Coulomb Interaction Research Articles

Unconventional pairing in Ising superconductors: application to monolayer NbSe2

Abstract The presence of a non-centrosymmetric crystal structure and in-plane mirror symmetry allows an Ising spin–orbit coupling to form in some two-dimensional materials. Examples include transition metal dichalcogenide superconductors like monolayer NbSe2, MoS2, TaS2, and PbTe2, where a nontrivial nature of the superconducting state is currently being explored. In this study, we develop a microscopic formalism for Ising superconductors that captures the superconducting instability arising from a momentum-dependent spin- and charge-fluctuation-mediated pairing interaction. We apply our pairing model to the electronic structure of monolayer NbSe2, where first-principles calculations reveal the presence of strong paramagnetic fluctuations. Our calculations provide a quantitative measure of the mixing between the even- and odd-parity superconducting states and its variation with Coulomb interaction. Further, numerical analysis in the presence of an external Zeeman field reveals the role of Ising spin–orbit coupling and mixing of odd-parity superconducting state in influencing the low-temperature enhancement of the critical magnetic field.

Energies of an Electron in a One-Dimensional Lattice Using the Dirac Equation: The Coulomb Potential

The energies of an electron in a one-dimensional crystal are studied with both the Schrödinger and Dirac equations using the plane wave expansion method. The crystalline potential sensed by the electron in a cell was calculated by accounting for the Coulombic (electrostatic) interaction between the electron and the surrounding cores (immobile positive ions at the center of the crystal cells). The energies and wave functions of the electron were calculated as a function of four parameters: the period ap of the lattice, the dimension ndim of the matrix in the momentum space, the partition number lpa in which the unit cell is divided to calculate the potential and the number of cores nco that affect the electron. It was found that 8000 cores (surrounding the electron) were needed to reach our convergence criterion. An analytical equation that accurately describes the behavior of the energies in function of the cores that affect the electron was also found. As case studies, the energies for pseudo-lithium and pseudo-graphene were obtained as a first approximation for one-dimensional lattices. Subsequently, the energies of an isolated dimer nanoparticle were also calculated using the supercell method.

Model and Energy Bounds for a Two-Dimensional System of Electrons Localized in Concentric Rings.

We study a two-dimensional system of interacting electrons confined in equidistant planar circular rings. The electrons are considered spinless and each of them is localized in one ring. While confined to such ring orbits, each electron interacts with the remaining ones by means of a standard Coulomb interaction potential. The classical version of this two-dimensional quantum model can be viewed as representing a system of electrons orbiting planar equidistant concentric rings where the kinetic energy may be discarded when one is searching for the lowest possible energy. Within this framework, the lowest possible energy of the system is the one that minimizes the total Coulomb interaction energy. This is the equilibrium energy that is numerically determined with high accuracy by using the simulated annealing method. This process allows us to obtain both the equilibrium energy and position configuration for different system sizes. The adopted semi-classical approach allows us to provide reliable approximations for the quantum ground state energy of the corresponding quantum system. The model considered in this work represents an interesting problem for studies of low-dimensional systems, with echoes that resonate with developments in nanoscience and nanomaterials.

XPS and DFT studies of γ-Al2O3 modified by NO

The modification of γ-Al2O3 after NO treatment and during the NO + H2 reaction was studied using X-ray photoelectron spectroscopy (XPS) and density functional theory. The XPS N1s spectra contain features with binding energies BE = 399.0 and 403.0 eV; the first is preserved, and the second disappears when NO is removed from the gas phase. The features were identified from experimental and modeled O-KLL regions of possible modification products − NAln oxynitrides (n = 3; 4) of the γ-Al2O3(110) surface and adsorbed states. Calculations show that NAln adsorbs NO, forming normal states with a distance to the surface d = 1.32–1.70 Å and distant (d-NO) states (d = 1.91–2.06 Å) in which the spin-polarized NO molecule is retained due to magnetic NAln and Coulomb interaction. An increase in the similarity of the O-KLL spectra in the sequence of NO/γ-Al2O3(110), NO/NAln and d-NO/NAln at an adsorption heat of ∼ 0.53, 1.33 and 1.26 eV, respectively, suggests that the modification includes the formation of NO/NAl4 corresponding to BE = 399.0 eV and d-NO/NAl4, which corresponds to BE = 403.0 eV and, being chemically unbound, is able to leave the surface in the absence of NO in the reaction medium.

Dynamically Favorable Ion Channels Enabled by a Hybrid Ionic-Electronic Conducting Film toward Highly Reversible Zinc Metal Anodes.

Aqueous zinc ion batteries show great promise for future applications due to their high safety and ecofriendliness. However, nonuniform dendrite growth and parasitic reactions on the Zn anode have severely impeded their use. Herein, a hybrid ionic-electronic conducting ink composed of graphene-like carbon nitride (g-C3N4) and conductive polymers (CP) of poly(3,4ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) is introduced to Zn anode using a scalable spray-coating strategy. Notably, the g-C3N4 promotes a screening effect, disrupting the coulombic interaction between the PEDOT+ segments and PSS- chains within CP, thereby reducing interfacial resistance and homogenizing the surface electric field distribution of the Zn anode. Furthermore, the abundant N-containing species and ─SO3 - groups in g-C3N4/CP exhibit strong zincophilicity, which accelerates the diffusion of Zn2+ and disrupts the solvation structure of Zn(H2O)6 2+, thus improving the Zn2+ transfer capability. Consequently, the g-C3N4/CP can powerfully stabilize the Zn2+ flux and thus enable a high coulombic efficiency of 99.47% for 1500 cycles and smooth Zn plating/stripping behaviors more than 3000h at a typical current density of 1mA cm-2. These findings shed new light on the Zn electrodeposition process under the mediation of g-C3N4/CP and offer sustainability considerations in designing more stable Zn-metal anodes with enhanced reversibility.

Novel Quantum States of Exciton-Floquet Composites: Electron-Hole Entanglement and Information.

Coulomb exchange between distinct electron-hole modes, i.e., exciton and Floquet states, in two-dimensional semiconductors is explored. Coherent ultrafast mixing of the exciton and Floquet states under weak optical pumping is investigated through a theoretical description of time-resolved and angle-resolved photoemission spectroscopy (tr-ARPES) in an extended Haldane model that includes the electron-hole Coulomb interaction. Two branches of novel quantum states are found in the form of bosonic exciton-Floquet composites, which result from exchange coupling due to the Coulomb interaction. Furthermore, tr-ARPES could be directly employed for the density matrix element of the biparticle subsystem of photoelectron and hole, and electron-hole entanglement and information could be further explored. This finding suggests a unique platform to study the buildup and dephasing of novel exciton-Floquet composites and to resolve the information carried by them, which would enable the pursuit of new reconfigurable devices based on two-dimensional semiconductors.

Spectral functions of lattice fermions on the honeycomb lattice with Hubbard and long-range Coulomb interactions

Spectral functions of lattice fermions on the honeycomb lattice with Hubbard and long-range Coulomb interactions

Boosting selective Cs+ uptake through the modulation of stacking modes in layered niobate-based perovskites

Selective separation of 137Cs is significant for the sustainable development of nuclear energy and environmental protection, due to its strong radioactivity and long half-life. However, selective capture of 137Cs+ from radioactive liquid waste is challenging due to strong coulomb interactions between the adsorbents and high-valency metal ions. Herein, we propose a strategy to resolve this issue and achieve specific Cs+ ion recognition and separation by modulating the stacking modes of layered perovskites. We demonstrate that among niobate-based perovskites, ALaNb2O7 (A = Cs, H, K, and Li), HLaNb2O7 shows an outstanding selectivity for Cs+ even in the presence of a large amount of competing Mn+ ions (Mn+ = K+, Ca2+, Mg2+, Sr2+, Eu3+, and Zr4+) owing to its suitable void fraction and space shape, brought by the stacking mode of layers. The Cs+ capture mechanism is directly elucidated at molecular level by single-crystal structural analyses and density functional theory calculations. This work not only provides key insights in the design and property optimization of perovskite-type materials for radiocesium separation, but also paves the way for the development of efficient inorganic materials for radionuclides remediation.

Hydrogen-Bonded Ionic Co-Crystals for Fast Solid-State Zinc Ion Storage.

The development of new ionic conductors meeting the requirements of current solid-state devices is imminent but still challenging. Hydrogen-bonded ionic co-crystals (HICs) are multi-component crystals based on hydrogen bonding and Coulombic interactions. Due to the hydrogen bond network and unique features of ionic crystals, HICs have flexible skeletons. More importantly, anion vacancies on their surface can potentially help dissociate and adsorb excess anions, forming cation transport channels at grain boundaries. Here, it is demonstrated that a HIC optimized by adjusting the ratio of zinc salt and imidazole can construct grain boundary-based fast Zn2+ transport channels. The as-obtained HIC solid electrolyte possesses an unprecedentedly high ionic conductivity at room and low temperatures (≈11.2 mScm-1 at 25°C and ≈2.78mScm-1 at -40°C) with ultra-low activation energy (≈0.12eV), while restraining dendrite growth and exhibiting low overpotential even at a high current density (<200mV at 5.0mAcm-2) during Zn symmetric cell cycling. This HIC also allows solid-state Zn||covalent organic framework full cells to work at low temperatures, providing superior stability. More importantly, the HIC can even support zinc-ion hybrid supercapacitors to work, achieving extraordinary rate capability and a power density comparable to aqueous solution-based supercapacitors. This work provides a path for designing facilely prepared, low-cost, and environmentally friendly ionic conductors with extremely high ionic conductivity and excellent interface compatibility.

Experimental and computational insights into oxygen vacancy-rich MoO2-x/N-doped carbon nanowires as high-performance cathode for magnesium batteries and magnesium-lithium hybrid batteries

This work aims to develop efficient cathode materials for magnesium based batteries, which are considered promising next-generation energy storage and conversion devices. One major challenge in magnesium based batteries is the strong Coulomb interaction between magnesium ions and cathode materials, which hinders ion storage and diffusion. To overcome this, we designed and synthesized oxygen vacancy-rich MoO2-x/N-doped carbon nanowires (MoO2-x-NC-NWS). The materials were prepared through a controlled synthesis process, ensuring the incorporation of N-doped carbon and oxygen vacancies, which play crucial roles in improving magnesium ion diffusion and storage. The prepared MoO2-x-NC-NWS demonstrated superior energy storage performance, achieving a capacity of 64 mAh/g in magnesium batteries and 263 mAh/g in magnesium-lithium hybrid batteries at a current density of 50 mA/g. Theoretical calculations further confirmed that oxygen vacancies enhance the diffusion capabilities of magnesium and lithium ions, thereby improving the overall energy storage performance. Therefore, the controllable synthesis of defects such as oxygen vacancies and the development of composite cathode materials are clearly effective strategies for enhancing the performance of magnesium-based battery cathodes. Meanwhile, this rational design of MoO2-based nanostructures provides valuable insights into the development of high-performance cathode materials for magnesium-based energy storage systems.

Robust excitonic light emission in 2D tin halide perovskites by weak excited state polaronic effect

2D perovskites hold immense promise in optoelectronics due to their strongly bound electron-hole pairs (i.e., excitons). While exciton polaron from interplay between exciton and lattice has been established in 2D lead-based perovskites, the exciton nature and behavior in the emerging 2D tin-based perovskites remains unclear. By combining spin-resolved ultrafast spectroscopy and sophisticated theoretical calculations, we reveal 2D tin-based perovskites as genuine excitonic semiconductors with weak polaronic screening effect and persistent Coulomb interaction, thanks to weak exciton-phonon coupling. We determine an excited state exciton binding energy of ~0.18 eV in n = 2 tin iodide perovskites, nearly twice of that in lead counterpart, despite of same large value of ~0.2 eV from steady state measurement. This finding emphasizes the pivotal role of excited state polaronic effect in these materials. The robust excitons in 2D tin-based perovskites exhibit excitation power-insensitive, high-efficiency and color-purity emission, rendering them superior for light-emitting applications.

Cationic-Modified diatomite as a novel carrier Material for enhanced Microbial-Induced carbonate precipitation in soil reinforcement

To address the low loading efficiency of mineralizing bacteria on conventional bio-carriers, a novel microbial carrier (SMD) was developed by cationically modifying diatomite with amino-modifying agents. The modification degree and surface potential of SMD were assessed using FT-IR and Zeta potential analysis, while thermogravimetric analysis and SEM evaluated the immobilization of mineralizing bacteria. The results indicated that SMD successfully grafted abundant –NH2 groups and, due to their protonation characteristics, carried a positive charge in solutions with a pH below 8.26. A significant amount of negatively charged Sporosarcina pasteurii (S.p) was firmly adsorbed onto the surface of SMD through Coulombic interactions. Compared to the unmodified carrier, the calcium carbonate content generated on the SMD surface after microbial-induced carbonate precipitation (MICP) treatment increased from 12.6% to 23.7%. Furthermore, soil reinforcement experiments demonstrated that this innovative bio-carrier significantly enhanced the repair efficiency of large-diameter pores in the soil, outperforming traditional MICP treatments.

Wettability regulation of the electric double-layer structural evolution of complex fluids: Insights into thermodynamic and electrical properties

Understanding the structural evolution at the electrode is essential for accurate prediction of complex fluid applications, where the carbon nanotube is chosen as the carrier of CO2-ionic liquids (ILs) in electroreduction. Then, the electrical double layer with tunable wettability is investigated by molecular dynamics simulations. The competition and cooperation between van der Waals and Coulomb interactions are evaluated by examining the structural and electric characteristics. When an external potential (φ) is initiated, the co-ions are repelled from the electrode and the counter-ions compete with CO2 in the electric double layer (EDL), with different thermodynamics produced by varying the proportion of CO2/ionic liquid. As the solid–liquid interaction parameter (β) increases, more counter-ions aggregate, producing double density peaks for Tf2N− and sharply increasing the density of CO2. With increases in β and φ, the local charge density and local field potential increase, and the EDL thickness decreases. However, the location of the CO2 density layer shifts ahead to the counter-ions, weakening their shielding effect and capacitance. Using a combination of structural analysis, the first and second peaks of Tf2N− of EDL are composed of sulfonyl and trifluoromethyl, respectively. As a response, the steric hindrance of CO2 decreases, and more molecules migrate to the surface in a parallel orientation. The structural evolution is quantitatively evaluated in terms of the entropy, results show that the orientation transition is prominent in structural evolution. The coupling relation between thermodynamic and electrical properties plays a pivotal role in determining the structural evolution of complex mixtures, and these findings could benefit the advancement of ILs-based CO2 electroreduction and other complex fluid applications.

A study of the electrostatic properties of the interiors of low-mass stars: Possible implications for the observed rotational properties

Context. In the partially ionized material of stellar interiors, the strongest forces acting on electrons and ions are the Coulomb interactions between charges. The dynamics of the plasma as a whole depend on the magnitudes of the average electrostatic interactions and the average kinetic energies of the particles that constitute the stellar material. An important question is how these interactions of real gases are related to the observable stellar properties. Specifically, the relationships between rotation, magnetic activity, and the thermodynamic properties of stellar interiors are still not well understood. These connections are crucial for understanding and interpreting the abundant observational data provided by space-based missions, such as Kepler/K2 and TESS, and the future data from the PLATO mission. Aims. In this study, we investigate the electrostatic effects within the interiors of low-mass main sequence (MS) stars. Specifically, we introduce a global quantity, a global plasma parameter, which allows us to compare the importance of electrostatic interactions across a range of low-mass theoretical models (0.7 − 1.4 M⊙) with varying ages and metallicities. We then correlate the electrostatic properties of the theoretical models with the observable rotational trends on the MS. Methods. We use the open-source 1D stellar evolution code MESA to compute a grid of main-sequence stellar models. Our models span the log g − Teff space of a set of 66 Kepler main-sequence stars. Results. We identify a correlation between the prominence of electrostatic effects in stellar interiors and stellar rotation rates. The variations in the magnitude of electrostatic interactions with age and metallicity further suggest that understanding the underlying physics of the collective effects of plasma can clarify key observational trends related to the rotation of low-mass stars on the MS. These results may also advance our understanding of the physics behind the observed weakened magnetic braking in stars.

Superconductivity and spin density wave in AA stacked bilayer graphene

This work theoretically analyzes electronic ordering in AA-stacked bilayer graphene and the role of the Coulomb interaction in these many-body phenomena. Using the random phase approximation to account for screening, we find intra-layer effective interactions to be much stronger than inter-layer interactions; under certain circumstances, the latter may also become attractive. At zero doping, the Coulomb repulsion stabilizes the spin-density wave state, with a Néel temperature in the tens of Kelvin. While dominant in the undoped system, the spin-density wave is destroyed by sufficiently strong doping and a superconducting phase emerges. We find that the effective Coulomb inter-layer interaction can give rise to superconductivity. However, the corresponding critical temperature is negligibly small, and phonon-mediated attraction must be introduced to observe it. Strong intra-layer repulsion suppresses order parameters that couple two intra-layer electrons. We point out a possible superconducting state with finite Cooper pair momentum.

Establishing the temperature and orientation dependence of the threshold displacement energy in ThO2 via molecular dynamics simulations

ThO2 is a promising fuel for next-generation nuclear reactors. As a critical quantity measuring its radiation tolerance, the dependence of the threshold displacement energy on temperature and crystal orientation in ThO2 is unclear and established using comprehensive molecular dynamics simulations in this work. For both Th and O primary knock-on atoms (PKAs), the thresholds, denoted as EdTh and EdO, respectively, are calculated using two different interatomic potentials. Similar temperature and orientation dependence are observed, albeit with some quantitative differences. While on average over all orientations, higher energy is required for Th PKAs than O PKAs to displace atoms, the polar-averaged EdTh is significantly lower than that for EdO. Further, EdTh and EdO show different crystal orientation dependence and temperature dependence. Notably, the cubic symmetry in the fluorite structure is followed by EdTh, but does not hold for EdO because of the existence of two sublattices. The much higher average EdO than EdTh and their different temperature dependence are interpreted by the distinct recombination rates of Th and O Frenkel pairs in thermal spikes, resulting from the substantially lower migration barriers of O vacancies and interstitials. The recombination of O vacancies and interstitials, both of which are charged, is further enhanced by the Coulomb interaction at small Frenkel pair separations. The new findings are discussed for their generality in fluorite-structured oxides by comparing the results in ThO2 and UO2.

Pairing correlation of the kagome-lattice Hubbard model with the nearest-neighbor interaction

Abstract A recently discovered family of kagome lattice materials, AV3Sb5 (A = K,Rb,Cs), has attracted great interest, especially in the debate over their dominant superconducting pairing symmetry. To explore this issue, we study the superconducting pairing behavior within the kagome-lattice Hubbard model through the constrained path Monte Carlo method. It is found that doping around the Dirac point generates a dominant next-nearest-neighbor-d pairing symmetry driven by on-site Coulomb interaction U. However, when considering the nearest-neighbor interaction V, it may induce nearest-neighbor-p pairing to become the preferred pairing symmetry. Our results provide useful information to identify the dominant superconducting pairing symmetry in the AV3Sb5 family.

Theoretical study of differential cross sections for the ionization of helium by fast proton impact

Abstract We present the angular distribution of the ejected electron for single ionization of He by fast proton impact. A four-body formalism of the three-Coulomb wave is applied to calculate the triple differential cross sections at several impact energies in the scattering, perpendicular and azimuthal planes. Moreover, the three-body formalism of three-Coulomb, two-Coulomb and first Born approximation models has also been used to study the many-body effect on electron emission and the validity of the models. In the three-Coulomb wave model, the final state wave function incorporates distortion due to the three-body mutual Coulombic interaction. In this formalism, we use an uncorrelated and correlated Born initial state, which consists of a plane wave for the incoming projectile times a two-electron bound state wavefunction of the helium atom representing the 1s2(1S) state. But, in the case of the three-body formalism, the initial state wavefunction consists of a long-range Coulomb distortion for the incoming projectile and one active electron of the He atom described by the Roothaan–Hartree–Fock wavefunction. The structure with a single or two peaks with unequal intensity is observed in the angular distributions of the triple differential cross sections for the different kinematic conditions. In addition, the influence of static electron correlations is investigated using different bound state wavefunctions for the ground state of the He target. In the four-body formalism, the present computations are very fast by reducing a nine-dimensional integral to a two-dimensional real integral. Despite the simplicity and speed of the proposed quadrature, the comparison shows that the obtained results are in reasonable agreement with the experiment and are compatible with those of other theories.

A Universal Strategy to Enhance Polarization Performance and Anode Reversal Tolerance by Polyaniline-Coated Carbon Support for Proton Exchange Membrane Fuel Cells.

Anode cell reversal typicallyleads to severe carbon corrosion and catalyst layer collapse, which significantly compromises the durability of proton exchange membrane fuel cells. Herein, three types of commercial carbon supportswith various structures are facilely coated by polyaniline (PANI) and subsequently fabricated into reversal-tolerant anodes (RTAs). Consequently, the optimized PANI-coated catalyst RTAs demonstrate enhanced polarization performance and improved reversal tolerance compared to their uncoated counterparts, thus confirming the universality of this coating strategy. Essentially, the surface engineering introduced by PANI coating incorporates abundant N-groups and enhances coulombic interactions with ionomer side chains, which in turn reduces lower carbon exposure, promotes more uniform Pt deposition, and ensures better ionomer distribution. Accordingly, the membrane-electrode-assembly containing the Pt/PANI/XC-72R-1+IrO2 RTA presents a 100mV (at 2500mAcm-2) polarization performance improvement and 26-fold reduction in the degradation rate compared to theuncoated counterpart. This work provides a universal strategy for developing durable anodes and lays the groundwork for the practical fabrication of high-performance, low-degradation RTA.

Rydberg excitons in cuprous oxide: A two-particle system with classical chaos.

When an electron in a semiconductor gets excited to the conduction band, the missing electron can be viewed as a positively charged particle, the hole. Due to the Coulomb interaction, electrons and holes can form a hydrogen-like bound state called the exciton. For cuprous oxide, a Rydberg series up to high principle quantum numbers has been observed by Kazimierczuk et al. [Nature 514, 343 (2014)] with the extension of excitons up to the μm-range. In this region, the correspondence principle should hold and quantum mechanics turn into classical dynamics. Due to the complex valence band structure of Cu2O, classical dynamics deviates from a purely hydrogen-like behavior. The uppermost valence band in cuprous oxide splits into various bands resulting in yellow and green exciton series. Since the system exhibits no spherical symmetry, the angular momentum is not conserved. Thus, the classical dynamics becomes non-integrable, resulting in the possibility of chaotic motion. Here, we investigate the classical dynamics of the yellow and green exciton series in cuprous oxide for two-dimensional orbits in the symmetry planes as well as fully three-dimensional orbits. Our analysis reveals substantial differences between the dynamics of the yellow and green exciton series. While it is mostly regular for the yellow series, large regions in phase space with classical chaos do exist for the green exciton series.