoting on the deaf bands at two different energy states, an optimized tuning parameter was found to achieve Dirac-like cones at two distinct frequency states, simultaneously. Orthogonal wave transport identified as key Dirac phenomena was achieved at two frequencies, herein. It was identified that beyond the Dirac-like cone, the Dirac phenomena remain dominant when a doubly degenerated state created by a top band with positive curvature and a near-flat deaf band are lifted from a bottom band with negative curvature. Utilizing a mechanism of rotating the PnCs near a fixed deaf band, frequencies are tracked to form the DDC, and orthogonal wave transport is demonstrated. Exploiting the dispersion behavior, unique acoustic phenomena, such as ballistic wave transmission, pseudo diffusion and acoustic cloaking are also demonstrated at the Dirac frequencies using numerical simulation. The proposed tunable acoustic PnCs will have important applications in acoustic and ultrasonic imaging, waveguiding and even acoustic computing.

Studies of a new-style resonator to control electro-mechanical coupling bandgap of a locally resonant piezoelectric/elastic phononic crystal double-layer nonlocal nanobeam

The paper proposed a model of a locally resonant (LR) piezoelectric/elastic phononic crystal (PC) nanobeam with periodically attached “spring-mass” resonator and additional spring between upper and lower nanobeams, as well as horizontal spring between mass and foundation. Euler beam theory and nonlocal piezoelectricity theory are coupled and introduced to plane wave expansion (PWE) method to calculate the band structures of such a model with different parameters. Numerical results and further analysis demonstrate that all the bands of double-layer nanobeam can be divided into symmetric and antisymmetric ones. Adding additional and horizontal springs play a role in control the symmetric and antisymmetric bands respectively, which make wider band gaps be opened than corresponding single-layer nanobeam. Moreover, the change of parameters of electro-mechanical coupling fields and resonator can be applied to effectively control the starting frequencies and widths of band gaps, which can provide a theoretical basis for active control of vibration. Effects of geometric and non-dimensional nonlocal parameters on band gaps are also discussed. All the studies are expected to be applied to actively control vibration propagation in the field of nano electro-mechanical system (NEMS).

Infrared spectra of complex organic molecules in astronomically relevant ice mixtures

Context. In the near future, high spatial and spectral infrared (IR) data of star-forming regions obtained by the James Webb Space Telescope may reveal new solid-state features of various species, including more intriguing classes of chemical compounds. The identification of complex organic molecules (COMs) in the upcoming data will only be possible when laboratory IR ice spectra of these species under astronomically relevant conditions are available for comparison. For this purpose, systematic series of laboratory measurements are performed, providing high-resolution IR spectra of COMs. Here, spectra of pure methylamine (CH3NH2) and methylamine-containing ices are discussed. Aims. The work is aimed at characterizing the mid-IR (500–4000 cm−1, 20–2.5 μm) spectra of methylamine in pure and mixed ices to provide accurate spectroscopic data of vibrational bands that are most suited to trace this species in interstellar ices. Methods. Fourier transform infrared spectroscopy is used to record spectra of CH3NH2 in the pure form and mixed with H2O, CH4, and NH3, for temperatures ranging from 15 to 160 K. The IR spectra in combination with HeNe laser (632.8 nm) interference data of pure CH3NH2 ice was used to derive the IR band strengths of methylamine in pure and mixed ices. Results. The refractive index of amorphous methylamine ice at 15 K was determined as being 1.30 ± 0.01. Accurate spectroscopic information and band strength values are systematically presented for a large set of methylamine-containing ices and different temperatures. Selected bands are characterized and their use as methylamine tracers is discussed. The selected bands include the following: the CH3 antisymmetric stretch band at 2881.3 cm−1 (3.471 μm), the CH3 symmetric stretch band at 2791.9 cm−1 (3.582 μm), the CH3 antisymmetric deformation bands, at 1455.0 and 1478.6 cm−1 (6.873 and 6.761 μm), the CH3 symmetric deformation band at 1420.3 cm−1 (7.042 μm), and the CH3 rock at 1159.2 cm−1 (8.621 μm). Using the laboratory data recorded in this work and ground-based spectra of ices toward YSOs (Young Stellar Objects), upper-limits for the methylamine ice abundances are derived. In some of these YSOs, the methylamine abundance is less than 4% relative to H2O.

Origin of the ν=1/2 fractional quantum Hall effect in wide quantum wells

The nature of the fractional quantum Hall effect at $\ensuremath{\nu}=1/2$, observed in wide quantum wells almost three decades ago, is still under debate. Previous studies have investigated it using the variational Monte Carlo method, which assumes that the transverse wave function and the gap between the symmetric and antisymmetric subbands obtained in a local density approximation at zero magnetic field remain valid even at high perpendicular magnetic fields; this method also ignores the effect of Landau level mixing. We develop in this work a three-dimensional fixed-phase diffusion Monte Carlo method, which gives, in a single framework, the total energies of various candidate states in a finite width quantum well, including Landau level mixing, directly in a large magnetic field. This method can be applied to one-component states and also to two-component states in the limit where the symmetric and antisymmetric bands are nearly degenerate. Our three-dimensional fixed-phase diffusion Monte Carlo calculations find that the one-component composite-fermion Fermi sea and the one-component Pfaffian states are very close in energy for a range of quantum-well widths and densities, suggesting that the observed 1/2 fractional quantum Hall state in wide quantum wells is likely to be the one-component Pfaffian state. We hope that this will motivate further experimental studies of this state.

Bottom-up design of spin-split and reshaped electronic band structures in antiferromagnets without spin-orbit coupling: Procedure on the basis of augmented multipoles

We propose an efficient microscopic design procedure of electronic band structures having intrinsic spin and momentum dependences in spin-orbit-coupling free antiferromagnets. Our bottom-up design approach to creating desired spin-split and reshaped electronic band structures could result in further findings of practical spin-orbit-coupling free materials exhibiting a giant spin-dependent and/or nonreciprocal transport, magnetoelectric and elastic responses, and so on, as a consequence of such band structures. We establish a systematic guideline to construct symmetric/antisymmetric spin-split and antisymmetrically deformed spin-independent band structures in spin-orbit-coupling free systems by using two polar multipole degrees of freedom, i.e., electric and magnetic toroidal multipoles. The two polar multipoles constitute a complete set and describe arbitrary degrees of freedom in the hopping Hamiltonian, whose onsite and offsite degrees of freedom in a cluster are described as the so-called cluster and bond multipoles, respectively, and another degree of freedom connecting between clusters is expressed as momentum multipoles. By using these multipole descriptions, we elucidate simple microscopic conditions to realize intrinsic band deformations in magnetically ordered states: The symmetric spin splitting is realized in collinear magnets when cluster and bond multipoles contain the same symmetry of multipoles. The antisymmetric spin splitting occurs in noncollinear antiferromagnets when a bond-type magnetic toroidal multipole is present. Furthermore, the antisymmetric band deformation with spin degeneracy is realized in noncoplanar antiferromagnets. We exemplify three lattice systems formed by a triangle unit, triangular, kagome, and breathing kagome structures, to demonstrate the band deformations under the magnetic ordering. On the basis of the proposed procedure, we list up various candidate materials showing intrinsic band deformations in accordance with MAGNDATA, magnetic structures database.

Spontaneous antisymmetric spin splitting in noncollinear antiferromagnets without spin-orbit coupling

We propose a realization of an antisymmetric spin-split band structure through magnetic phase transitions without spin-orbit coupling. It enables us to utilize for a variety of magnetic-order-driven cross-correlated and nonreciprocal transport phenomena as similar to those in the spin-orbit-coupling oriented systems. We unveil its general condition as an emergence of a bond-type magnetic toroidal multipole (polar tensor) in the triangular unit with the noncollinear 120$^{\circ}$-AFM structures. By using the concept of augmented multipoles, we systematically analyze the phenomena in terms of an effective multipole coupling. Our multipole description is ubiquitously applied to any trigonal and hexagonal structures including the triangular, kagome, and breathing kagome structures, which provides how to design and engineer materials with a giant antisymmetric spin splitting and its physical responses even without the spin-orbit coupling.

Cooperative Capture of Uranyl Ions by a Carbonyl-Bearing Hierarchical-Porous Cu-Organic Framework.

To efficiently capture the toxic uranyl ions (UO2 2+ ), a new hierarchical micro-macroporous metal-organic framework was prepared under template-free conditions, featuring interconnected multi-nanocages bearing carbonyl groups derived from a semi-rigid ligand. The material exhibits an unusually high UO2 2+ sorption capacity of 562 mg g-1 , which occurs in an intriguing two-steps process, on the macropore-based crystal surface and in the inner nanocages. Notably, the latter is attributed to the cooperative interplay of the shrinkage of the host porous framework induced by uranyl accommodation and the free carbonyl coordination sites, as shown by both single-crystal X-ray diffraction and a red-shift of the infrared [O=UVI =O]2+ antisymmetric vibration band.

Cooperative Capture of Uranyl Ions by a Carbonyl‐Bearing Hierarchical‐Porous Cu–Organic Framework

AbstractTo efficiently capture the toxic uranyl ions (UO22+), a new hierarchical micro‐macroporous metal–organic framework was prepared under template‐free conditions, featuring interconnected multi‐nanocages bearing carbonyl groups derived from a semi‐rigid ligand. The material exhibits an unusually high UO22+ sorption capacity of 562 mg g−1, which occurs in an intriguing two‐steps process, on the macropore‐based crystal surface and in the inner nanocages. Notably, the latter is attributed to the cooperative interplay of the shrinkage of the host porous framework induced by uranyl accommodation and the free carbonyl coordination sites, as shown by both single‐crystal X‐ray diffraction and a red‐shift of the infrared [O=UVI=O]2+ antisymmetric vibration band.

Quantum Dynamics of Carbon Dioxide Encapsulated in the Cages of the sI Clathrate Hydrate: Structural Guest Distributions and Cage Occupation

We perform quantum multiconfiguration time-dependent Hartree calculations for the two cages of the sI CO2 clathrate hydrate, and we report, for first time, results on the translational, rotational, and vibrational states. The potential surface is constructed by the semiempirical SPC/E water model and pairwise additive interactions between the CO2 molecule and all water molecules forming each cage, while a spectroscopic-determined potential is used for the CO2 monomer. The exact kinetic energy operator is derived for the linear CO2 in the cage, and the potential energy operator is adapted to combined mode schemes, chosen adequately in order to obtain the desired product representation. The rotational ability of the CO2 is hindered in the small cavities (512), while in the large cage (51262) translational and rotational degrees of freedom are highly coupled. By analyzing the corresponding T-R eigenstates, we established a connection with experimental X-ray measurements on the orientation of the CO2 molecule in the two cages. Further, vibrational excitations of the fundamental symmetric and antisymmetric stretch modes, their overtones, and combination bands are computed from 7D quantum calculations. We found significant frequency shifts, which are comparable to those observed in the double-peak profile of the experimentally recorded infrared spectra, for the CO2 molecule trapped in the small and large cages of the sI clathrate hydrate. Such good agreement, with the data from recent spectroscopic studies of carbon dioxide clathrate hydrate at low temperatures, indicates a single occupancy of the sI structure cages, allowing an assessment of the theoretical approaches employed.

Band structure and related electronic properties of YxIn1−xN ternary system

Based on a pseudopotential formalism under the virtual crystal approximation, a theoretical study is carried out on the electronic band structure and derived properties of YxIn1−xN ternary system for the hypothetical zinc-blende phase. Features such as direct and indirect energy band gaps and electron effective mass have been calculated. Besides, the ionicity of the alloy system under load has been discussed in terms of the antisymmetric band gap. Generally, our results agree well with the available experimental and previously published theoretical data. The alloy composition dependence of the band parameters of interest has been examined.

Structure, Energy, and Vibrational Frequencies of Oxygen Allotropes On (n ≤ 6) in the Covalently Bound and van der Waals Forms: Ab Initio Study at the CCSD(T) Level.

Recent experiments on the UV and electron beam irradiation of solid O2 reveals a series of IR features near the valence antisymmetric vibration band of O3 which are frequently interpreted as the formation of unusual On allotropes in the forms of weak complexes or covalently bound molecules. In order to elucidate the question of the nature of the irradiation products, the structure, relative energies, and vibrational frequencies of various forms of On (n = 1-6) in the singlet, triplet, and, in some cases, quintet states were studied using the CCSD(T) method up to the CCSD(T,full)/cc-pCVTZ and CCSD(T,FC)/aug-cc-pVTZ levels. The results of calculations demonstrate the existence of stable highly symmetric structures O4 (D3h), O4 (D2d), and O6 (D3d) as well as the intermolecular complexes O2·O2, O2·O3, and O3·O3 in different conformations. The calculations show that the local minimum corresponding to the O3···O complex is quite shallow and cannot explain the ν3 band features close to 1040 cm(-1), as was proposed previously. For the ozone dimer, a new conformer was found which is more stable than the structure known to date. The effect of the ozone dimer on the registered IR spectra is discussed.

The activity of convectively coupled equatorial waves in CMIP3 global climate models

This study evaluates the convectively coupled equatorial waves in ten coupled general circulation models (GCMs) in the twentieth century experiment from the Coupled Model Intercomparison Project phase 3 of the World Climate Research Programme. The antisymmetric bands in all GCMs are weaker than in observations, and the mixed Rossby-gravity (MRG) wave seems to be a mixture of the equatorial Rossby (ER) and tropical depression-type (TD-type) waves rather than a mixture of the ER and inertiogravity waves found in observations. The simulated TD-type wave is more organized than in observations with a quasilinear wavenumber–frequency relationship. In most GCMs, the two observed activity centers of the MRG and TD-type waves over the southern Indian Ocean and the southwestern Pacific cannot be separated; only one wave activity center is found over the Maritime Continent. The observed northwestward propagation of the TD-type wave over the western North Pacific is also not well simulated in the GCMs. The simulated active season of the MRG and TD-type waves over the northern hemisphere during the boreal summer and fall is much shorter than in observations. The models from CCSR utilizing the Pan and Randall scheme with the convection suppression simulate the realistic Kelvin wave activity with the maximum activity near the equator, while the wave activities filtered for the Kelvin wave in the other GCMs are similar to the extratropical Rossby wave with the maximum activity at higher latitudes. Likewise, only these two models produce a realistic seasonal cycle of the Kelvin wave activity.

Theoretical and experimental evidence of level repulsion states and evanescent modes in sonic crystal stubbed waveguides

The complex band structures calculated using the extended plane wave expansion (EPWE) reveal the presence of evanescent modes in periodic systems, never predicted by the classical methods, providing novel interpretations of several phenomena as well as a complete picture of the system. In this work, we theoretically and experimentally observe that in the ranges of frequencies where a deaf band is traditionally predicted, an evanescent mode with excitable symmetry appears, changing drastically the interpretation of the transmission properties. On the other hand, the simplicity of the sonic crystals in which only the longitudinal polarization can be excited is used to interpret, without loss of generality, the level repulsion between symmetric and antisymmetric bands in sonic crystals as the presence of an evanescent mode connecting both repelled bands. These evanescent modes, obtained using EPWE, explain both the attenuation produced in this range of frequencies and the transfer of symmetry from one band to the other in good agreement with both experimental results and multiple scattering predictions. Thus, the evanescent properties of the periodic system have been revealed to be necessary for the design of new acoustic and electromagnetic applications based on periodicity.

Level repulsion states and cavity modes excited by evanescent waves in sonic crystals waveguides

The relevance of the evanescent modes in sonic crystals is theoretically and experimentally reported in this work. The complex bands structure, kω, calculated using the extended plane wave expansion reveals the presence of evanescent modes in these systems, never predicted by the traditional usual numerical ω(k⃗) methods. The interpretation of the evanescent modes introduces novel explanations of the deaf bands as well as of the level repulsion states in antisymmetric periodic systems. In this work we observe that in the ranges of frequencies, where a deaf band is traditionally predicted, an evanescent mode with the excitable symmetry appears changing drastically the transmission properties. On the other hand, the simplicity of the sonic crystals in which only the longitudinal polarization can be excited is used here to interpret, without loss of generality, the level repulsion between symmetric and antisymmetric bands in sonic crystals as the presence of an evanescent mode connecting both repelled bands. These evanescent modes explain both the attenuation produced in this range of frequencies and the transfer of symmetry from one band to the other. The experimental evidence of the level repulsion and the evanescent coupling are in very good agreement with the theoretical predictions.

An Altered Mode of Calcium Coordination in Methionine-Oxidized Calmodulin

Oxidation of methionine residues in calmodulin (CaM) lowers the affinity for calcium and results in an inability to activate target proteins fully. To evaluate the structural consequences of CaM oxidation, we used infrared difference spectroscopy to identify oxidation-dependent effects on protein conformation and calcium liganding. Oxidation-induced changes include an increase in hydration of α-helices, as indicated in the downshift of the amide I′ band of both apo-CaM and Ca 2+-CaM, and a modification of calcium liganding by carboxylate side chains, reflected in antisymmetric carboxylate band shifts. Changes in carboxylate ligands are consistent with the model we propose: an Asp at position 1 of the EF-loop experiences diminished hydrogen bonding with the polypeptide backbone, an Asp at position 3 forms a bidentate coordination of calcium, and an Asp at position 5 forms a pseudobridging coordination with a calcium-bound water molecule. The bidentate coordination of calcium by conserved glutamates is unaffected by oxidation. The observed changes in calcium ligation are discussed in terms of the placement of methionine side chains relative to the calcium-binding sites, suggesting that varying sensitivities of binding sites to oxidation may underlie the loss of CaM function upon oxidation.