New Publications
First-principles calculations to investigate optical, phonon and electronic properties of quaternary sulfides SrRECuS3 (RE = La, Nd, Tm)
https://doi.org/10.1016/j.inoche.2024.112449
The structure and properties of three layered heterometallic quaternary sulfides SrLaCuS3, SrNdCuS3 and SrTmCuS3 were studied for the first time using first-principles calculations in the stoichiometric and nonstoichiometric approximations. The applied DFT-based computations were performed using a hybrid functional with the contribution of nonlocal exchange in the Hartree-Fock formalism. It was revealed that the nonstoichiometry of SrLaCuS3 and SrNdCuS3 must be considered for modeling phonon spectra, elastic properties and band gaps. The wavenumbers and types of the Raman and “silent” modes at the Г-point were determined. From the analysis of displacement vectors, the degree of participation of ions in each mode was determined. The elastic constants and elastic moduli of the reported sulfides were calculated.
Solid state synthesis, structural, DFT and spectroscopic analysis of EuAl3(BO3)4
https://doi.org/10.1016/j.matchemphys.2024.129400
Huntite-like borates are versatile and promising materials with wide range of applications in frequency conversion, UV light generation, lighting, displays, quantum information storage, and more, demonstrated by their various properties and uses in scientific research. In this work, EuAl3(BO3)4 powder was prepared through multi-stage solid-state reaction method using high-purity starting reagents: Eu2O3, Al2O3 and H3BO3, considering a 20 wt% excess of H3BO3 to compensate for B2O3 volatilization. Obtained samples undergo several treatments at varying temperatures and their phase purity is subsequently verified through powder X-ray diffraction analysis. The scanning electron microscopy reveals that resulting EuAl3(BO3)4 powder consists of granules exhibiting irregular morphologies with dimensions of 0.5–8 μm. The electronic band structure of EuAl3(BO3)4, calculated using the GGA PBE method, reveals f-states of Eu near 4 eV. These states do not produce emphasized peaks on simulated absorbance spectra. Using of DFT + U for the f-states of Eu pushed up f-bands above 6 eV and the charge transfer from p-O to d-Eu was obtained (Egdirect = 5.63 eV, Egindirect = 5.37 eV using Ueff = 4 eV). The variation of Ueff has a weak influence on the position of the bottom of the conduction band. The experimental bandgaps of EuAl3(BO3)4 crystalline powder, both direct and indirect, are found to be 3.96 and 3.67 eV, correspondingly. These values are lower than theoretical values what is associated with limitations of DFT calculations involving f electrons. The Raman spectrum of EuAl3(BO3)4 powder is discussed, detailing the contributions of different ions to specific spectral bands. Investigation of high-resolution luminescence spectra shows the possibility to estimate the content of defects by the testing the violation of the prohibition of ultranarrow 5D0 → 7F0 line that is forbidden in the ideal crystalline structure of trigonal EuAl3(BO3)4.
Synthesis, structure and magnetic properties of monoclinic lanthanum-chromium borate LaCr3(BO3)4
https://doi.org/10.1016/j.jallcom.2024.174683
Single crystals of LaCr3(BO3)4 were synthesized through spontaneous nucleation from a K2Mo3O10 flux melt. The crystal structure was determined using single-crystal X-ray diffraction (XRD) at temperatures of 293 K and 85 K. LaCr-borate crystallizes in the monoclinic C2/c space group with unit cell parameters a = 7.47980(5) Å, b = 9.55180(7) Å, c = 11.48330(8) Å, β= 104.0060(6)°, V = 796.04(1) Å3 (for C1, T = 293 K), and a = 7.47380(5) Å, b = 9.55520(7) Å, c = 11.47100(8) Å, β = 103.9330(6)°, V = 795.08(1) Å3 (for C2, T = 85 K), each with Z = 4. The temperature dependence of the unit cell parameters, including the monoclinic angle (β) and the unit cell volume (V), was investigated over the range of 85–293 K. No structural phase transitions were observed in the low-temperature region down to 85 K. Differential scanning calorimetry (DSC) measurements revealed no high-temperature phase transitions between 50 and 1350°C. Infrared (IR) spectroscopy confirmed the monoclinic structure of LaCr3(BO3)4 crystals, revealing characteristic absorption bands, including the lowest frequency mode associated with the translational vibrations of the La3+ ion.
Studying the Ferromagnetic Resonance Heating of an Isotropic Superparamagnet by the Example of Biogenic Ferrihydrite Nanoparticles
https://doi.org/10.1134/S106287382370627X
Ferrihydrite nanoparticles are synthesized and characterized. The dependences of heating of powders are studied upon pumping by a high-frequency electromagnetic field on a dc magnetic field. It is shown that the experimental dependence of the temperature of particles on a dc magnetic field is consistent with the theory of ferromagnetic resonance for an isotropic superparamagnet.
Ferromagnetic Resonance and Magnetic Anisotropy of 3d-Metal Wires with Composition Gradients
https://doi.org/10.1134/S1062873823706244
Results are presented from investigating the ferromagnetic resonance spectra of arrays of Co‒Ni and Co‒Fe‒Ni wires with different composition gradients, deposited into polycarbonate track-etched membranes. The effect interfaces and concentration gradients have on the effective fields of the investigated wires is examined. An anomalous angular dependence of the fields of ferromagnetic resonance is observed for the wire arrays at a pore density of ~18% in the membrane.
Correction to: Laser Processing of Polymer Films Fabricated from PHAs Differing in Their Monomer Composition
https://doi.org/10.3390/polym13101553
The study reports results of using a CO2-laser in continuous wave (3 W; 2 m/s) and quasi-pulsed (13.5 W; 1 m/s) modes to treat films prepared by solvent casting technique from four types of polyhydroxyalkanoates (PHAs), namely poly-3-hydroxybutyrate and three copolymers of 3-hydroxybutyrate: with 4-hydroxybutyrate, 3-hydroxyvalerate, and 3-hydroxyhexanoate (each second monomer constituting about 30 mol.%). The PHAs differed in their thermal and molecular weight properties and degree of crystallinity. Pristine films differed in porosity, hydrophilicity, and roughness parameters. The two modes of laser treatment altered these parameters and biocompatibility in diverse ways. Films of P(3HB) had water contact angle and surface energy of 92° and 30.8 mN/m, respectively, and average roughness of 144 nm. The water contact angle of copolymer films decreased to 80–56° and surface energy and roughness increased to 41–57 mN/m and 172–290 nm, respectively. Treatment in either mode resulted in different modifications of the films, depending on their composition and irradiation mode. Laser-treated P(3HB) films exhibited a decrease in water contact angle, which was more considerable after the treatment in the quasi-pulsed mode. Roughness parameters were changed by the treatment in both modes. Continuous wave line-by-line irradiation caused formation of sintered grooves on the film surface, which exhibited some change in water contact angle (76–80°) and reduced roughness parameters (to 40–45 mN/m) for most films. Treatment in the quasi-pulsed raster mode resulted in the formation of pits with no pronounced sintered regions on the film surface, a more considerably decreased water contact angle (to 67–76°), and increased roughness of most specimens. Colorimetric assay for assessing cell metabolic activity (MTT) in NIH 3T3 mouse fibroblast culture showed that the number of fibroblasts on the films treated in the continuous wave mode was somewhat lower; treatment in quasi-pulsed radiation mode caused an increase in the number of viable cells by a factor of 1.26 to 1.76, depending on PHA composition. This is an important result, offering an opportunity of targeted surface modification of PHA products aimed at preventing or facilitating cell attachment.
Crystal growth and cation order of Ni3-xCoxB2O6 oxyborates
DOIhttps://doi.org/10.1039/D4CE00091A
A series of single crystals of Ni3−xCoxB2O6 compounds with the kotoite structure and with different concentrations of transition metal ions (x = 0; 0.19; 0.6; 0.93 and 2) were obtained. The lattice parameters and atomic coordinates were determined using X-ray diffraction. The theoretical calculations using the WIEN2k package predict that nickel ions tend to occupy the 4f crystallographic position, while cobalt ions tend to occupy the 2a crystallographic position. The study of the diffuse scattering spectra and comparison of the Racah parameters for the compounds Ni3B2O6 and Co2NiB2O6 provides experimental evidence that nickel ions occupy crystallographic position 4f.
Tamm plasmon polariton-based planar hot-electron photodetector for the near-infrared region
DOIhttps://doi.org/10.1039/D4NR00710G
Light-trapping devices have always been a topic of intense interest among researchers. One such device that has gained attention is the hot-electron photodetector with a tunable detection wavelength. Photodetectors based on plasmon nanostructures that provide excitation of surface plasmon polaritons are challenging to manufacture. To address this issue, a planar hot-electron photodetector based on a Tamm plasmon polariton localized in a metal–semiconductor-multilayer mirror structure has been proposed in this study. The parameters and materials of the structure were adjusted to ensure perfect absorption at the resonance wavelength. As a result, the photoresponsivity of the proposed device can reach 42.6 mA W−1 at 905 nm. For the first time, the photosensitivity was calculated analytically by solving the dispersion law for the Tamm plasmon polariton.
Unveiling Temperature-Induced Structural Phase Transition and Luminescence in Mn2+-Doped Cs2NaBiCl6 Double Perovskite
https://doi.org/10.1021/acs.chemmater.4c00514
Halide double perovskites like Cs2NaBiCl6 are good host materials for luminescent dopants like Mn2+. The nature of photoluminescence (PL) depends on the local structure around the dopant ion, and doping may sometimes influence the global structure of the host. Here, we unveil the correlation between the temperature-induced (global) structural phase transition of Mn2+-doped Cs2NaBiCl6 with the local structure and PL of the Mn2+ dopant. X-ray diffraction analysis shows Mn2+-doped Cs2NaBiCl6 is in a cubic (Fm3m) phase between 300 and 110 K, below which the phase changes to tetragonal (I4/mmm), which persists at least until 15 K. The small (∼1%) doping amount does not alter the phase transition behavior of Cs2NaBiCl6. Importantly, the phase transition does not influence the Mn2+ d-electron PL. The PL peak energy, intensity, spectral width, and lifetime do not show any signature of the phase transition between 300–6 K. The hyperfine splitting in temperature-dependent electron paramagnetic spectra of Mn2+ ions also remain unchanged across the phase transition. These results suggest that the global structural phase transition of the host does not influence the local structure and emission property of the dopant Mn2+ ion. This structure–property insight might be explored for other transition-metal- and lanthanide-doped halide double perovskites as well. The stability of dopant emission regardless of the structural phase transition bodes well for their potential applications in phosphor-converted light emitting diodes.
Distribution of Cobalt Co2+ Ions in Single Crystals of Spinel Li0.5Ga2.5O4
https://doi.org/10.1134/S0031918X23602883
The distribution of Co2+ ions over sublattices and structurally nonequivalent positions in the unit cell of the crystal lattice of a single crystal of lithium gallium spinel Li0.5Ga2.5O4 is shown. This distribution determines the properties of both mono- and nanocrystalline substances. The distribution is obtained by a special technology and is manifested in the electron paramagnetic resonance (EPR) spectra. The distribution of Co2+ ions depends on the structural and magnetic nonequivalence. The structural and magnetic nonequivalence causes a multiminimum behavior of the crystal field potential in the unit cells of single crystals at the locations of Co2+ ions. The Co2+ ions are found in complexes with tetrahedral and octahedral oxygen ions. Three types of EPR spectra of Co2+ ions have been found and investigated. The [Math Processing Error]Cotetr2+ spectrum is attributed to the Co2+ ion, which replaces the Ga3+ ion located in a tetrahedral oxygen environment. The spectrum of the [Math Processing Error]Cooct2+ ion located in the crystal field with axial symmetry belongs to the Co2+ ion replacing the Li+ ion located in an octahedral oxygen environment. The spectrum of the [Math Processing Error]Cooct2+ ion located in a low symmetry crystal field belongs to the Co2+ ion replacing the Ga3+ ion located in an octahedral oxygen environment. The nearest cationic environment of the ion creates rhombic distortions due to the different valence numbers of Li+ and Ga3+. The results of studying the angular dependences of the spectra show the presence of four and twelve magnetically nonequivalent positions in the unit cells.
Dual Band HTSC Power Limiter
A new construction of dual band HTSC power limiter is proposed. The device consists of two
microstrip bandpass filters. Each filter consists of two quarter-wave resonators which couple …
Enrichment of a fullerene mixture with endohedral metallofullerenes: methodology and evaluation
https://doi.org/10.1080/1536383X.2024.2338524/
A fullerene mixture was enriched with endohedral metallofullerenes (EMF) using Lewis acid (TiCl4), which took 22 min, whereas the standard method requires about 8 h. An algorithm for assessing small-area chromatographic peaks has been proposed, which has improved the accuracy of determination. For example, the area of the C84 peak was 4.24% using the developed program, while the use of chromatograph software estimated the area of this peak to be 1.78%.
Synthesis and Activation of TiO2 Photonic Crystal Structures for Enhanced Photoelectrochemical Water Splitting
TiO2 photonic crystal nanostructure films are anodic synthesized with pulsed and stepwise voltage changes. The obtained photonic structures were activated by cyclic voltammetry in 0.5M Na2SO4. The photoelectrochemical activity of the electrodes was studied in the water splitting reaction in the wavelength range 360–700 nm. Activation leads to a change in the band gap energy, a red shift in the IPCE spectrum and an increase in its values in the studied wavelength range
Investigation of Surface Magnetism in Systems Based on MnBi2Te4 Using the Magneto-Optical Kerr Effect
https://doi.org/10.1134/S1063774523601296
MnBi2Te4, Mn(Bi,Sb)2Te4, and MnBi2Te4(Bi2Te3)m (m ≥ 1) are assigned to magnetic topological insulators. Successful application of these materials in nanoelectronic devices calls for comprehensive investigation of their electronic structure and magnetic properties in dependence of the Bi/Sb atomic ratio and the number m of Bi2Te3 blocks. The magnetic properties of the surface of MnBi2Te4, MnBi4Te7, and Mn(Bi1−�Sbx)2Te4 compounds (x = 0.43 and 0.32) have been studied using the magneto-optical Kerr effect. It is shown that the temperatures of magnetic transitions on the surface and in the bulk of MnBi4Te7 and Mn(Bi, Sb)2Te4 differ significantly.
Bound states in the continuum in dielectric resonators embedded into metallic waveguide
https://doi.org/10.1016/B978-0-32-395195-1.00012-0
We consider dielectric cavities whose radiation space is restricted by two parallel metallic planes. The TE solutions of the Maxwell's equations of the system are equivalent to the solutions of periodical arrays of dielectric cavities. The system readily allows to achieve bound states in the continuum (BICs) of any type, including topological BICs that depends on the position and orientation of the cavities relative to the planes. This facilitates experimental studies immensely compared to infinite arrays of the cavities. We show the effect of merging topologically protected BICs, which pushes the square asymptotic of the Q-factor to the power degree of 4 or even 6.
Synthesis and Study of Superhigh-Concentrated Organosols of Silver Nanoparticles
https://doi.org/10.1134/S1061933X23601294
Due to their unique properties, organosols of silver nanoparticles are widely used in optical and semiconductor devices, to produce electrically and thermally conductive films, as catalysts, antibacterial materials, etc. This work proposes a simple and highly productive method for the preparation of silver organosols, which have a metal concentration as high as 1800 g/L and contain spherical nanoparticles with low polydispersity and a median size of 9.1 nm. The method consists in the initial preparation of silver nanoparticle hydrosols with a concentration of higher than 30 g/L followed by the transfer of the NPs into an organic phase of o-xylene. A set of physical research methods has been employed to study the regularities of the extraction of silver nanoparticles with o-xylene in the presence of cetyltrimethylammonium bromide (CTAB) and ethanol and to determine the optimal process conditions, under which the extraction degree is as high as 62.5%. It has been found that bromine anions contained in CTAB molecules cause the aggregation of some amount of silver nanoparticles with the formation of silver metal sediment in the aqueous phase. According to X-ray photoelectron spectroscopy data, the sediment contains bromide ions (up to 4 at %) on the particle surface. Organosols synthesized under optimal conditions are stable for more than 7 months and withstand repeated cycles of drying and redispersing. Silver organosols have been used to obtain metal films with an electrical conductivity of about 68 500 S/cm, which increases to 412 000 and 509 500 S/cm (87.8% of the electrical conductivity of bulk silver) after thermal treatment at 150 and 250°C, respectively.
Magnetic Structure of Fe5O6: Group-Theoretical Analysis and DFT Calculations
https://doi.org/10.1134/S0021364023604244
The magnetic structure of Fe5O6 is studied using a combination of the group-theoretical analysis and DFT + U calculations of the electronic spectrum. The calculations are performed for the magnetic k = (0, 0, 0) vector. The magnetic ground state corresponds to the orthogonal ordering of two magnetic subsystems: the magnetic moments of Fe2+/Fe3+ ions located at the octahedral sites (slabs of octahedra) are directed along the c axis and are antiferromagnetically ordered, whereas the magnetic moments of Fe2+ ions in trigonal prisms forming one-dimensional chains are directed along the b axis and are antiferromagnetically coupled along the c axis. The formation of a nonzero antiferromagnetic component of magnetic moments in the slabs of octahedra directed along the b axis is caused by the effect of magnetic chains on the three-dimensional magnetic structure.
Machine-Learning-Driven Discovery of Mn4+-Doped Red-Emitting Fluorides with Short Excited-State Lifetime and High Efficiency for Mini Light-Emitting Diode Displays
https://doi.org/10.1021/acsmaterialslett.4c00263
The discovery of high-efficiency Mn4+-activated fluoride red phosphors with short excited-state lifetimes (ESLs) is urgent and crucial for high-quality, wide-color-gamut display applications. However, it is still a great challenge to design target phosphors with both short ESL and high luminescence efficiency. Herein, we propose an efficient machine learning approach based on a small dataset to establish the ESL prediction model, thereby facilitating the discovery of new Mn4+-activated fluorides with short ESLs. Such a model can not only accurately predict the ESLs of Mn4+ in fluorides but also quantify the impact of structure features on ESLs, therefore elucidating the “structure-lifetime” correlations. Guided by the correlations, two new Mn4+-doped tetramethylammonium (TMA)-based hybrid fluorides (TMA)2BF6:Mn4+ (B = Sn or Hf) with both short ESLs (τ ≤ 3.7 ms) and high quantum efficiencies (internal QEs > 92%, external QEs > 55%) have been discovered successfully. A prototype displayer with excellent performance (∼124% National Television Standards Committee (NTSC) color gamut) is assembled by employing a (TMA)2SnF6:Mn4+-based white Mini-LED backlight module, demonstrating its practical prospects in high-quality displays. This work not only brings promising candidates for Mn4+-doped fluoride phosphors but also provides a valuable reference for accelerating the discovery of new promising phosphors.
Study of the Magnetic Properties of Neodymium and Samarium Iron Borates by the Method of Erbium Spectroscopic Probe
https://doi.org/10.1134/S0030400X23060024
Iron borates NdFe3(BO3)4 and SmFe3 (BO3)4 activated with 1% erbium, with ahuntite structure (space symmetry group R32) were investigated by the method of erbium spectroscopic probe. From an analysis of the temperature dependence of the transmission spectra in the region of the 4I15/2 → 4113/2 transition in the Er3+ ion, it was found that both studied compounds order antiferromagnetically at TN ≈ 33 K into an easy-plane magnetic structure. No other phase transitions were found.
Synthesis and Optical Properties of Nickel-Doped Copper Metaborate Crystals
https://doi.org/10.1134/S0030400X23060127
This work presents information on the growth and spectroscopic study of single crystals of copper metaborate doped with nickel Cu1–xNixB2O4 (x = 0.05, 0.1). In the absorption spectra of both crystals, satellites related to Cu centers distorted by impurity Ni atoms were observed near the lines of zero phonon transitions. Polarization studies in the isotropic ab-plane of the tetragonal crystal Cu1–xNixB2O4 show the presence of linear magnetic dichroism in the magnetically ordered state, which was previously observed both in manganese-doped and undoped copper metaborates CuB2O4. The temperature of magnetic phase transitions into the collinear antiferromagnetic and into helicoidal structures, TN = 19.1 K and T * = 8.6 K, respectively, were determined from the temperature dependence of the dichroic signal.
Phase Diagram and Soft Modes Behavior TbFe3–xGax(BO3)4 Solid Solutions with Huntite Structure
https://doi.org/10.1134/S0030400X23070081
The Raman spectra of four crystals of TbFe3–xGax(BO3)4 solid solutions (x from 0 to 0.54) were studied in the temperature range from 8 to 350 K. The temperatures of structural phase transitions were determined. The observed spectral behavior is characteristic to condensation and restoration of soft modes. Soft modes are associated with a structural phase transition from the R32 phase to the P3121 phase. The Compositions-Temperature phase diagram was constructed.
Determination of the Pore Direction in a Crystalline Metal-Organic Framework by Raman Spectroscopy and Periodic Calculations Based on the Electron Density Functional Theory
https://doi.org/10.3103/S8756699023060134
A method for the determination of pore orientation in metal-organic framework structures by polarized Raman spectra is proposed. The method involves sensitivity of the line intensity of Raman scattering to the geometry of propagation in a crystal. The operability of the method is shown by DUT-8 (Ni, Co) crystals. The obtained results are interpreted based on analysis of symmetry and direction of vibrations within periodic calculations of the electron density functional theory. The simultaneous approach allowed us to describe the vibrations and to find the principal crystal orientation collinear to the pore direction. The information on the pore orientation is necessary for problems of adsorption and design of complex multicomponent materials based on metal-organic framework.
The phases formed in Sn/Co thin bilayer upon heating
https://doi.org/10.1016/j.jssc.2024.124693
The structure and phases formed in Sn/Co thin films are interesting both from the solid-state chemistry point of view and due to applications of such a metallic bilayer. The phases forming in thin films Sn/Co obtained by thermal vacuum evaporation on two different substrates SiO2 and MgO(100) at different annealing temperatures have been studied. Annealing above 110°С results in intermetallics formation in the films. The hcp-cobalt is grown in the films on SiO2 substrate, and the fcc-Co is observed on MgO(100) substrate. It is found that the stable α-Co3Sn2 intermetallic is formed at higher annealing temperature in film on MgO(100) substrate. We show that transformations related to mass transfer in the Sn/Co bilayers were up to 500°С and were finished upon reaching the thermodynamically equilibrium phase composition at this temperature.
Terahertz Spectroscopy of Magnetoelectric HoAl3(BO3)4
https://doi.org/10.1134/S0030400X23020121
Experimental and theoretical study of submillimeter (terahertz) spectroscopic and magnetic properties of the rare-earth aluminum borate HoAl3(BO3)4 were performed at temperatures 3–300K. In the transmittance spectra a number of resonance lines were detected at frequencies 2–35 cm–1 for different radiation polarizations. These modes were identified as transitions between the lower levels of the ground multiplet of the Ho3+ ion split by the crystal field, including both transitions from the ground state to the excited ones and transitions between the excited states. The established excitation conditions of the observed modes and the simulation of the spectra made it possible to separate the magnetic and electric dipole transitions and to determine the energies of the corresponding states, their symmetry, and the matrix elements of the transitions. Low-frequency lines that do not fit into the established picture of the electron states of Ho3+ were also found; these lines, apparently, correspond to the ions with the distorted by defects local symmetry of the crystal field.
Photoinduced Nonlinear Dynamics of Strongly Correlated Systems with Spin Crossover: Autocatalytic Spin Transition
https://doi.org/10.1134/S0021364023603962
Nonlinear phenomena similar to the Belousov–Zhabotinsky reaction (autocatalytic oscillations of the population of high-spin and low-spin multielectron states of a transition metal ion) in open systems with spin crossover near bistability are considered. The conditions for possible experimental observation of autocatalytic oscillations of the magnetization in magnetically ordered systems with spin crossover are analyzed.
Signatures of quantum chaos and fermionization in the incoherent transport of bosonic carriers in the Bose-Hubbard chain
https://doi.org/10.1103/PhysRevE.109.L032107
We analyze the stationary current of Bose particles across the Bose-Hubbard chain connected to a battery, focusing on the effect of interparticle interactions. It is shown that the current magnitude drastically decreases as the strength of interparticle interactions exceeds the critical value which marks the transition to quantum chaos in the Bose-Hubbard Hamiltonian. We found that this transition is well reflected in the nonequilibrium many-body density matrix of the system. Namely, the level-spacing distribution for eigenvalues of the density matrix changes from Poisson to Wigner-Dyson distributions. With the further increase of the interaction strength, the Wigner-Dyson spectrum statistics change back to the Poisson statistics which now marks fermionization of the Bose particles. With respect to the stationary current, this leads to the counter-intuitive dependence of the current magnitude on the particle number.
Doped Mott-Hubbard materials with a low quasiparticle transparency
https://doi.org/10.1103/PhysRevB.109.125139
Based on the Wilson's criterion metal/insulator, extended to materials with strong electronic correlations, we have identified a specific class of the materials, which is not associated with their usual classification into Mott-Hubbard and charge transfer dielectrics. The local symmetry of these materials leads to the disappearance of quasiparticle states (so-called first removal or first extra states) in the Hubbard gap. It is especially unusual for doped materials, in which quasiparticles, being charge carriers, can disappear or appear under external factors without the Mott transition being achieved. In this work, we introduce the so-called “quasiparticle transparency”, and provide specific experiments to identify materials with the low quasiparticle transparency. A number of examples of such materials with a spin crossover under high pressure, showing the Jahn-Teller nature, are considered.
Revolutionizing physics: a comprehensive survey of machine learning applications
https://doi.org/10.3389/fphy.2024.1322162
In the context of the 21st century and the fourth industrial revolution, the substantial proliferation of data has established it as a valuable resource, fostering enhanced computational capabilities across scientific disciplines, including physics. The integration of Machine Learning stands as a prominent solution to unravel the intricacies inherent to scientific data. While diverse machine learning algorithms find utility in various branches of physics, there exists a need for a systematic framework for the application of Machine Learning to the field. This review offers a comprehensive exploration of the fundamental principles and algorithms of Machine Learning, with a focus on their implementation within distinct domains of physics. The review delves into the contemporary trends of Machine Learning application in condensed matter physics, biophysics, astrophysics, material science, and addresses emerging challenges. The potential for Machine Learning to revolutionize the comprehension of intricate physical phenomena is underscored. Nevertheless, persisting challenges in the form of more efficient and precise algorithm development are acknowledged within this review.
Modification of Synthetic Valleriite Surface with Gold Nanoparticles: The Roles of Specific Adsorption and Zeta Potential
https://doi.org/10.1134/S1061933X23601075
Layered two-dimensional materials, whose properties dramatically differ from their bulk precursors, are of great theoretical and applied importance. Recently, a layered 2D material, an analog of a natural mineral, valleriite, in which quasi-monoatomic Cu−Fe−S sheets alternate with brucite-like ones, has been prepared using a simple hydrothermal synthesis procedure. The features of the electronic structure of these materials make it possible to propose them as new materials for a wide field of applications such as (electro)photocatalysis, high-capacity batteries, etc. In this work, nanocomposite materials have been prepared via immobilization of gold nanoparticles (AuNPs) from citrate hydrosols on the surface of the synthesized valleriites having different compositions of hydroxide layers, which control the surface charge density. According to X-ray photoelectron spectroscopy (XPS), transmission electron microscopy (TEM), energy-dispersive X-ray microanalysis (EDX), and selected area electron diffraction (SAED) data, AuNPs are immobilized on valleriite nanoflakes, which have lateral sizes of 150–200 nm and thicknesses of several tens of nanometers, as isolated metal nanoparticles with an average diameter of 11 nm. A small amount of aggregates indicates a high affinity of AuNPs for the valleriite surface. The amounts of immobilized gold are the same on all studied valleriites (~0.2%). This finding may be related to the simultaneous sorption of free citrate ions from the AuNP hydrosols, with these ions, according to zeta potential measurements, charging the surfaces of all studied valleriite samples to nearly the same negative value of –40 mV. According to the XPS data, the AuNPs immobilization markedly decreases the magnesium and oxygen contents on the surfaces of the synthesized valleriites due to the partial degradation/dissolution of the brucite layer. In addition, the amount of Fe3+ ions bound to OH groups decreases with a simultaneous increase in the fraction of Fe3+–O species. The TEM data have confirmed the preservation of the layered structure of valleriites after the immobilization of AuNPs.
Optical transmission modulation and spectral properties of self-organized nematic domains
https://doi.org/10.1016/j.optmat.2024.115232
The modulation and spectral characteristics of self-organized ensembles of nematic domains with the disclination lines non-aligned and aligned in a magnetic field have been studied using an electric field. The obtained experimental voltage dependences of the light transmission agree well with the dependences calculated using the model considerations. These dependences have been compared with the electro-optical characteristics of a homogeneous planar nematic layer. The amplitude component of the optical transmission determined by light scattering and the oscillating component caused by the phase modulation have been examined. The effect of the spectral dispersion of transmission on the electro-optical characteristics of domain ensembles has been evaluated.
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