An expansion in the single-phase and non-linear load of domestic, industries and small businesses scale utilize this 3-phase distribution, resulting in an unwanted harmonic current flowing through the grid. The quality of the current produced is too noisy for our liking results in reduces the system performance and power quality issues. Hence, in this study, an improved control algorithm is suggested

Humic acid has been used to study the chelation of ZnO nanoparticles to improve plant micronutrition. ZnO nanoparticles were prepared using the ball milling process, and the prepared nanoparticles were chelated with Humic acid (Biomolecule). ZnO nanoparticles and surface modified Humic acid blended ZnS nanoparticles were studied for their structural, morphological, optical, and particle stability.

It has been well established that LaCrO3 exhibits an orthorhombic structure (Pnma) and undergoes a structural phase transition to rhombohedral (R-3c) when submitted to physical or chemical pressure. The doping-induced structural phase transition in the LaCr1-xAlxO3 solid solution is carefully investigated by Raman Spectroscopy in this communication. Spectral band analysis of the experimental results

The ion-exchange behavior of H3O + in (H3O)Zr2(PO4)3 and alkali metal ions, MI+, was examined in an aqueous solution. The pH titration was performed using a 0.1 mol·L−1-MIOH solution (MI = Li, Na, K, Rb, and Cs), while stirring and distributing (H3O)Zr2(PO4)3 in deionized water. In K, Rb, and Cs, the pH value increased to ten or more after adding the MIOH solution. Therefore, it was believed that ionic

In this report, a novel one-step approach to grow highly crystalline rutile TiO2 nanorods on bare silicon substrate by a simple vapor transport technique without a catalyst is discussed. The crystal structure of the nanorod ensemble was examined by X-ray diffraction. The structure and morphology of the nanorods were analyzed by scanning electron microscopy and transmission electron microscopy and the

If neither traps nor a back-barrier is included in an ideal GaN heterojunction field-effect transistor, its performance is severely degraded by space charge limited current through the buffer layer. This effect is analyzed here by simulation, showing that it results in significant current leakage in the off state not only in short channel devices but also in long channel devices. The output resistance

We investigate the electrostatic confinement of charge carriers in a gapped graphene quantum dot in the presence of a magnetic flux. The circular quantum dot is defined by an electrostatic gate potential demarcated in a large intrinsic graphene circular ribbon which is then connected to a circular lead. Considering different regions composing our system, we explicitly determine the energy spectrum

Slow evaporation solution growth was used to grow single crystals of 4-dimethylaminopyridinium salicylate monohydrate. Single crystals of good optical quality with dimensions up to 14 × 6x5 mm3 are obtained. Single crystal X-ray diffraction analysis verified the unit cell parameters of the grown crystals. In the wavelength range of 200–1100 nm, the UV–Vis–NIR Transmittance spectrum was observed. Vicker's

Optical properties of cobalt ferrite (CoFe2O4)/barium titanate (BaTiO3) nanoparticles are modeled and simulated utilizing density functional theory (DFT) and finite element analysis (FEA) intended for various particle sizes. The simulated absorption maxima of electronic excitations is red-shifted from 259.51 nm to 315.27 nm employing quantum mechanical approach and from 260 nm to 280 nm using finite

Within the theoretical framework of Kubo linear response theory as well as the self-consistent Born approximation(SCBA), we perform a comparative study about the Hall conductivities of a Dirac semimetal(DSM) subject to, respectively, the intra- and inter-valley scattering. By calculating the Hall conductivity as a function of Fermi level, we find that when the Fermi level lies in the region around

Using the density functional theory (DFT), some of the electronic (density of states, energy band structure) and optical properties (dielectric function, refractive index, energy loss function) of the novel discovered SnS2 in the cubic structure, have been investigated. The calculations have been performed using the FP-LAPW method. The electronic results reveal that SnS2 in the cubic structure like

Lead free KNN (K0·5Na0·5NbO3) ceramics was obtained via the conventional solid state sintering technique. The ceramics synthesized was characterized for their phase transition analysis, crystal structure, morphology and electrical properties. The powder X-ray diffraction (XRD) patterns confirmed single phase of KNN with orthorhombic crystal system at room temperature. Scanning electron microscopy (SEM)

In this work, we performed the calculations based on density functional theory with different exchange and correlation energy approximations and employed the method of the constant force within the harmonic approximation, to study the phonon and thermodynamic properties of the three MWO4 (M = Ca, Sr or Ba) compounds with scheelite-type structure. In the first part of the work, we carried out an analysis

By trying to investigate the suitability of 2D and 3D group IV monochalgenides nanoparticles (NPs) as host materials in LiBs, we examine different type of geometries and calculate the Li binding energies of those structures. Calculations based on the Density Functional Theory (DFT) have been used to find the optimized geometries and the adsorption energies for all examined structures. It is observed

The hyperspectral X-ray imaging has long been sought in various fields from material analysis to medical diagnosis. Here we propose a semiconductor detector structure to realize multi-energy imaging at potentially low cost. The device is designed based on the dramatically energy-dependent attenuation of X-ray in solids. An array or a two-/three-dimensional matrix of semiconductor cells is used to map

The fate of exotic spin liquid states with fractionalized excitations at finite temperature (T) is of great interest, since signatures of fractionalization manifest in finite-temperature (T) dynamics in real systems, above the tiny magnetic ordering scales. Here, we study a Jordan–Wigner (JW) fermionized Kitaev spin liquid at finite T employing combined exact diagonalization and Monte Carlo simulation

The atomic layer deposition (ALD) growth of ZnO on n-SiC/p-Si heterojunction was carried out and the current transport mechanism of ZnO/n-SiC/p-Si heterojunction was investigated. The current–voltage (I–V) characteristics for n-SiC/p-Si heterojunction showed the normal p-n junction properties, which became reversal for n-ZnO/n-SiC/p-Si heterojunction. The Arrhenius plots of reverse currents versus

The influence of perpendicular magnetic anisotropy (PMA) and current-induced magnetization switching on different capping materials, especially heavy metal (HM) materials has been rarely studied. In this work, the dependence of HM capping layer on interfacial PMA and current-induced magnetization switching in Pt/Co/HM tri-layered structures were investigated, where HM is Ta, Pt and W. We found that

Perovskite-type materials have been attracted due to their relevant applications in memory devices, tunable microwave displays, oxygen-permeable membranes, sensors, and capacitors. An attempt has been made here to analyze the structure of (Ba0.5 Sr0.5) (Fe1-x Cex) O3-ẟ (x = 0–1.0) oxides by Rietveld refinement under different space groups. It possesses cubic (space group Pm3m, Z = 1), cubic with orthorhombic

The dielectric properties of Ag0·92Li0·08NbO3 (ALN8) ceramics were investigated in a broad frequency range (20 Hz −90 THz). The dielectric spectra of ALN8 ceramics mainly are impacted by the electrical conductivity at higher temperatures (above 500 K) and low frequencies (below 1 MHz) and the contribution of the soft relaxation mode, which frequency is below 50 cm−1. The electrical conductivity has

We have investigated the anisotropic thermal expansion of graphite using ab-initio calculations of the implicit and explicit anharmonicity of phonons, which occur due to change in volume and increase in the thermal amplitudes, respectively. We find that the negative thermal expansion (NTE) in the a-b plane below 600 K and very large positive thermal expansion along the c-axis up to high temperatures

In this paper, some structural, electronic, and optical properties of c-Si12 silicon allotrope was investigated based on the density functional theory approach. The results were compared to some of silicon allotropes. The structural results show that both the optimal cubic lattice constant and Si–Si bond length in the c-Si12 structure are larger than the diamond-Si one, although the bulk modulus for

The XY model coupled with an external system as a phonon system may be studied in terms of its own variables only. Hence, the effect of phonons external in such system can be included in a general class of functionals of the coordinates of the system only. The specific form of this influence functional representing the effect of definite and random forces of a linear dissipative system and combination

A detailed study of the ground state structure, non-zero elastic constants, high pressure lattice dynamics as well as theoretical tensile and shear strengths of the cubic intermetallic compounds LaIn3 and LaTl3 with AuCu3 (L12)-type has been made through first-principles. The optimized equilibrium crystal constants, cell volumes, bulk modulus and its pressure derivative, and single-crystalline elastic

FeMnO3 (FMO) has received increasing interest as anode material for Li-ion batteries owning to its high theoretical capacity and abundant sources. However, the low electrical conductivity and sluggish kinetics seriously impede its practical application. Herein, nitrogen-doped FeMnO3 (FMO-N) is prepared by a chemical co-precipitation method and post calcination. Compare to pure FMO, the FMO-N exhibits

The manuscript presents a systematic study of ferroelectric, piezoelectric and conduction behaviour of Sm, Na substituted Strontium Bismuth Titanate ceramics, prepared by solid-state reaction method. The structural analysis of Bismuth layer structured ferroelectrics (BLSF) of Sr1-2xSmxNaxBi4Ti4O15 (SSNBTi) ceramics was done by X-ray Diffraction technique and it showed single-phase formation and peak

The Quantum confinement effect plays a fundamental role in governing the opto-electrical properties of thin films. In general, it is processed in the form of a strained multilayer structure. Here, an alternatively stacked ZnPc/GaAs multilayer structure has been fabricated through thermal evaporation technique. Its structural and optical properties were investigated with the function of variable ZnPc

Pressure effect on lattice parameters, elastic moduli, Poisson's ratio, Cauchy pressure, elastic anisotropy, and Vickers hardness of orthorhombic MgSiN2 by means of first-principles calculations based on density functional theory (DFT) by generalized gradient approximation (GGA) in the functional form by Perdew, Bruke, and Ernzerhof (PBE) of the exchange-correlation were presented. The structural properties

This study report that a classical molecular dynamics (MD) simulation method has been performed to investigate the nucleation and growth mechanism from amorphous matrix of Cu-based CuPtPd ternary alloy system with different Pt and Pd addition at nano-scale. The Embedded Atom Method (EAM) utilizing the Sutton-Chen (SC) version is used to calculate interatomic interactions as a semi-empirical potential

In the new carbonaceous sulfur hydride superconductor, with Tc=287 K at 267 GPa, the characteristic temperature is found to be 6239 K, implying a Debye temperature vastly exceeding that of metallic hydrogen. With the help of the Eliashberg–Nambu formalism and a generic model for the electron–phonon spectrum density, 0.92<λ<1.01, 0.125<μ∗<0.179, and 3.90<2Δ0∕kBTc<3.92 are shown to be the most likely

In the present letter, we report a simple method for fabricating self-ordered CoFe2O4 nanoporous oxide layers by electrochemical anodization. For that, optimal electrolyte and anodization conditions were applied for anodizing the parent alloy FeCoV sheet, leading to an ordered nanoporous structure of CoFe2O4. The as-synthesized sample are characterized by Scanning Electron Microscopy (SEM), X-ray spectroscopy

We study the critical exponents in amorphous FexNi80-xB12Si8 alloys with (x = 2.4, 8 and 16) around ferromagnetic (FM) to paramagnetic (PM) phase transition temperature. The melt spinning method has been used to synthesize the amorphous alloy. The magnetic transition nature undergoes a second-order magnetic phase transition from ferromagnetic to paramagnetic states. The critical exponents were analyzed

We have applied the pseudopotential plane wave method to study the effect of X element (X = Sn, Al and Hf atom) on the structural, elastic, electronic and thermodynamic properties of the ternary borides Sc3XB. We have employed the generalized gradient approximation (GGA) for the exchange and correlation potential. The equilibrium lattice constants and the bulk modulus and its pressure derivative are

This work focused on design a novel combinational molecular device that mimics a Wheatstone bridge consisting of four single benzene molecules and a molecular wire that connects the upper arm with the lower arm together, this system is attached to two electrodes. All transport properties were investigated by using steady-state theoretical model of two different mechanisms in molecular switches, both

Based on first-principles calculations, we systematically investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated tetragonal stanene (tetra-SnH). The calculated binding and formation energies, AIMD simulations and phonon dispersion show 2D tetra-SnH is stable. The hydrogenation also affects the electronic structure of tetragonal stanene monolayer, which

Understanding the structural-property relationship under extreme conditions is important for energetic materials. Herein, the effects of pressure on the structural, mechanical, and vibrational properties and molecular interactions of the first fused-ring energetic material with a 2D layered structure, 4-nitro-7-azido-pyrazol-[3,4-d]-1,2,3-triazine-2-oxide (NAPTO), are determined using density functional

In this manuscript, we investigate the structural, electronic and magnetic properties of the quaternary Heusler alloys ZnCdXMn (X = Pd, Ni or Pt) by using the first-principle calculations. In fact, we explore the competing structure on the magnetic and electronic properties of the Zn-based equiatomic quaternary Heusler alloys ZnCdXMn (X = Pd, Ni or Pt) using the Ab-initio method. On the other hand

The structural and electronic properties of edge functionalized S-graphene nanoribbons are studied based on density functional theory. The C atoms of both edges of S-graphene nanoribbons are saturated with –H, –F, –OH, –S, and –Cl groups. It is shown that these edge functionalized nanoribbons are thermally stable. Their electronic properties are strongly dependent on the ribbon width and edge functionalization

In this paper, particle-swarm optimization algorithms combined was used to investigate the stable VH2 phases in the pressure range between 0 and 300 GPa. Based on these phases, the structural evolution, lattice dynamics, electronic and thermal properties are discussed. Results show these phases are stable in energy, mechanics and thermodynamics. Study of the electronic density of states show they are

This study investigates the electronic and thermoelectric properties of (5, 0) single-wall M (M = Hf, Zr) X2(X = S, Se, Te) nanotubes by using first-principles calculations and semi-classical Boltzmann theory. Effective mass (m∗), Deformation potential (DP), Stretching modulus (C) Relaxation time (τ) and mobility of charge carriers (μ), for each nanotube were calculated using the deformation potential

The spin coherence of two-dimensional electrons is determined by two independent mechanisms: a single particle relaxation owing to spatially fluctuating magnetic field, and a many-particle exchange interaction maintaining collective precession of the electron spins with a common Larmor frequency. In this study, we investigate the structure of a time-resolved Kerr rotation signal for the different spin

By measuring ultrasonic velocity in Li2SO4–MgO–P2O5:CuO glasses we have evaluated different elastic coefficients; the values of these coefficients exhibited an increasing trend with increase of CuO concentration. Such increase is attributed to increasing presence of copper ions in monovalent state that cross link with phosphate structural units. Such increased degree of augmentation is predicted to

Hittorf's violet phosphorus is the most stable phosphorus allotrope with a layered structure. The corresponding Hittorf's violet phosphorene, a more stable two-dimensional semiconducting structure than black phosphorene, is a promising two-dimensional material for electronic and optoelectronic devices. In this work, the adsorption and anisotropic diffusion process of Li and Na atoms have been studied

We investigate theoretically electronic structures of the Bernevig–Hughes–Zhang (BHZ) quantum dots (QDs) with both Rashba spin–orbit interaction (RSOI) and Dresselhaus spin–orbit interaction (DSOI) in the topological insulator regime. For a single QD, the ground state’s electron distribution shows a crescent shape along with specific crystallographic directions ±π∕4 due to the competition between RSOI

The coexistence of different order parameters and the pairing symmetry is the major issue in the study of iron-based superconductors. We adopt a two-orbital tight-binding model, for the coexistence of superconductivity, Jahn–Teller distortion and antiferromagnetism in s±-wave symmetry, which is consistent and most favourable for the nearest-neighbour pairing interaction, and derive a set of gap equations

We have studied the conductance anisotropy of bilayer black phosphorene under chemical potential or external electric fields based on the non-equilibrium Green's function method. The results have shown that the chemical potential has a huge impact on the direction and magnitude of the conductance anisotropy of bilayer black phosphorene, which beyond those of monolayer. In addition, it is found that

The source of ZnO magnetism in Mo doping and Zn vacancy is not fully understood. Generalized gradient approximate plane wave ultrasoft pseudopotential method was adopted based on the spin density functional theory to solve this problem. The structural stability and magneto-optical properties of Mo doping and Zn vacancy in co-existing ZnO were calculated using the first principle. The band gap of the

The mechanical and electronic properties of β phase (Mg2Si) doping with rare earth (RE) atoms (Sc, La, Ce, Yb) were investigated by first-principles based on density functional theory. The results showed that both Mg8Si3RE and Mg7Si4RE can exist stably by doping from the analysis of formation energy and cohesive energy. We found that RE atoms doping into the Mg2Si lattice tends to occupy Mg position

Multilayer (Mg/NbOx)82 nanostructures with different thickness of Mg layers and the constant thickness of NbOx layers have been prepared. The samples were obtained by ion-beam sputtering of metal and ceramic target and multiple consecutive depositions of NbOx and Mg layers onto substrates. The multilayering of the samples was confirmed by X-ray small-angle reflectometry. The thickness of one bilayer

Size-quantization levels of an exciton in large nanocrystals is studied theoretically. For the nanocrystal size, L, much bigger than the Bohr radius, aB, the level positions do not depend on aB. The correction to the levels in a small parameter aB∕L depends on the reflection phase of the exciton from the boundary. Calculation of this phase constitutes a three-body problem: electron, hole, and the boundary

An effective empirical model for the velocity-field characteristic associated with a semiconductor offers the community of semiconductor device engineers with a tool that will ultimately allow them to relate key features of a semiconductor’s velocity-field characteristic with the resultant device performance. Noting the limitations of previously devised empirical models for a semiconductor’s velocity-field

We present a first-principles computational study of cation–Se Σ3 (112) grain boundaries in CuGaSe2. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich

Isochoric thermal conductivity of crystalline 1,1-difluoroethane (F-152a freon) is measured on samples of different densities in the dynamically orientationally disordered (DOD) phase. The thermal conductivity increased with temperature, similar to how it occurs in amorphous and glass-like substances above the plateau area. It is found that this behavior can be described by a thermo-activation mechanism

The very low swelling of V–Ti alloys under neutron irradiation is a poorly understood phenomenon. To uncover the underlying mechanism of swelling reduction, we performed density functional theory and molecular dynamics simulations with a V-4% Ti random alloy with interatomic potentials. We find that titanium solutes efficiently trap vacancies and self-interstitial atoms. Exceed vacancies conserve their

Recently, the study of superconductive hydrides with high critical temperature (Tc) has attracted considerable attention in high-pressure community due to the finding of 240 K in YH9 at ~200 GPa and 250–260 K in LaH10 at 170–190 GPa. In this work, we performed structure searches on the exploration of the crystal structure and the superconductivity in ternary N–Si–H system at high pressure via a particle

Polar optical phonon assisted momentum relaxation, power dissipation and spin relaxation are studied in GaAs. We adopt the drifted Maxwellian approach in the investigation, where the hot phonons are incorporated via the longitudinal polar optical phonon mechanism in the momentum relaxation. Stating from the rate of change of phonon occupancy in a relaxation time approximation, the hot phonon generation

Magnetic domain walls are potential data carriers in future spintronic devices and the application based on current-driven domain wall (DW) motion primarily relies on the effective control of the moving velocity of the DW and its structural stability. In this work, the propagation of the magnetic domain walls along a ferromagnetic nanowire with a localized temperature region is studied by micromagnetic

The structure, electronic, elasticity and thermodynamic properties, phonon spectra of Be12V alloy under high temperatures and pressure are investigated by using first-principles calculations based on pseudo-potential plane-wave density functional theory method within using the generalized gradient approximation (GGA) and quasi-harmonic Debye model. The results show that the calculated equilibrium structural

In this paper, 133Cs nuclear magnetic resonance (NMR) measurements have been performed to investigate the magnetic properties of an A-type antiferromagnet CsCo2Se2. The field-sweeping NMR spectra become broadened mainly due to the internal magnetic field attributed to antiferromagnetic ordering. Both T-dependence of Knight shift 133K and T divided spin-lattice relaxation rate 1/T1T provide clear evidences