Electrons Research Articles

Structural, optical, and electronic properties of cerium doped BaTiO3: Experimental study and DFT calculation

The barium titanate Ba1-xCe2x/3TiO3 (BCTx, x = 0, 1, 2 and 3 %) have been produced using the sol-gel process. The impact of cerium concentration on structure and optical properties was examined using techniques such as X-ray diffraction, infrared spectroscopy, Raman spectroscopy and UV–visible spectroscopy. DFT calculation were carried out on BCTx to obtain an extensive comprehension of the relationship between the structure and electronic properties of BCTx. The findings demonstrate a tetragonal structure for BCT0 and a pseudo-cubic for the doped samples. The UV–visible study indicates a successive reduction in bandgap due to vacancies in the A site, lattice defect formation and local bond distortion. For every sample, the electronic band structure showed a direct band gap. The partial density of states (PDOS) revealed that the valence band was dominated by the 2p orbitals of the O atoms. However, the conduction band was formed by the 3d orbitals of the Ti atom.

Polarization-Mode Transformation of the Light Field during Diffraction on Amplitude Binary Gratings

In this paper, a comparative analysis and numerical simulation of operation of two types of amplitude binary gratings (conventional and fork), both in the focal plane and near-field diffraction under illumination by mode beams with different polarization states, were performed. The simulation of the field formation in the focal plane was performed using the Richards–Wolf formalism. The diffraction calculation in the near-field diffraction was performed based on the FDTD method, considering the 3D structure of optical elements. The possibility of multiplying the incident beam in different diffraction orders of binary gratings and the polarization transformation associated with spin–orbit interaction at tight focusing were shown. In this case, various polarization transformations were formed in ±1 diffraction orders of the fork grating due to different signs of the introduced vortex-like phase singularity. The obtained results can be useful for the laser processing of materials and surface structuring.

Spin asymmetry of O 2p –related states in SrTiO3(001)

Atomically clean SrTiO3(001) is characterized by low energy electron diffraction, core level and valence band photoelectron spectroscopy, the latter also with spin resolution. Samples prepared by a sputtering-annealing procedure exhibited in-gap states in the valence band spectra, Ti3+ components in Ti 2p core level spectra and a noticeable spin asymmetry in the 3–9 eV binding energy range, which corresponds to valence states of mainly O 2p character. Upon annealing in oxygen, the spin asymmetry vanishes, accompanied by the intensity decrease of the contribution of titanium low ionization states and of in-gap states, indicating that these three phenomena are mutually connected. The observed spin asymmetry may be generated by indirect exchange mediated by the in-gap states between O 2p orbitals, or by the partial Ti 3d character of these states, which acquire non-zero spin in case of incomplete oxygen coordination.

Biomimetic Electronic Communication of Iodine Doped Single-Atom Fe Site for Highly Active and Stable Dopamine Oxidation.

Rational design of highly active and stable catalysts for dopamine oxidation is still a great challenge. Herein, inspired by the catalytic pocket of natural enzymes, an iodine (I)-doped single Fe-site catalyst (I/FeSANC) is synthesized to mimic the catalytic center of heme enzymes in both geometrical and electronic structures, aiming to enhance dopamine (DA) oxidation. Experimental studies and theoretical calculations show that electronic communication between I and FeN5 effectively modulates the electronic structure of the active site, greatly optimizing the overlap of Fe 3d and O 2p orbitals, thereby enhancing OH adsorption. In addition, the electronic communication induced by iodine doping attenuates the attack of proton hydrogen on the active center, thereby enhancing the stability of I/FeSANC. This work provides new insights into the design of highly active and stable single-atom catalysts and enhances the understanding of catalytic mechanisms for DA oxidation at the atomic scale.

Spectroscopic study of exotic fully-heavy tetraquark states [formula omitted] ([formula omitted])

In this article, we utilize the non-relativistic potential model to investigate the mass spectra of exotic fully-heavy tetraquark states QQQ̄Q̄ (Q∈{c,b}), specifically examining [cc][c̄c̄] and [bb][b̄b̄].We treat these states as diquark–antidiquark bound systems governed by a diquark–antidiquark color Coulomb plus confining linear potential.To determine the masses of the ground state and its radially and orbitally excited states for fully-heavy tetraquark states, we incorporate perturbative spin–spin, spin–orbit and spin–tensor interaction potentials.Our results of masses of nS, nP and nD states of fully heavy tetraquark states are compared with both other theoretical predictions and experimental data.Remarkably, our results closely align with theoretical as well as experimental observations.Furthermore, our findings also support the assignment of JPC quantum numbers to the recently observed structures by ATLAS, LHCb and CMS collaborations, including X(6600), X(6900) and X(7200).

Spin–orbit coupling of the primary body in a binary asteroid system

Spin–orbit coupling of the primary body in a binary asteroid system

Field-free multistate spin–orbit torque devices for programmable image edge recognition circuit

The application of spin–orbit torque (SOT) devices to neuromorphic computing platforms is focused on the development of hardware circuit architectures. However, the inter-device variability, the integration modes of devices and peripheral circuits, and appropriate application scenarios are still unclear, limiting the development of SOT devices in neuromorphic computing. To solve this problem, this paper first proposes a circuit compensation scheme for the difference in resistance values of SOT devices, which solves this variability problem at the circuit level. Moreover, a synergistic scheme with the circuit is developed based on the correspondence between the multistate resistance characteristics of the SOT devices and a convolutional algorithm. To achieve this, a multichannel SOT convolutional kernel circuit architecture is built, which implements an image edge recognition application. Finally, based on a simulation model, an image edge recognition hardware circuit based on our CoPt-SOT devices is implemented, which is capable of performing image edge recognition with an accuracy of 96.33%. This scheme provides technical support and development prospects for SOT devices in neural network hardware applications.

Rapid aqueous-phase dark reaction of phenols with nitrosonium ions: Novel mechanism for atmospheric nitrosation and nitration at low pH.

Dark aqueous-phase reactions involving the nitrosation and nitration of aromatic organic compounds play a significant role in the production of light-absorbing organic carbon in the atmosphere. This process constitutes a crucial aspect of tropospheric chemistry and has attracted growing research interest, particularly in understanding the mechanisms governing nighttime reactions between phenols and nitrogen oxides. In this study, we present new findings concerning the rapid dark reactions between phenols containing electron-donating groups and inorganic nitrite in acidic aqueous solutions with pH levels <3.5. This reaction generates a substantial amount of nitroso- and nitro-substituted phenolic compounds, known for their light-absorbing properties and toxicity. In experiments utilizing various substituted phenols, we demonstrate that their reaction rates with nitrite depend on the electron cloud density of the benzene ring, indicative of an electrophilic substitution reaction mechanism. Control experiments and theoretical calculations indicate that the nitrosonium ion (NO+) is the reactive nitrogen species responsible for undergoing electrophilic reactions with phenolate anions, leading to the formation of nitroso-substituted phenolic compounds. These compounds then undergo partial oxidation to form nitro-substituted phenols through reactions with nitrous acid (HONO) or other oxidants like oxygen. Our findings unveil a novel mechanism for swift atmospheric nitrosation and nitration reactions that occur within acidic cloud droplets or aerosol water, providing valuable insights into the rapid nocturnal formation of nitrogen-containing organic compounds with significant implications for climate dynamics and human health.

Study of Nuclear Magnetic Resonance at Engineering and Medical Universities

The relevance of this study is related to the breadth of the nuclear magnetic resonance (NMR) method application in modern engineering and medical technologies. The purpose of the work is to adapt the material using the NMR method for students of medical, engineering and socio-humanitarian specialties and areas of study at different levels of presentation. The novelty of the research is as follows: the elements of knowledge for explaining the NMR method are highlighted; three levels of NMR explanation are justified and defined – classical and two quantum (qualitative and quantitative). The following methods have been used in the work: analysis and generalization of scientific, educational and methodological literature (on the content of the NMR method, nuclear spectroscopy and magnetic resonance imaging, the main professional educational programs of specialties and areas of study for undergraduate and graduate students of engineering and medical universities); designing the content of educational material; designing teaching methods and methods. Specific results include the development of three levels of NMR study. The classical level is based on the concepts of the magnetic induction vector of a circular current and its rotation around the magnetic induction of a constant magnetic field with a certain frequency, resonant absorption of radio signal energy by the core when their frequencies coincide. Quantum levels of study operate with the concepts of the orbital and magnetic spins of the atomic nucleus, the gyromagnetic ratio, Larmor precession, splitting of the energy levels of the atomic nucleus, the Bohr magnetone, and resonant absorption of energy by the nucleus. The classical level is recommended for students of social and humanitarian fields who do not study pure physics. The quantum qualitative level is recommended for students of specialties and fields of study at medical and engineering universities who do not study quantum physics as a special discipline. For students of engineering specialties related to quantum technologies, and medical specialties “Pharmacy” and “Dentistry”, undergraduates studying medical technology, a quantum quantitative level is recommended. The material of this study is of practical importance in teaching students of engineering and medical universities the physical basics of modern methods and technologies. Keywords: nuclear magnetic resonance, physics course, difficulty levels, engineering university, medical university, production technologies, medical technologies

Anderson impurity mechanism for a multi-level model in δ-Pu

Abstract Electronic correlations and spin–orbit interactions in plutonium create variations in the bonding behavior of each of its allotropes. In δ-Pu, the 5f electrons lie at the tipping point between itinerant and localized behavior which has made the use of mixed-level models successful in describing its mechanical properties. The mechanism for the emergence of a mixed-level model has not yet been understood. We use a series of density functional theory approximations to understand the interactions that create a mixed-level description of δ-Pu which leads to accurate physical properties. With the intersite interactions present in the hybrid functional, we show that a single 5f electron engages in orbital-selective bonding that can be understood with an Anderson impurity picture. The Anderson model gives us a mechanism to understand how the bonding in δ-Pu evolves as a function of the interactions in the material such that we obtain both the accuracy and physics of the multi-level models from ab initio theory.

Vector rogue waves in spin-1 Bose–Einstein condensates with spin–orbit coupling

Abstract We analytically and numerically study three-component rogue waves (RWs) in spin-1 Bose–Einstein condensates with Raman-induced spin–orbit coupling (SOC). Using the multiscale perturbative method, we obtain approximate analytical solutions for RWs with positive and negative effective masses, determined by the effective dispersion of the system. The solutions include RWs with smooth and striped shapes, as well as higher-order RWs. The analytical solutions demonstrate that the RWs in the three components of the system exhibit different velocities and their maximum peaks appear at the same spatiotemporal position, which is caused by SOC and interactions. The accuracy of the approximate analytical solutions is corroborated by comparison with direct numerical simulations of the underlying system. Additionally, we systematically explore existence domains for the RWs determined by the baseband modulational instability (BMI). Numerical simulations corroborate that, under the action of BMI, plane waves with random initial perturbations excite RWs, as predicted by the approximate analytical solutions.

Pressure-induced structural, electronic, and superconducting phase transitions in TaSe3

Abstract TaSe3 has garnered significant research interests due to its unique quasi-one-dimensional crystal structure, which gives rise to distinctive properties. Using crystal structure search and first-principles calculations, we systematically investigated the pressure-induced structural and electronic phase transitions of quasi-one-dimensional TaSe3 up to 100 GPa. In addition to the ambient pressure phase (P21/m-I), we identified three high-pressure phases: P21/m-II, Pnma, and Pmma. For the P21/m-I phase, the inclusion of spin–orbit coupling (SOC) results in significant SOC splitting and changes in the band inversion characteristics. Furthermore, band structure calculations for the three high-pressure phases indicate metallic natures, and the electron localization function suggests ionic bonding between Ta and Se atoms. Our electron–phonon coupling calculations reveal a superconducting critical temperature of approximately 6.4 K for the Pmma phase at 100 GPa. This study provides valuable insights into the high-pressure electronic behavior of quasi-one-dimensional TaSe3.

Single-star Warm-Jupiter Systems Tend to Be Aligned, Even around Hot Stellar Hosts: No T eff–λ Dependency* *This Letter includes data gathered with the 6.5 m Magellan Telescopes located at Las Campanas Observatory, Chile.

The stellar obliquity distribution of warm-Jupiter systems is crucial for constraining the dynamical history of Jovian exoplanets, as the warm Jupiters’ tidal detachment likely preserves their primordial obliquity. However, the sample size of warm-Jupiter systems with measured stellar obliquities has historically been limited compared to that of hot Jupiters, particularly in hot-star systems. In this work, we present newly obtained sky-projected stellar obliquity measurements for the warm-Jupiter systems TOI-559, TOI-2025, TOI-2031, TOI-2485, TOI-2524, and TOI-3972, derived from the Rossiter–McLaughlin effect, and show that all six systems display alignment with a median measurement uncertainty of 13°. Combining these new measurements with the set of previously reported stellar obliquity measurements, our analysis reveals that single-star warm-Jupiter systems tend to be aligned, even around hot stellar hosts. This alignment exhibits a 3.4σ deviation from the T eff–λ dependency observed in hot-Jupiter systems, where planets around cool stars tend to be aligned, while those orbiting hot stars show considerable misalignment. The current distribution of spin–orbit measurements for Jovian exoplanets indicates that misalignments are neither universal nor primordial phenomena affecting all types of planets. The absence of misalignments in single-star warm-Jupiter systems further implies that many hot Jupiters, by contrast, have experienced a dynamically violent history.

Three-dimensional topological crystalline insulator without spin–orbit coupling in nonsymmorphic photonic metacrystal

Abstract By including certain point group symmetry in the classification of band topology, Fu proposed a class of three-dimensional topological crystalline insulators (TCIs) without spin–orbit coupling in 2011. In Fu’s model, surface states (if present) doubly degenerate at Γ ¯ and M ¯ when time-reversal and C 4 symmetries are preserved. The analogs of Fu’s model with surface states quadratically degenerate at M ¯ are widely studied, while surface states with quadratic degeneracy at Γ ¯ are rarely reported. In this study, we propose a three-dimensional TCI without spin–orbit coupling in a judiciously designed nonsymmorphic photonic metacrystal. The surface states of photonic TCIs exhibit quadratic band degeneracy in the (001) surface Brillouin zone (BZ) center ( Γ ¯ point). The gapless surface states and their quadratic dispersion are protected by C 4 and time-reversal symmetries, which correspond to the nontrivial band topology characterized by Z 2 topological invariant. Moreover, the surface states along lines from Γ ¯ to the (001) surface BZ boundary exhibit zigzag feature, which is interpreted from symmetry perspective by building composite operators constructed by the product of glide symmetries with time-reversal symmetry. The metacrystal array surrounded with air possesses high order hinge states with electric fields highly localized at the hinge that may apply to optical sensors. The gapless surface states and hinge states reside in a clean frequency bandgap. The topological surface states emerge at the boundary of the metacrystal and perfect electric conductor (PEC), which provide a pathway for topologically manipulating light propagation in photonic devices.

Engineering of Co/MgO interface with combination of ultrathin heavy metal insertion and post-oxidation for voltage-controlled magnetic anisotropy effect

The voltage-controlled magnetic anisotropy (VCMA) effect in ferromagnet/insulator junctions provides an effective way to manipulate electron spins, which can form the basis of future magnetic memory technologies. Recent studies have revealed that the VCMA effect can be strongly tuned by a process of “interface engineering” exploiting ultrathin heavy metal layers and an electron depletion effect. To further decrease the numbers of electrons, chemical reactions, such as surface oxidation of ferromagnets, may also be an effective way to achieve this depletion. However, the knowledge of combined effect of heavy metal layers and oxidation is still lacking. Here, we demonstrate that dual interfacial engineering using an insertion of heavy metals (Pt or Re) and a post-oxidation process can have a remarkable effect on the perpendicular magnetic anisotropy and the VCMA effect. Interestingly, a strong enhancement of the perpendicular magnetic anisotropy is observed by dual interfacial engineering with Pt insertion, although it does not occur with Pt insertion or surface oxidation alone. Furthermore, even a sign reversal of the additional VCMA effect due to the ultrathin heavy metal layers is observed by utilizing dual interfacial engineering. These findings provide another degree of freedom for designing voltage-controlled spintronic devices and pave the way to interfacial spin–orbit engineering for the VCMA effect.

Spin-dependent Goos-Hänchen shift for electron in single-layered semiconductor microstructure modulated by Rashba spin–orbit coupling

We theoretically investigate Goos-Hänchen effect for electron in single-layered semiconductor microstructure (SLSM) modulated by Rashba spin–orbit coupling (SOC). Due to the SOC effect, GH displacement is obviously dependent on spins, which allows electron spins to be separated in space dimension and results in spin polarization of electrons in semiconductors. Spin polarization ratio is associated with incident energy, incident direction and in-plane wave vector, e.g., it reaches maximum at resonance, but no spin polarization effect appears at normal incidence. In particular, both magnitude and sign of spin polarization ratio are controlled by external electric field or semiconductor-layer thickness, therefore, a manipulable spatial electron-spin splitter is obtained for semiconductor spintronics device applications.

Phase diagram of strongly-coupled Rashba systems

Abstract Motivated by the recent discovery of a possible field-mediated parity switch within the superconducting state of CeRh2As2 [Khim et al., Science 373, 1012 (2021)], we thoroughly investigate the dependence of the superconducting state of a strongly-coupled Rashba mono- and bilayer on internal parameters and an applied magnetic field. The role of interlayer pairing, spin orbit coupling, doping rate and applied magnetic field and their interplay was examined numerically at low temperature within a t-J-like model, uncovering complex phase diagrams and transitions between superconducting states with different symmetry.&amp;#xD;

Chemical vapor deposition assisted the construction of Fe clusters modified single-atom Fe sites for efficient ORR catalysis

Iron-based atomic single-site catalysts are a type of promising catalyst for oxygen reduction reactions. However, these catalysts are still faced with challenges such as insufficient catalytic activity and poor stability. Fe clusters and Fe single atoms were simultaneously loaded on porous carbon using chemical vapor deposition in this study. The aim is to induce the redistribution of electronic clouds on Fe single-atom sites through Fe clusters, improving their adsorption capacity for oxygen reduction reaction intermediates, and thus obtaining highly active catalysts for oxygen reduction reaction. Under alkaline conditions, the ORR activity of FeSA/FeAC@NC (half-wave potential E1/2 of 0.90 VRHE) was significantly higher than that of commercial Pt/C (0.87 VRHE) and FeSA@NC (0.87 VRHE). Furthermore, FeSA/FeAC@NC exhibited exceptional durability, with 97.5% current retention in the i-t stability test for 10,000s. Additionally, the zinc-air battery assembled with FeSA/FeAC@NC showed a power density of 225 mW cm−2 and an energy density of 1082.2 Wh kgZn−1, demonstrating considerable potential for practical applications.

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

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

Effects of magnetic field on the Rashba spin–orbit interaction in an asymmetry quantum well

Effects of magnetic field on the Rashba spin–orbit interaction in an asymmetry quantum well