Electron Wave Functions Research Articles

Exotic Magnetism in Perovskite KOsO_{3}.

A new perovskite KOsO_{3} has been stabilized under high-pressure and high-temperature conditions. It is cubic at 500K (Pm-3m) and undergoes subsequent phase transitions to tetragonal at 320K (P4/mmm) and rhombohedral (R-3m) at 230K as shown from refining synchrotron x-ray powder diffraction (SXRD) data. The larger orbital overlap integral and the extended wave function of 5d electrons in the perovskite KOsO_{3} allow to explore physics from the regime where Mott and Hund's rule couplings dominate to the state where the multiple interactions are on equal footing. We demonstrate an exotic magnetic ordering phase found by neutron powder diffraction along with physical properties via a suite of measurements including magnetic and transport properties, differential scanning calorimetry, and specific heat, which provide comprehensive information for a system at the crossover from localized to itinerant electronic behavior.

Macroscopic quantum response to gravitational waves

We study the excitation of a one-electron quantum cyclotron bygravitational waves. The electron in such as a penning trap is prepared tobe at the lowest Landau level, which has an infinitedegeneracy parameterized by the spread of the wave function in position space. We find that the excitation rate from the ground state to the first excited state is enhanced by the size of the electron wave function: an electron with a larger wave function feels gravitational waves more. As a consequence, we derive a good sensitivity to gravitational waves at a macroscopic one-electron quantum cyclotron.

Modeling of High-Harmonic Generation in the C60 Fullerene Using Ab Initio, DFT-Based, and Semiempirical Methods.

We report calculations of the high-harmonic generation spectra of the C60 fullerene molecule carried out by employing a diverse set of real-time time-dependent quantum chemical methods. All methodologies involve expanding the propagated electronic wave function in bases consisting of the ground and singly excited time-independent eigenstates obtained through the solution of the corresponding linear-response equations. We identify the correlation and exchange effect in the spectra by comparing the results from methods relying on the Hartree-Fock reference determinant with those obtained using approaches based on the density functional theory with different exchange-correlation functionals. The effect of the full random-phase approximation treatment of the excited electronic states is also analyzed and compared with the configuration interaction singles and the Tamm-Dancoff approximation. We also showcase the fact that the real-time extension of the semiempirical method INDO/S can be effectively applied for an approximate description of laser-driven dynamics in large systems.

Nonadiabatic Conical Intersection Dynamics in the Local Diabatic Representation with Strang Splitting and Fourier Basis.

We develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total molecular propagator, and discrete variable representation with uniform grids. By employing the local diabatic representation, this method captures all nonadiabatic effects, including nonadiabatic transitions, electronic coherences, and geometric phase. Moreover, it is free of singularities in the first and second derivative couplings and does not require the electronic wave function to be continuous with respect to the nuclear coordinates. We further show that in contrast to the adiabatic representation, the split-operator method can be directly applied to the full molecular propagator with the locally diabatic ansatz. The Fourier series, employed as the primitive nuclear basis functions, is universal and can be applied to all types of reactive coordinates. The combination of local diabatic representation, Strang splitting, and Fourier basis allows numerically exact modeling of conical intersection quantum dynamics directly with adiabatic electronic states that can be obtained from standard electronic structure computations.

Gain Characteristics of Optically Pumped UVC Lasers with Wide AlGaN Single‐Quantum‐Well Active Regions

Herein, the lasing threshold and gain characteristics of ultraviolet‐C optically pumped edge‐emitting lasers with thick single‐quantum‐well (SQW) active regions are investigated by the variable‐stripe length method. Positive net modal gain is observed in lasers with AlGaN‐based SQWs with thicknesses up to 12 nm. The lasers show a reduction of the threshold power density with increasing SQW thickness, with the lowest threshold of 1.3 MW cm−2 achieved for a 9 nm SQW laser. The high gain and low threshold in lasers with thick quantum wells are attributed to lasing from excited states, where the polarization fields are screened by the carriers in the fundamental state and the barriers, thus recovering larger electron and hole wavefunctions overlap. These findings are supported by k · p simulations, and for a 9 nm SQW, the calculation predicts a contribution of the fundamental transition to the gain of 75% for non‐resonant optical excitation and below 1% for resonant optical or electrical excitation.

Surface Hopping with Reliable Wave Function by Introducing Auxiliary Wave Packets to Trajectory Branching.

It is well-known that the widely utilized fewest switches surface hopping method suffers from the severe overcoherence problem, and thus adiabatic populations calculated by wave functions are generally inferior to those based on active states. More importantly, to achieve a complete description of nonadiabatic dynamics, the density matrix is essential. In this paper, we present an auxiliary branching corrected surface hopping (A-BCSH) method that introduces auxiliary wave packets (WPs) on the adiabatic potential energy surfaces for trajectory branching. Both rapid and gradual separation of WP components on different surfaces are characterized, and thus the correct decoherence time along each trajectory is captured. As demonstrated in the three standard Tully models, A-BCSH exhibits excellent internal consistency. Namely, close adiabatic populations are obtained based on both wave functions and active states. In particular, A-BCSH successfully obtains a reliable time-dependent spatial distribution of the density matrix, which relies only on electronic wave functions. Due to its high performance, our A-BCSH method provides a new and highly promising perspective on further development of more consistent surface hopping with reliable wave function.

High-efficiency InGaN red light-emitting diodes with external quantum efficiency of 10.5% using extended quantum well structure with AlGaN interlayers

In this study, we have demonstrated a high-efficiency InGaN red (625 nm) light-emitting diode (LED) with an external quantum efficiency (EQE) of 10.5% at a current density of 10 A/cm2. To achieve this, we introduced GaN cap layers on InGaN quantum wells and AlGaN interlayers. The introduction of these layers resulted in a red shift of the wavelength. The AlGaN interlayer caused band bending, while the GaN cap layer modulated the electron wavefunction, thus helping to achieve the wavelength red shift of the InGaN red LED with high EQE. This technology is crucial for the realization of discrete or monolithic full-color micro-LED displays.

Consistent Construction of the Density Matrix from Surface Hopping Trajectories.

Proper construction of the density matrix based on surface hopping trajectories remains a difficult problem. Due to the well-known overcoherence in traditional surface hopping simulations, the electronic wave function cannot be used directly. In this work, we propose a consistent density matrix construction method, which takes the advantage of occupation of active states to rescale the coherence calculated by wave functions and ensures the intrinsic consistency of the density matrix. This new trajectory analysis method can be used for both Tully's fewest switches surface hopping (FSSH) and our recently proposed branching corrected surface hopping (BCSH). As benchmarked in both one- and two-dimensional standard scattering models, the new approach combined with BCSH trajectories achieves highly accurate time-dependent spatial distributions of adiabatic populations and coherence compared to exact quantum results.

Formula omitted]-type doping modulation of double GaAs/AlGaAs quantum wells

Utilizing the FEniCS Project and Python programming, we conduct a comprehensive characterization and analysis of the n-type doped layer in double quantum wells made of GaAs and featuring AlGaAs barriers through self-consistent Schrödinger–Poisson simulations. The main findings reveal that the dimensions of the system and the doping layer significantly influence the electronic properties, energy levels, Fermi energy, wave functions, and electron density. Upon doping the intermediate barrier, electrons exhibit notable migration from the doping region to the quantum well zones, particularly pronounced for thin barriers. Conversely, for large barriers, the emergence of a new well, akin to a real quantum well, imposes constraints on the movement of charge carriers. The electron density varies in accordance with the impurity density, which assumes significant importance as the quantum well and barrier width are reduced. The Fermi energy level, which play a crucial role in semiconductors, rises with a decrease in quantum well width or an increase in doped layer width and n-type doping density, remaining almost unaffected by variations in barrier width.

System of metastable volume-localized electronic states in positively charged semiconductor single-wall carbon nanotubes

The volume-localized electronic states (SAMOs) with a maximum of their electron wave functions located in the cavity of nanomaterials have been experimentally and theoretically demonstrated in a fullerene. The existence of SAMOs in single-wall carbon nanotubes (SWCNTs) was also predicted theoretically. In the present paper, these volume states in semiconductor SWCNTs were theoretically investigated using numerical quantum modeling based on density functional theory (DFT). It is shown that the well appears in the center of the tube, whose depth increases with increasing positive charge, since the total potential of a positively charged structure can be represented as the sum of the Coulomb potential and the potential of the atoms of the tube wall. In this context, in addition to the well-studied surface-localized states, states localized in the volume of the cylinder also occur. Using the components of the electric transition dipole moment, the lifetime of the volume states was preliminarily estimated in comparison to the lifetime of the ordinary surface states.

КВАНТОВЫЙ РАЗМЕРНЫЙ ЭФФЕКТ В ЧИСТЫХ ПЛЕНКАХ АЛЮМИНИЯ

In the modern world, there's a notable trend towards the active miniaturization of electronic devices. With technological advances enabling the manipulation of nanostructures, there's an increasing focus on exploring quantum effects pivotal to such designs. One distinguishing feature of nanostructures is the quantum nature of the electron's energy spectrum. This spectrum becomes discrete in directions where electrons move. Depending on the direction of this confinement, structures can be categorized as nanoplates, quantum wires, or quantum dots. The properties of such structures can significantly differ from those observed in large-scale systems. When discussing superconductivity, particular emphasis is placed on its macroscopic quantum properties.The influence on electronic wave functions is reflected in the characteristics of the superconducting state on broader scales. The Bardeen-Cooper-Schrieffer (BCS) theory is frequently utilized to analyze these nanostructures. The Gor’kov equations method serves as a potent tool for tasks related to the BCS theory. For instance, it can determine the parameters of the superconducting state, critical temperature, and current. Components of these equations, like Green's functions, are associated with various system properties. Research in the early stages of superconductivity studies revealed that the critical temperature (Tc ) – the temperature at which a material transitions to a superconducting state – can differ significantly between thin films and bulk materials. Intriguingly, reducing the film's thickness can both decrease (e.g., in niobium) and increase (e.g., in aluminum) the Tc value. This study delves into the quantum size effect in thin aluminum films, paving the way for materials with higher transition temperatures. Such advancements can simplify and make the maintenance of superconducting systems more cost-effective. In this study, a theoretical relationship between the critical temperature of a thin aluminum film and its thickness was derived. The Green's function method was chosen, which hadn't been previously employed for this computation. This approach offers greater potential compared to other superconductivity theory methods, presenting extensive avenues for theoretical exploration in this domain. The authors are confident that this work will contribute to further research on quantum dimensional effects in low-dimensional superconducting structures.

Derivation of the Schrödinger equation from QED

The Schrödinger equation relates the emergent quantities of wavefunction and electric potential and is postulated as a principle of quantum physics or obtained heuristically. However, physical consistency requires that the Schrödinger equation is a low-energy dynamical condition we can derive from the foundations of quantum electrodynamics. Due to the small value of the electromagnetic coupling constant, we show that the electric potential accurately represents the contributions of intermediate low-energy photon exchanges. Then, from the total nonrelativistic energy relation, we see that the dominant term of the electron wavefunction is a superposition of plane waves that satisfies the Schrödinger equation. Our derivation shows that the Schrödinger equation is not an energy conservation relation because its middle term does not represent the electron kinetic energy as assumed. We analyze the physical content of the Schrödinger equation and verify our assessments by calculating and evaluating the physical quantities in the ground state of the hydrogen atom. Furthermore, we explain why nonrelativistic quantum dynamics differs from classical dynamics. Undergraduate students can follow the derivation because it involves fundamental physical concepts and mathematical expressions, and we explain every step.

Optimization of AlGaN-based deep ultraviolet light emitting diodes with superlattice step doped electron blocking layers.

The superlattice electron blocking layer (EBL) has been proposed to reduce the electron leakage of the deep ultraviolet light emitting diodes (DUV-LEDs). However, the hole transport is hindered by the barriers of EBL and the improvement of hole injection efficiency still suffers enormous challenges. The superlattice step doped (SLSD) EBL is proposed to improve the hole injection efficiency while enhancing the electron confinement capability. The SLSD EBL enhances the electron confinement capability by multi-reflection effects on the electron wave function. And a built-in electric field towards the active region is generated by superlattice step doping, which facilitates the transport of holes into the multiple quantum wells. The Advaced Physical Model of Semiconductor Devices (APSYS) software is used to simulate the DUV-LEDs with conventional EBL, superlattice EBL, superlattice doped EBL, and SLSD EBL. The results indicate that the SLSD EBL contributes to the increased electron concentration in the multiple quantum wells, the reduced electron leakage in the p-type region, the increased hole injection current, and the increased radiative recombination rate. When the current is 60 mA, the external quantum efficiency of DUV-LED with SLSD EBL is increased to 5.27% and the output power is increased to 13.81 mW. The SLSD EBL provides a valuable reference for solving the problems of serious electron leakage and insufficient hole injection of the DUV-LEDs.

Orbital Magneto-Nonlinear Anomalous Hall Effect in Kagome Magnet Fe_{3}Sn_{2}.

It has been theoretically predicted that perturbation of the Berry curvature by electromagnetic fields gives rise to intrinsic nonlinear anomalous Hall effects that are independent of scattering. Two types of nonlinear anomalous Hall effects are expected. The electric nonlinear Hall effect has recently begun to receive attention, while very few studies are concerned with the magneto-nonlinear Hall effect. Here, we combine experiment and first-principles calculations to show that the kagome ferromagnet Fe_{3}Sn_{2} displays such a magneto-nonlinear Hall effect. By systematic field angular and temperature-dependent transport measurements, we unambiguously identify a large anomalous Hall current that is linear in both applied in-plane electric and magnetic fields, utilizing a unique in-plane configuration. We clarify its dominant orbital origin and connect it to the magneto-nonlinear Hall effect. The effect is governed by the intrinsic quantum geometric properties of Bloch electrons. Our results demonstrate the significance of the quantum geometry of electron wave functions from the orbital degree of freedom and open up a new direction in Hall transport effects.

The anti-aromatic dianion and aromatic tetraanion of [18]annulene

π-Conjugated macrocycles behave differently from analogous linear chains because their electronic wavefunctions resemble a quantum particle on a ring, leading to aromaticity or anti-aromaticity. [18]Annulene, (CH)18, is the archetypal non-benzenoid aromatic hydrocarbon. Molecules with circuits of 4n + 2 π electrons, such as [18]annulene (n = 4), are aromatic, with enhanced stability and diatropic ring currents (magnetic shielding inside the ring), whereas those with 4n π electrons, such as the dianion of [18]annulene, are expected to be anti-aromatic and exhibit the opposite behaviour. Here we use 1H NMR spectroscopy to re-evaluate the structure of the [18]annulene dianion. We also show that it can be reduced further to an aromatic tetraanion, which has the same shape as the dianion. The crystal structure of the tetraanion lithium salt confirms its geometry and reveals a metallocene-like sandwich, with five Li+ cations intercalated between two [18]annulene tetraanions. We also report a heteroleptic sandwich, with [18]annulene and corannulene tetraanion decks.

Angular Dispersion of Free-Electron-Light Coupling in an Optical Fiber-Integrated Metagrating.

Free electrons can couple to optical material excitations on nanometer-length and attosecond-time scales, opening-up unique opportunities for both the generation of radiation and the manipulation of the electron wave function. Here, we exploit the Smith-Purcell effect to experimentally study the coherent coupling of free electrons and light in a circular metallo-dielectric metagrating that is fabricated onto the input facet of a multimode optical fiber. Using hyperspectral angle-resolved (HSAR) far-field imaging inside a scanning electron microscope, we probe the angular dispersion of Smith-Purcell radiation (SPR) that is simultaneously generated in free space and inside the fiber by an electron beam that grazes the metagrating at a nanoscale distance. Furthermore, we analyze the spectral distribution of SPR that is emitted into guided optical modes and correlate it with the numerical aperture of the fiber. By varying the electron energy between 5 and 30 keV, we observe the emission of SPR from the ultraviolet to the near-infrared spectral range, and up to the third emission order. In addition, we detect incoherent cathodoluminescence that is generated by electrons penetrating the input facet of the fiber and scattering inelastically. As a result, our HSAR measurements reveal a Fano resonance that is coupled to a Rayleigh anomaly of the metagrating, and that overlaps with the angular dispersion of second-order SPR at 20 keV. Our findings demonstrate the potential of optical fiber-integrated metasurfaces as a versatile platform to implement novel ultrafast light sources and to synthesize complex free-electron quantum states with light.

Molecular beam epitaxy of GaN/AlGaN quantum wells on bulk GaN substrate in the step-flow or step meandering regime: Influence on indirect exciton diffusion

GaN/AlxGa1−xN quantum wells were grown by molecular beam epitaxy on high quality bulk (0001) GaN substrates. The quantum well thickness was set in the 6–8 nm range to favor the photoluminescence emission of indirect excitons. Indeed, such excitons are known to be spatially indirect due to the presence of the internal electric field which spatially separates the electron and hole wave functions. The growth conditions were optimized in view of minimizing the photoluminescence peak broadening. In particular, the impact of growth temperature (up to 900 °C) on the surface morphology, structural, and photoluminescence properties was studied. The diffusion of indirect excitons on the scale of tens of micrometers was measured with a micro-photoluminescence setup equipped with a spatially resolved detection. A dedicated model and its analysis allow us to extract from these measurements the exciton diffusion constant and to conclude on the optimum growth conditions for the GaN/AlxGa1−xN quantum well structures suited for studies of quantum collective effects in indirect exciton liquids.

Carrier-doping-driven insulator-metal transition in disordered materials for memristive switching with high uniformity

Attaining highly uniform operations in a disordered system presents a persistent challenge. The utilization of ion migration in amorphous materials to trigger the resistive switching process of the material usually results in inferior uniformity of the memristive device. Here, we demonstrate that the resistive switching behavior can be activated through carrier doping in the disorder system, and highly ordered resistance modulation is achieved in Ag-doped albumen. By manipulating the doping level of the carrier, the localization of the free electron wavefunction can be tuned, leading to multi-level variations in resistance. This memristive switching behavior is in all electronic and displays excellent switching uniformity, holding great potential for applications in high-density memories and neuromorphic computing chips.

π-π Stacking Modulation via Polymer Adsorption for Elongated Exciton Diffusion in High-Efficiency Thick-Film Organic Solar Cells.

Developing efficient organic solar cells (OSCs) with thick active layers is crucial for roll-to-roll printing. However, thicker layers often result in lower efficiency. This study tackles this challenge using a polymer adsorption strategy combined with a layer-by-layer approach. Incorporating insulator polystyrene (PS) into the PM6:L8-BO system creates PM6+PS:L8-BO blends, effectively suppressing trap states and extending exciton diffusion length in the mixed donor domain. Adding insulating polymers with benzene rings to the donor enhances π-π stacking of donors, boosting intermolecular interactions and electron wave function overlap. This results in more orderly molecular stacking, longer exciton lifetimes, and higher diffusion lengths. The promoted long-range exciton diffusion leads to high power conversion efficiencies of 19.05% and 18.15% for PM6+PS:L8-BO blend films with 100 and 300nm thickness, respectively, as well as a respectable 16.00% for 500nm. These insights guide material selection for better exciton diffusion, and offer a method for thick-film OSC fabrication, promoting a prosperous future for practical OSC mass production.

Temperature and pressure dependent tunable GaAsSb/InGaAs QW heterostructure for application in IR-photodetector

A temperature and pressure dependent tunable type-II DQW (double quantum well) heterostructure with the specific composition and combination of In0.1Ga0.9As, In0.55Ga0.45As and GaAs0.15Sb0.85 layers have been designed and analyzed for the purpose of designing the QW infrared photodetector. Using k.p. theory, the optical response for the optimized heterostructure is investigated as optical absorption. The electronic and hole wavefunctions, as well as the conduction and valence band E-K curves, are computed and examined using the k.p. technique. Furthermore, the dipole matrix elements are also computed in order to comprehend the optical absorption-causing transition process. The partial and total optical absorption are computed in the X- and Y-polarization modes for the proposed QW heterostructure. The maximal optical absorption was found to meet at two wavelengths, around 2700 and 3600 nm, under the X-polarization mode. The absorption peak is stronger and significantly greater at 2700 nm than it is at about 3600 nm. The maximal absorption in the Y-polarization mode meets between about 2550 and 3350 nm. To examine the tunability, the optical absorption spectra have also been studied with variable temperature (rang: 273K–350K) and pressure (range: 0–12 GPa). With increasing temperature and pressure, the absorption peaks have been found to enhance pointedly. It may be argued that the suggested QW heterostructure may be appropriate for developing QW photodetectors to detect radiation in the shortwave infrared (SWIR) area based on the findings of the simulations.