Search Results (49)

We theoretically study plasmon dispersion within the random-phase approximation in two-dimensional systems, including undoped and doped monolayer graphene at zero and finite temperatures, and hole- and electron-doped monolayer $X\mathrm{Se}$ ($X=\mathrm{In},\mathrm{Ga}$) and disordered two-dimensional electron gas at zero temperature, in the presence of a non-Coulomb interaction of the form $\sim r^{-\eta }$. Our findings show that the parameter $\eta$, which characterizes the non-Coulombic nature of the interaction, strongly affects the dependence of the plasmon frequency on the wave vector in the long-wavelength limit. Furthermore, the carrier density dependence of the plasmon frequency is unaffected by the parameter $\eta$ in this regime. For $\eta =1$, corresponding to the Coulomb case, the well-known results are fully recovered for all systems studied here. Full article

The steady-state quantum dynamics of a compound sample consisting of a semiconductor double-quantum-dot (DQD) system, non-linearly coupled with a leaking superconducting transmission line resonator, is theoretically investigated. Particularly, the transition frequency of the DQD is taken to be equal to the doubled resonator frequency, whereas the inter-dot Coulomb interaction is considered weak. As a consequence, the steady-state quantum dynamics of this complex non-linear system exhibit sudden changes in its features, occurring at a critical DQD-cavity coupling strength, suggesting perspectives for designing on-chip microwave quantum switches. Furthermore, we show that, above the threshold, the electrical current through the double-quantum dot follows the mean photon number into the microwave mode inside the resonator. This might not be the case any more below that critical coupling strength. Lastly, the photon quantum correlations vary from super-Poissonian to Poissonian photon statistics, i.e., towards single-qubit lasing phenomena at microwave frequencies. Full article

The soft-reset process, or a sequence of charge emissions from a floating storage node through a transistor biased in a subthreshold bias condition, is modeled by a master (Kolmogorov–Bateman) equation. The Coulomb interaction energy after each one-charge emission leads to a stepwise potential increase, giving correlated emission rates represented by Boltzmann factors. The governing probability distribution function is a hypoexponential type, and its cumulants describe characteristics of the single-charge Coulomb interaction at room temperature on a mesoscopic scale. The cumulants are further extended into a complex domain. Starting from three fundamental assumptions, i.e., the generation of non-degenerated states due to single-charge Coulomb energy, the Markovian property of each emission event, and the independence of each state, a moment function is identified as a product of mutually prime elements (algebraically termed as prime ideals) comprising the eigenvalues or the lifetimes of the emission states. Then, the algebraic structure of the moment function is found to be highly analogous to that of an integer uniquely factored into prime numbers. Treating the lifetimes as analogs of the prime numbers, two types of zeta functions are constructed. Standard analyses of the zeta functions analogous to the prime number problem or the Riemann Hypothesis are performed. For the zeta functions, the analyticity and poles are specified, and the functional equations are derived. Also, the zeta functions are found to be equivalent to the analytic extension of the cumulants. Finally, between the number of emitted charges and the lifetime, a logarithmic relation analogous to the prime number theorem is derived. Full article

We proposed and investigated a refinement of technology for obtaining Mg-doped LiNbO₃ (LN) crystals by co-doping it with B. LN:Mg (5.0 mol%) is now the most widely used material based on bulk lithium niobate. It is suitable for light modulation and transformation. We found that non-metal boron decreases threshold concentrations of the target dopant in many ways. In addition, we earlier determined that the method of boron introduction into the LN charge strongly affects the LN:B crystal structure. So we investigated the point structural defects of two series of LN:Mg:B crystals obtained by different doping methods, in which the stage of dopant introduction was different. We investigated the features of boron cation localization in LN:Mg:B single crystals. We conducted the study using XRD (X-ray diffraction) analysis. We have confirmed that the homogeneous doping method introduces an additional defect (Mg_V) into the structure of LN:Mg:B single crystals. Vacancies in niobium positions (V_Nb) are formed as a compensator for the excess positive charge of point structural defects. According to model calculations, boron is localized in most cases in the tetrahedron face common with the vacant niobium octahedron from the first layer (V_Nb^IO₆). The energy of the Coulomb interaction is minimal in the LN:Mg:B crystal (2.57 mol% MgO and 0.42 × 10⁻⁴ wt% B in the crystal); it was obtained using the solid-phase doping technology. The solid-phase doping technology is better suited for obtaining boron-containing crystals with properties characteristic of double-doped crystals (LN:Mg:B). Full article

The interest in the modeling of laboratory and astrophysical plasma behavior from mid up to strong non-ideality (NI), e.g., plasma in which a Coulomb interaction becomes dominant, led us to further investigate the optical properties of such systems. An expanded set of results and properties like wave functions, dipole matrix elements, etc., for such systems is presented in this submission. The methodologies of our research, as well as the current and future elements of their applications, are explained. In addition to being helpful to other researchers for achieving a variety of goals, the data from this study could be useful the interdisciplinary fields of machine learning, astrochemistry and fusion physics. The dataset is available online at the repository Figshare. Full article

A systematic simulation study was performed to investigate the interlayer interactions in a 1:1 layered phyllosilicate clay, kaolinite. Atomistic simulations with classical realistic force fields (INTERFACE and ClayFF) were used to examine the influence of the individual non-bonded interactions on the interlayer binding in the kaolinite model system. By switching off selected pairwise interactions in the applied force fields (leaving the intralayer interactions intact), it was confirmed that the tetrahedral–octahedral-type pairwise interactions held the kaolinite plates together and that interlayer hydrogen bonding, modeled by Coulombic forces, played a dominant role in this. Furthermore, it was observed that the number of hydrogen bonds formed had a significant influence on the basal spacing, and thus there was a striking change in the layer–layer interaction strength when there were only two kaolinite plates in the system, rather than several plates, as in real kaolinite particles. Contrary to expectations, the dispersion forces of the studied force fields alone were found to be strong enough to hold the kaolinite plates together. Full article

A derivation of a tight-binding model from Schrödinger formalism for various topologies of position-based semiconductor qubits is presented in the case of static and time-dependent electric fields. The simplistic tight-binding model enables the description of single-electron devices at a large integration scale. The case of two electrostatically Wannier qubits (also known as position-based qubits) in a Schrödinger model is presented with omission of spin degrees of freedom. The concept of programmable quantum matter can be implemented in the chain of coupled semiconductor quantum dots. Highly integrated and developed cryogenic CMOS nanostructures can be mapped to coupled quantum dots, the connectivity of which can be controlled by a voltage applied across the transistor gates as well as using an external magnetic field. Using the anti-correlation principle arising from the Coulomb repulsion interaction between electrons, one can implement classical and quantum inverters (Classical/Quantum Swap Gate) and many other logical gates. The anti-correlation will be weakened due to the fact that the quantumness of the physical process brings about the coexistence of correlation and anti-correlation at the same time. One of the central results presented in this work relies on the appearance of dissipation-like processes and effective potential renormalization building effective barriers in both semiconductors and in superconductors between not bended nanowire regions both in classical and in quantum regimes. The presence of non-straight wire regions is also expressed by the geometrical dissipative quantum Aharonov–Bohm effect in superconductors/semiconductors when one obtains a complex value vector potential-like field. The existence of a Coulomb interaction provides a base for the physical description of an electrostatic Q-Swap gate with any topology using open-loop nanowires, with programmable functionality. We observe strong localization of the wavepacket due to nanowire bending. Therefore, it is not always necessary to build a barrier between two nanowires to obtain two quantum dot systems. On the other hand, the results can be mapped to the problem of an electron in curved space, so they can be expressed with a programmable position-dependent metric embedded in Schrödinger’s equation. The semiconductor quantum dot system is capable of mimicking curved space, providing a bridge between fundamental and applied science in the implementation of single-electron devices. Full article

This article is largely oriented towards the theoretical foundations of the rational design of molecular cells for quantum cellular automata (QCA) devices with optimized properties. We apply the vibronic approach to the analysis of the two key properties of such molecular cells, namely the cell–cell response and energy dissipation in the course of the non-adiabatic switching of the electric field acting on the cell. We consider two kinds of square planar cells, namely cells represented by a two-electron tetrameric mixed valence (MV) cluster and bidimeric cells composed of two one-electron MV dimeric half-cells. The model includes vibronic coupling of the excess electrons with the breathing modes of the redox sites, electron transfer, intracell interelectronic Coulomb repulsion, and also the interaction of the cell with the electric field of polarized neighboring cells. For both kinds of cells, the heat release is shown to be minimal in the case of strong delocalization of excess electrons (weak vibronic coupling and/or strong electron transfer) exposed to a weak electric field. On the other hand, such a parametric regime proves to be incompatible with a strong nonlinear cell–cell response. To reach a compromise between low energy dissipation and a strong cell–cell response, we suggest using weakly interacting MV molecules with weak electron delocalization as cells. From this point of view, bidimeric cells are advantageous over tetrameric ones due to their smaller number of electron transfer pathways, resulting in a lower extent of electron delocalization. The distinct features of bidimeric cells, such as their two possible mutual arrangements (“side-by-side” and “head-to-tail”), are discussed as well. Finally, we briefly discuss some relevant results from a recent ab initio study on electron transfer and vibronic coupling from the perspective of the possibility of controlling the key parameters of molecular QCA cells. Full article

In this work, the two-dimensional fluid models for two types of inductively coupled plasma, Ar/O₂ and Ar/SF₆, are numerically solved by the finite element method. Four interesting phenomena revealed by the simulations are reported: (1) comet-shaped and semi-circle-shaped structures in Ar/O₂ and Ar/SF₆ plasmas, respectively; (2) blue sheaths that surround the two structures; (3) the collapse and dispersion of semi-circle-shaped structures of certain Ar/SF₆ plasma cations and anions when they are observed separately; and (4) the rebuilding of coagulated structures by minor cations in the Ar/SF₆ plasma at the discharge center. From the simulation detail, it was found that the cooperation of free diffusion and negative chemical sources creates the coagulated structure of anions, and the self-coagulation theory is therefore built. The advective and ambipolar types of self-coagulation are put forth to explain the co-existence of blue sheath and internal neutral plasma, among which the advective type of self-coagulation extends the Bohm’s sheath theory of cations to anions, and the ambipolar type of self-coagulation originates from the idea of the ambipolar diffusion process, and it updates the recognition of people about the plasma collective interaction. During the ambipolar self-coagulation, each type of Ar/SF₆ plasma cations and anions is self-coagulated, and the coagulated plasma species are then modeled as mass-point type (or point-charge type, more precisely). When the charge amounts of two point-charge models of plasma species with the same charge type are equal, the expelling effect caused by the Coulomb’s force of them leads to the collapse or dispersal of heavily coagulated species. The simulation shows that the lighter the species is, the easier it self-coagulates and the more difficult its coagulation is broken, which implies the inertia effect of density quantity. Moreover, the collapse of cation coagulation creates the spatially dispersed charge cloud that is not shielded into the Debye’s length, which indicates the anti-collective behavior of electronegative plasmas when they are self-coagulated. The rebuilt coagulated structure of minor Ar/SF₆ plasma species at the discharge center and the weak coagulation of electrons in the periphery of the main coagulated structure that is under the coil are caused by the monopolar and spontaneous (non-advective) type of self-coagulation. The analysis predicts an intensity order of physically driven coagulation force, chemical self-coagulation force, and ambipolar self-coagulation force. The popular coagulated structure of the electronegative ICP sources is urgently needed to validate the experiment. Full article

The formation of water-conducting fractures in overlying strata caused by underground coal mining not only leads to roof water inrush disasters, but also water-conducting fractures penetrate the aquifer, resulting in the occurrence of a mine-water-inrush disaster and the loss of water resources. It destroys the sustainability of surface water and underground aquifers. This phenomenon is particularly significant in extra-thick coal seams and fault-bearing areas. Numerical simulation is an effective method to predict the failure range of mining overburden rock with low cost and high efficiency. The key to its accuracy lies in a reasonable constitutive model and simulation program. In this study, considering that the three parts of penetrating cracks, non-penetrating cracks, and intact rock blocks are often formed after rock failure, the contact state criterion and shear friction relationship of discrete rock blocks and the mixed fracture displacement–damage–load relationship are established, respectively. Combined with the Mohr–Coulomb criterion, the constitutive model of mining rock mass deformation–discrete block motion and interaction is formed. On this basis, according to the engineering geological conditions of Yushupo Coal Mine, a numerical model for the development of water-conducting cracks in the roof with faults under repeated mining of extra-thick coal seams is established. The results show the following: The constitutive relation of the continuous deformation–discrete block interaction of overlying strata and the corresponding finite element–discrete element FDEM numerical program and VUSDFLD multi-coal seam continuous mining subroutine can numerically realize the formation process of faults and water flowing fractures in overlying strata under continuous mining of extra-thick multi-coal seams. The toughness of sand mudstone is low, and the fracture will be further developed under the repeated disturbance of multi-thick coal seam mining. Finally, it is stabilized at 216–226 m, and the ratio of fracture height to mining thickness is 14.1. When the working face advances to the fault, the stress concentration occurs in the fault and its overlying rock, which leads to the local fracture of the roof rock mass and the formation of cracks. The fault group makes this phenomenon more obvious. The results have been preliminarily applied and tested in Ningwu mining area, which provides theoretical support for further development of roof water disaster control under the condition of an extra-thick coal seam and avoids the loss of water resources in surface water and underground aquifers. Full article

The electronic structure of 7/9-AGNR superlattices with up to eight unit cells has been studied by means of state-of-the-art Density Functional Theory (DFT) and also by two model Hamiltonians, the first one including only local interactions (Hubbard model, Hu) while the second one is extended to allow long-range Coulomb interactions (Pariser, Parr and Pople model, PPP). Both are solved within mean field approximation. At this approximation level, our calculations show that 7/9 interfaces are better described by spin non-polarized solutions than by spin-polarized wavefunctions. Consequently, both Hu and PPP Hamiltonians lead to electronic structures characterized by a gap at the Fermi level that diminishes as the size of the system increases. DFT results show similar trends although a detailed analysis of the density of states around the Fermi level shows quantitative differences with both Hu and PPP models. Before improving model Hamiltonians, we interpret the electronic structure obtained by DFT in terms of bands of topological states: topological states localized at the system edges and extended bulk topological states that interact between them due to the long-range Coulomb terms of Hamiltonian. After careful analysis of the interaction among topological states, we find that the discrepancy between ab initio and model Hamiltonians can be resolved considering a screened long-range interaction that is implemented by adding an exponential cutoff to the interaction term of the PPP model. In this way, an adjusted cutoff distance $\lambda =2$ allows a good recovery of DFT results. In view of this, we conclude that the correct description of the density of states around the Fermi level (Dirac point) needs the inclusion of long-range interactions well beyond the Hubbard model but not completely unscreened as is the case for the PPP model. Full article

In this work, we study the topological phase transitions of a Kitaev chain generalized by the addition of nearest-neighbor Coulomb interaction. We show the presence of a robust topological phase as a function of the interaction strength and of the on-site energy with associated non-zero energy Majorana states localized at the chain edges. We provide an effective mean-field model that allows for the self-consistent computation of the mean value of the local particle number operator, and we also perform Density Matrix Renormalization Group numerical simulations based on a tensor network approach. We find that the two methods show a good agreement in reporting the phase transition between trivial and topological superconductivity. Temperature robustness within a physically relevant threshold has also been demonstrated. These findings shed light on an entire class of topological interacting one-dimensional systems in which the effects of residual Coulomb interactions play a relevant role. Full article

So far, little attention has been paid to the investigation on the seismic failure mechanisms of flexible concrete pile groups embedded in the layered soft soil profiles considering the material non-linearities of soil and concrete piles. The purpose of this study is to investigate seismic failure mechanism models of flexible concrete piles with varied groups in silt layered loose sand profiles under horizontal strong ground motions. Three-dimensional finite element models of the pile–soil interaction systems, which include nonlinearities of soil and concrete piles as well as coupling interactions between the piles and soil, were created for Models I, II, and III of the soil domains, encompassing 1x1, 2x2, and 3x3 flexible pile groups with diameters of 0.80 m and 1.0 m. Model I consists of a homogenous sand layer and a bedrock, Models II and III are composed of a five-layered domain with homogeneous sand and silt soil layers of different thicknesses. The linear elastic perfectly plastic constitutive model with a Mohr–Coulomb failure criterion is considered to represent the behavior of the soil layers, and the Concrete Damage Plasticity (CDP) model is used for the nonlinear behavior of the concrete piles. The interactions between the soil and the pile surfaces are modeled by defining tangential and normal contact behaviors. The models were analyzed for the scaled acceleration records of the 1999 Düzce and Kocaeli earthquakes, considering peak ground accelerations of 0.25 g, 0.50 g, and 0.75 g. The numerical results indicated that failure mechanisms of flexible concrete groups occur near the silt layers, and the silt layers have led to a significant increase in the spread area of the damaged zone and the number of damaged elements. Full article

Herein, we present a new heterogeneous catalyst active toward glucose to formic acid methyl ester oxidation. The catalyst was fabricated via electrostatic immobilization of the inorganic polyoxometalate HPA-5 catalyst H₈[PMo₇V₅O₄₀] onto the pore surface of amphiphilic block copolymer membranes prepared via non-solvent-induced phase separation (NIPS). The catalyst immobilization was achieved via wet impregnation due to strong coulombic interactions between protonated tertiary amino groups of the polar poly(2-(dimethylamino)ethyl methacrylate) block and the anionic catalyst. Overall, three sets of five consecutive catalytic cycles were performed in an autoclave under 90 °С and 11.5 bar air pressure in methanol, and the corresponding yields of formic acid methyl ester were quantified via head-space gas chromatography. The obtained results demonstrate that the membrane maintains its catalytic activity over multiple cycles, resulting in high to moderate yields in comparison to a homogeneous catalytic system. Nevertheless, presumably due to leaching, the catalytic activity declines over five catalytic cycles. The morphological and chemical changes of the membrane during the prolonged catalysis under harsh conditions were examined in detail using different analytic tools, and it seems that the underlying block copolymer is not affected by the catalytic process. Full article

Competition for the migration of interfering cations limits the scale-up and implementation of the Donnan dialysis process for the recovery of ammonia nitrogen (NH₄⁺-N) from wastewater in practice. Highly efficient selective permeation of NH₄⁺ through a cation exchange membrane (CEM) is expected to be modulated via tuning the surface charge and structure of CEM. In this work, a novel CEM was designed to form a graphene oxide (GO)-polyethyleneimine (PEI) cross-linked layer by introducing self-assembling layers of GO and PEI on the surface of a commercial CEM, which rationally regulates the surface charge and structure of the membrane. The resulting positively charged membrane surface exhibits stronger repulsion for divalent cations compared to monovalent cations according to Coulomb’s law, while, simultaneously, GO forms π–metal cation conjugates between metal cations (e.g., Mg²⁺ and Ca²⁺), thus limiting metal cation transport across the membrane. During the DD process, higher NH₄⁺ concentrations resulted in a longer time to reach Donnan equilibrium and higher NH₄⁺ flux, while increased Mg²⁺ concentrations resulted in lower NH₄⁺ flux (from 0.414 to 0.213 mol·m⁻²·h⁻¹). Using the synergistic effect of electrostatic interaction and non-covalent cross-linking, the designed membrane, referred to as GO-PEI (20) and prepared by a 20 min impregnation in the GO-PEI mixture, exhibited an NH₄⁺ transport rate of 0.429 mol·m⁻²·h⁻¹ and a Mg²⁺ transport rate of 0.003 mol·m⁻²·h⁻¹ in single-salt solution tests and an NH₄⁺/Mg²⁺ selectivity of 15.46, outperforming those of the unmodified and PEI membranes (1.30 and 5.74, respectively). In mixed salt solution tests, the GO-PEI (20) membrane showed a selectivity of 15.46 (~1.36, the unmodified membrane) for NH₄⁺/Mg²⁺ and a good structural stability after 72 h of continuous operation. Therefore, this facile surface charge modulation approach provides a promising avenue for achieving efficient NH₄⁺-selective separation by modified CEMs. Full article