Search Results (350)

Conventional quantum mechanics treats the electron as a point-like particle endowed with intrinsic properties—mass, charge, and spin—that are inserted as axioms rather than derived from first principles. Here, we propose a thermodynamic reformulation of the electron grounded in entropy field dynamics, based on S-Theory. In this framework, the electron is composed of three distinct entropic components: S_core (a collapsed entropy core from configurational mass), S_EM (a structured electromagnetic entropy field from charge), and S_thermal (a diffuse entropy component from ambient interactions). We show that spin emerges as a rotating S_EM shell around S_core, and that electron collapse—as in quantum measurement—can be modeled as a Recursive Amplification of Sfield (RAS) process driven by entropic feedback. Through mathematical formulation and high-resolution simulations, we demonstrate how the S-field components evolve under entropic excitation, culminating in a collapse threshold defined by local entropy density matching. This model not only explains the emergence of quantum properties but also offers a thermodynamic mechanism for electron–photon interaction, wavefunction collapse, and spin generation, revealing the inner structure and dynamics of one of nature’s most fundamental particles. Full article

The potential energy curves and spectroscopic constants of the ground and several low-lying excited states of the Ca^q+-Kr (q = 0, 1, 2) van der Waals complexes were investigated using one- and two-electron pseudopotential approaches. This treatment effectively reduces the number of active electrons in Ca^q+-Kr to a single valence electron for q = 1 and two valence electrons for q = 0, allowing the use of large and flexible basis sets for both Ca and Kr atoms. Within this work, potential energy curves (PECs) were calculated at the SCF level for the Ca⁺-Kr system, while both SCF and full configuration interaction (FCI) calculations were performed for the neutral Ca-Kr. Spin–orbit coupling effects were explicitly included in all calculations to accurately describe the fine-structure splitting of the asymptotic atomic states. The short-range core–core interaction for Ca²⁺-Kr was obtained using high-level CCSD(T) calculations. Spectroscopic constants were derived from the computed PECs and compared with available theoretical and experimental results, showing consistent trends. Furthermore, the transition dipole moments (TDM) were evaluated as a function of internuclear distances, including spin–orbit effects, to provide a comprehensive description of the electronic structure and radiative properties of these weakly bound systems. Full article

Thermally activated delayed fluorescence (TADF) often achieves high device efficiencies in organic light-emitting diodes. Here we develop TADF dyes, 1-H and 1-Me, based on an N,N-diphenylaminophenyl–phenylene–quinoxaline donor–π–acceptor system, which contains an unsubstituted 1,4-phenylene and a 2,5-dimethyl-1,4-phenylene π-spacer, respectively. In UV–vis absorption spectra in toluene at room temperature, 1-H showed a relatively intense shoulder band at 400 nm, whereas 1-Me had a weak, blue-shifted shoulder at 386 nm, indicating 1-Me adopts a more twisted π-conjugation system. On the other hand, the photoluminescence (PL) wavelength of 1-Me (λ_PL; 558 nm) under the same conditions was slightly red-shifted in comparison with that of 1-H (λ_PL; 552 nm), due to larger structural relaxation of 1-Me. From PL lifetime measurements, both the dyes showed TADF in 10 wt%-doped poly(methyl methacrylate) film, and their PL quantum yields were moderate (Φ_PL; ca. 0.5 at 300 K). As for the photokinetics, 1-Me exhibited larger rate constants for intersystem crossing and reverse intersystem crossing than 1-H due to the small excited-state singlet–triplet energy gap (ΔE_ST) of 1-Me. Furthermore, theoretical calculations indicated the triplet state of 1-Me is destabilized by localization of the spin density, resulting in the reduced ΔE_ST to facilitate TADF. Full article

We derive the exact eigenfunctions and energy equation for a Dirac particle in a monochromatic quantized electromagnetic plane wave and a confining scalar linear potential. It is shown that the system’s energy spectrum exhibits a forbidden region that vanishes when the particle–field interaction is switched off. We then analyze the effect of particle–field coupling on quantum entanglement between the particle’s spin and the remaining degrees of freedom. Our results show that the profile of the spin–rest entanglement, measured by negativity and Von Neumann entropy, follows the energy profile of the state: it is monotonic when the energy is monotonic, and non-monotonic otherwise. These results may provide insights into quantum correlations in Dirac-like systems describing low-energy excitations of graphene and trapped ions. Full article

The NV center in diamonds has been widely employed in quantum sensing, quantum computing, and bioimaging due to its controllable ground-state spin, detectable magnetic resonance, excellent photostability, favorable biocompatibility, and chemical inertness. However, conventional excitation using 532 nm green light still exhibits certain limitations in practical applications. To address this, we propose a novel NV center excitation method based on the upconversion of near-infrared light to green emission. Through the synthesis of molybdenum-doped NaYF₄: 20% Yb³⁺, 1.5% Er³⁺ upconversion materials, efficient excitation of NV centers has been achieved. Both UC-LED luminescence spectroscopy and ODMR measurements confirm that the green light generated via the upconversion process exhibits sufficient intensity to effectively excite NV centers. Meanwhile, the characteristic sharp emission peaks of rare-earth upconversion materials eliminate the need for optical filters, facilitating device miniaturization, and a miniaturized UC-LED sensor has been developed. Full article

We experimentally investigate the structural, magnetic, transport, and electronic properties of two d⁵ iridate double perovskite materials La₂BIrO₆ (B = Mg, Zn). Notably, despite similar crystallographic structure, the two compounds show distinctly different magnetic behaviors. The M = Mg compound shows an antiferromagnetic-like linear field-dependent isothermal magnetization below its transition temperature, whereas the M = Zn counterpart displays a clear hysteresis loop followed by a noticeable coercive field, indicative of ferromagnetic components arising from a non-collinear Ir spin arrangement. The local structure studies authenticate perceptible M/Ir antisite disorder in both systems, which complicates the magnetic exchange interaction scenario by introducing Ir-O-Ir superexchange pathways in addition to the nominal Ir-O-B-O-Ir super-superexchange interactions expected for an ideally ordered structure. While spin–orbit coupling (SOC) plays a crucial role in establishing insulating behavior for both these compounds, the rotational and tilting distortions of the IrO₆ (and MO₆) octahedral units further lift the ideal cubic symmetry. Finally, by measuring the Ir-L₃ edge resonant inelastic X-ray scattering (RIXS) spectra for both the compounds, giving evidence of spin–orbit-derived low-energy inter-J-state (intra t_2g) transitions (below ~1 eV), the charge transfer (O 2p → Ir 5d), and the crystal field (Ir t_2g → e_g) excitations, we put forward a qualitative argument for the interplay among effective SOC, non-cubic crystal field, and intersite hopping in these two compounds. Full article

Spin waves represent an important class of low-energy excitations in magnetic solids, which influence the thermodynamic properties and play a major role in technical applications, such as spintronics or magnetic data storage. Despite the enormous advances of ab initio simulations in materials science, quantitative calculations of spin-wave spectra still pose a significant challenge, because the collective nature of the spin dynamics requires an accurate treatment of the Coulomb interaction between the electrons. As a consequence, simple lattice models like the Heisenberg Hamiltonian are still widespread in practical investigations, but modern techniques like time-dependent density-functional theory or many-body perturbation theory also open a route to material-specific spin-wave calculations from first principles. Although both are in principle exact, actual implementations necessarily employ approximations for electronic exchange and correlation as well as additional numerical simplifications. In this review, we recapitulate the theoretical foundations of ab initio spin-wave calculations and analyze the common approximations that underlie present implementations. In addition, we survey the available results for spin-wave dispersions of various magnetic materials and compare the performance of different computational approaches. In this way, we provide an overview of the present state of the art and identify directions for further developments. Full article

Developing detectors to enhance the timing resolution of positron emission tomography scanners can help reduce radioactive doses absorbed by patients and improve spatial resolution in medical imaging. Time resolution may be enhanced in heterostructures comprising a heavy scintillator for attenuation of 511 keV γ-quanta, as well as a fast scintillator converting recoiled electrons from the heavy scintillator to prompt light photons. In this study, ZnO films as fast scintillators with different thicknesses were obtained on substrates of a heavy bismuth germanate (Bi₄Ge₃O₁₂, BGO) scintillator using several film preparation techniques, such as spray-coating, drop-casting, and spin-coating. The design of heterostructures combined the key advantage of a low-cost film preparation technique with environmentally friendly and available precursors. This work proposes synthesis methods of highly nanocrystalline ZnO films on BGO, where a film thickness ranges from 6 to 18 μm. All ZnO studied films exhibit exciton luminescence peaked in UV (353 nm) and defect luminescence in the green (657 nm) range under 325 nm excitation. The best coincidence time resolution of 158 ± 8 ps was obtained with BGO@ZnO heterostructures fabricated by the spray-coating. The proposed approach allowed obtaining BGO@ZnO heterostructures for potential use as ultrafast scintillation detectors. Full article

Geometrically frustrated magnets exhibit exotic excitations due to competing interactions between spins. The spinel compound MgCr₂O₄, a three-dimensional Heisenberg antiferromagnet, hosts both spin-wave and spin-resonance modes, but the origin of its resonant excitations remains debated. Suppressing magnetic order via non-magnetic doping can help isolate these modes in neutron scattering studies. We synthesized Ga³⁺ and Cd²⁺-doped MgCr₂O₄ via solid-state reaction and analyzed their structure and magnetism. Ga³⁺ doping (0–20%) causes anomalous lattice shrinkage due to site disorder from Ga³⁺ occupying both Mg²⁺ and Cr³⁺ sites. Magnetically, Ga³⁺ doping drives the system from the antiferromagnetic order to a spin-glass state, fully suppressing magnetic ordering at 20% doping. In contrast, Cd²⁺ replaces only Mg²⁺, expanding the lattice and meantime inducing strong spin-glass behavior. At 10% Cd²⁺, long-range antiferromagnetic order is entirely suppressed. Thus, 10% Cd-doped MgCr₂O₄ offers an ideal platform to study the resonant magnetic excitations without any spin-wave interference. Full article

This study demonstrates the feasibility of exciting NV centers using ITO-anode OLED devices, followed by the fabrication of GO/PEDOT:PSS hybrid anodes via spin-coating. Through interfacial modification, the OLED devices exhibit significantly enhanced luminescence intensity, leading to improved NV center excitation efficiency. Experimental results show that the optimized GO/PEDOT:PSS (40%) hybrid anode device achieves a lower turn-on voltage, with the NV center fluorescence peak intensity reaching 3.7 times that of the ITO-anode device, confirming the enhanced excitation effect through interfacial engineering of the light source. By integrating NV centers with OLED technology, this work establishes a new approach for efficient excitation. This integration approach provides a new pathway for applications such as quantum sensing. Full article

The role of p-benzoquinone (BQ) as a photocatalyst in the synthesis of solketal under UV irradiation has been studied, along with the combined use of BQ/TiO₂ P25 as a photocatalytic system for the process. The presence of the O₂/O₂^−• redox couple is essential for the reaction to take place. However, experiments with p-benzoquinone as a superoxide radical scavenger failed, with the opposite effect of enhancing the reaction being observed. It was found that p-benzoquinone and oxygen compete for photogenerated electrons in the conduction band of titania. A redox equilibrium between p-benzoquinone and hydroquinone (H₂Q), mediated by the O₂/O₂^−• system, was identified as a key factor in enabling the reaction. Furthermore, EPR spin-trapping experiments confirmed the presence of the carbon-centered radical 2-hydroxypropan-2-yl, which was determined to be the main radical species involved in the process. Either acetone or 2-propanol can generate this radical, with the BQ/H₂Q redox system being pivotal in the formation of the hemiacetal intermediate. This intermediate is subsequently converted into the final acetal (solketal), with H₂Q acting as a photoacid through an excited-state proton transfer (ESPT) mechanism. The photoacid behavior of hydroquinone was confirmed using pyridine as a basic probe, as the formation of hydroquinone–pyridine adducts was detected by Raman spectroscopy. Full article

A concept towards current measurement in low and medium voltage power distribution networks is presented. The concentric magnetic field around the current-carrying conductor should be measured using a nitrogen-vacancy quantum magnetic field sensor. A bottleneck in current measurement systems is the readout electronics, which are usually based on optically detected magnetic resonance (ODMR). The idea is to have a hardware that tracks up to four resonances simultaneously for the detection of the three-axis magnetic field components and the temperature. Normally, expensive scientific instruments are used for the measurement setup. In this work, we present an electronic device that is based on a Zynq 7010 FPGA (Red Pitaya) with an add-on board, which has been developed to control the excitation laser, the generation of the microwaves, and interfacing the photodiode, and which provides additional fast digital outputs. The T1 measurement was chosen to demonstrate the ability to read out the spin of the system. Full article

Nitrogen vacancy (NV) diamonds are promising room temperature quantum sensors. As the technology moves towards application, efficient use of energy and cost become critical for miniaturization. This work focuses on microwave-based spin control using the short-circuited end of a slot line, analyzed by finite element method (FEM) for magnetic field amplitude and uniformity. A microstrip-to-slot-line converter with a $-10$ dB bandwidth of $3.2$ GHz was implemented. Rabi oscillation measurements with an NV microdiamond on a glass fiber show uniform excitation over $1.5$ MHz across the slot, allowing spin manipulation within the coherence time of the NV center. Full article

Inelastic electron tunneling spectroscopy (IETS) has emerged as a powerful vibrational spectroscopy technique for molecular electronic junctions, providing unique insights into molecular vibrations and electron–phonon coupling at the nanoscale. In this review, we present a comprehensive overview of IETS in molecular junctions, tracing its development from foundational principles to the latest advances. We begin with the theoretical background, detailing the mechanisms by which inelastic tunneling processes generate vibrational fingerprints of molecules, and highlighting how IETS complements optical spectroscopies by accessing electrically driven vibrational excitations. We then discuss recent progress in experimental techniques and device architectures that have broadened the applicability of IETS. Central focus is given to emerging applications of IETS over the last decade: molecular sensing (identification of chemical bonds and conformational changes in junctions), thermoelectric energy conversion (probing vibrational contributions to molecular thermopower), molecular switches and functional devices (monitoring bias-driven molecular state changes via vibrational signatures), spintronic molecular junctions (detecting spin excitations and spin–vibration interplay), and advanced data analysis approaches such as machine learning for interpreting complex tunneling spectra. Finally, we discuss current challenges, including sensitivity at room temperature, spectral interpretation, and integration into practical devices. This review aims to serve as a thorough reference for researchers in physics, chemistry, and materials science, consolidating state-of-the-art understanding of IETS in molecular junctions and its growing role in molecular-scale device characterization. Full article

Vanillin photoinduced deprotonation was evaluated and analyzed. Vibronic states and transitions were computationally investigated. Optimizations and vertical electron transitions in the gas phase and with the continuum solvation model were computed using the time-dependent density functional theory. Static absorption and emission (photostatic optical) spectra were statistically averaged over the excited instantaneous molecular conformers fluctuating on quantum–classical molecular dynamic trajectories. Photostatic optical spectra were generated using the hybrid quantum–classical molecular dynamics for explicit solvent models. Conical intersection searching and nonadiabatic molecular dynamics simulations defined potential energy surface propagations, intersections, dissipations, and dissociations. The procedure included mixed-reference spin–flip excitations for both procedures and trajectory surface hopping for photodynamics. Insignificant structural deformations vs. hydroxyl bond cleavage followed by deprotonation were demonstrated starting from different initial structural conditions, which included optimized, transition state, and several other important fluctuating configurations in various environments. Vanillin electronic structure changes were illustrated and analyzed at the key points on conical intersection and nonadiabatic molecular dynamics trajectories by investigating molecular orbital symmetry and electron density difference. The hydroxyl group decomposed on transition to a σ-molecular orbital localized on the elongated O–H bond. Full article