Theoretical investigations of size and temperature dependent normal phonon effects on lattice thermal conductivity of zigzag and armchair black phosphorus are carried out employing Boltzmann transport formalism. The phonons – heat carriers, are assumed to be scattered by resistive processes and conservative normal processes. The effects of normal phonons on scattering rates due to longitudinal and

We use the self-consistent mean field approach to study the dispersion relation of graphene on a substrate with hexagonal lattice structure, similar to that of graphene, taking into account on-site Hubbard interactions in the substrate sites. Different Hubbard interactions in the sublattices that constitute the substrate breaks the electron hole symmetry. The interaction between the substrate and the

Structural, electronic, elastic and optical properties of full Heusler compounds Li2CaC and Li2SrC were studied; using the full potential linearized augmented plane wave method based on the density functional theory, implemented in the Wien2k package. The exchange and correlation potential is treated by the generalized gradient approximation GGA and Trans-Blaha-modified Becke–Johnson. We have found

In this paper we study the structural, the electronics and the magnetic properties of the perovskite YMnO3. The ab-initio calculations of this compound were performed using the full potential linearized augmented plane wave form with total potential (FP-LAPW) method in the context of the density functional theory (DFT) implemented in the Wien2K code. The potential for exchange and correlation has been

We investigate thermal conductivity of graphene/graphane/graphene heterostructure nanoribbons, which are constructed by substituting graphane nanoribbons into middle part of the armchair graphene nanoribbons, using non-equilibrium molecular dynamics. Effects of hydrogen atoms in middle graphane nanoribbons, H-termination on edge, width, and H coverage on thermal conductivity of the heterostructure

In the quest for a nanostructure capable to support nonlinear excitations we have studied the behavior of a possible magnetic nanoparticle with the same geometry as the organic molecule Kekulene. Exchange and dipole interactions are considered between the constituting particles in the molecule. Using Monte Carlo simulations, we have found that stable magnetic vortices develop and are stable in a wide

Investigations of materials of the quasi-binary system Zn3As2–Mn3As2 have been performed. We present band structure calculations of crystal structures of Zn3As2, Mn3As2 and ZnMn2As2 within the framework of the density functional theory (DFT) and DFT + U method. The calculations based on first-principles were made using plane waves normalized on pseudopotential with the Quantum Espresso software package

The present work investigates zinc oxide nanorods' tribological behavior as an additive in the SAE (20W-40) engine oil. The zinc oxide nanorods were synthesized using the chemical method and characterized using XRD and SEM. The friction and wear characteristics were studied for the samples with varying zinc oxide concentrations (0.01%–0.05%) using a Four-ball tribotester. The results reveal a reduction

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

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

In this communication we consider generalities of the proximity effect in a contact between a conventional s-wave superconductor (S) nano-island and a thin film of a topological insulator (TI). A local hybridization coupling mechanism is considered and a corresponding model is corroborated that captures not only the induced unconventional superconductivity in a TI, but also predicts the spreading of

Utilizing the tight-binding method, we investigate the electronic and optical properties of the zigzag hexagonal silicene quantum dots (ZHSQDs) subjected to a perpendicular magnetic field. The edge states emerge in the energy gap as the size of ZHSQDs increases. In the presence of spin–orbit coupling (SOC), the corresponding energy levels of edge states oscillate with magnetic flux. The reason is that

Lead titanate (PbTiO3) and (Ag–Fe) codoped Lead titanate (PbTiO3) nanoparticles were synthesized by hydrothermal method and the prepared samples were annealed at 600 °C. The synthesized nanoparticles were described by physicochemical methods and analyzed the morphology, phase and elemental composition. To examine the impact of the nanoparticles on color degradation, different trial parameters, for

Coherent control of the optical phonons in GaAs is realized via paired femtosecond pulses that are relative phase-locked and have perpendicular polarizations. To investigate polarization effects, only phonon interference occurs, which contrasts previous experiments with parallel-polarized pulses, which produced as well electronic interference. The results suggest that for an n-GaAs(001) sample the

The single electron transistor (SET) is nanoscale device which operates fast based on tunneling of single electrons in potential barriers. It has low energy consumption, small size and simplified equivalent circuit. This transistor contains source, gate, drain electrodes and an island which is surrounded with three electrodes. The material of SET island affects on operation of this device therefore

Nonmetal (NM) doping is a promising method to functionalize WSe2. In this work, the electronic, magnetic, and optical properties of NM (C, N, P, O, S, F, and Cl) doped monolayer WSe2 are systematically investigated by first principles study. It is found that NM atoms prefer to occupy at Se sites rather than interstitial positions. A general odd-even rule is proposed for NM doping to regulate magnetic

The topological features of the dynamic electron density and the electrostatic potential (ESP) of the dynamic charge density of LiFePO4 have been analyzed by using the structure factors calculated accurately from the independent atom model (IAM). The integrated charges of ions at nuclear critical points (NCPs) have been evaluated and the topological properties at bond critical points (BCPs) of P–O

The mechanical, dynamical, and thermodynamic properties of monolayer PbI2 were investigated comprehensively via first-principles calculations. The generalized gradient approximation was chosen for exchange-correlation effects. Thermodynamical properties, Debye temperature, sound velocity, charge density, Grüneisen parameter, and thermal conductivity were examined in detail. The present elastic constants

Density functional theory based first-principles investigation on structural, elastic, ultrasonic and thermodynamic properties of cubic perovskite hydrides XLiH3 (X = Ba, Sr, Ca) at ambient and high pressures is reported in this study. The evaluated structural parameters of the titled hydrides are in agreement with available experimental and theoretical results. The influences of hydrostatic pressure

The optimization and comparison of different geometrical parameters of metallic nano-gratings that affect the plasmonic bandgap significantly is being reported in the present research work. The optimization and comparison of geometrical parameters of metallic nano-grating has been important subject to the development of plasmonic devices and systems. This study presents the effect of far field reflection

The influence of additional surface species of Bi atoms on the structural and magnetic properties of Co/Au (111) multilayers deposited using molecular beam epitaxy has been studied by reflection high-energy electron diffraction (RHEED), X-ray diffraction (XRD), grazing incidence X-ray reflectivity (XRR) and a vibrating sample magnetometer (VSM). The initial deposition of a Bi submonolayer onto the

We report on the critical magnetic behaviour, universality class and magnetocaloric properties of Mn0.7Fe0.3Co0.7Fe0.3Ge. At room temperature, the alloy is found to crystallize in the hexagonal structure of Ni2In-type. Paramagnetic to ferromagnetic phase transition is found to occur at a Curie temperature of about 298 K. The saturation magnetization value at low temperatures is about 2.79 μB/f.u. Kouvel-Fisher

Density functional theory (DFT) coupled with non-equilibrium Green's function (NEGF) formalism is employed to explore the electronic and transport properties of armchair graphene nanoribbons (AGNR) doped with Boron (B) at 6.25%, 12.5%, 18.75% and 25% doping concentrations. The modeled (3,0) AGNR exhibit a semiconducting behaviour with a band gap of 1.06eV and as a effect of Boron doping (6.25%, 12

The ferromagnetic (FM)-antiferromagnetic (AFM) transition is experimentally observed in Y1-xLaxTiO3. The underlying microscopic mechanism for FM-AFM transition is still an open problem and far from fully understood. Here, structural, electronic and magnetic properties of Mott insulating Y1-xLaxTiO3 with x = 0, 0.25, 0.5, 0.75, and 1 are studied using hybrid density functional method. Y1-xLaxTiO3 stabilizes

The geometrical and electronic structures, elastic constants, dielectric permittivities, phonon spectra, thermal properties and optical responses of Janus ZrOS monolayer have been investigated by first-principles calculations. The lattice constant a, Zr–O bond length dZr-O, Zr–S bond length dZr-S, band gap Eg, in-plane stiffness C and Poisson's ratio υ of the Janus ZrOS monolayer are 3.44 Å, 2.15 Å

High-entropy nitride (HEN) ceramics have recently been investigated for potential high-temperature structural application. Several single-phase HENs as well as their mechanical properties have been reported in the literature. However, an understanding of their mechanical properties at the atomic level is still lacking. In this work, density functional theory calculations are used to calculate the stacking

The adsorption of Pt/Au on the surface of ZnO is investigated in this paper, which discusses possible adsorption sites, electronic properties as well as optical adsorption spectrum. Results show that the stable adsorption site of Pt atom is T. O site and Au atom is more suitable for B site. Pt/Au noble metal is adsorbed on the surface of ZnO by the van der Waals bonds, and do not form a conventional

The effect of hydrostatic pressure up to 12 kbar on electrical resistance in the basal ab-plane of optimally oxygen-doped Y1–xPrxBa2Cu3O7–δ single crystals doped with praseodymium (х≈0.23) has been investigated. It was determined that the introduction of praseodymium leads to a fivefold increase in the baric derivative dTc/dP at zero pressure; however, as the pressure rises, dTc/dP decreases to a level

Room temperature ferromagnetic (In0.95Fe0.05)2O3 nanoparticles were prepared using a sol-gel method at different annealing temperatures ranging from 400 to 800 °C. X-ray diffraction and X-ray photoelectron spectroscopy results indicate that Fe has been doped into In2O3 lattice without any precipitation. From the nonmonotonic changes with annealing temperature in lattice constant, O 1s spectra and band

The structural and magnetic properties are studied for a series of double perovskite compounds Ln2CuRuO6 (Ln = Nd, Sm) synthesized by solid state reaction method. The analysis of structure shows La3+ is replaced by the smaller rare-earth ions Nd3+ and Sm3+, forming in monoclinic P21/n structure, which results in severe deformation of the Cu–O–Ru bond angle. In addition, the decrease of Cu–O–Ru bond

Single-crystal boron phosphide (BP), a high-temperature semiconductor, is prepared by a eutectic melting method. Large BP single crystals (>1 mm) are synthesized at high pressure and high temperature (5.0 GPa and 3000 °C). Their growth mechanism is analyzed. Ultraviolet–visible spectroscopy and thermogravimetry/differential thermal analysis show that BP is an indirect semiconductor (2.01 eV) and has

In this paper, we inspect the magnetic properties of a core/shell Kekulene-like structure consisting of mixed spins (σ = 2; S = 1), by means of Monte Carlo simulations. Firstly, we carry out an analysis of the ground state phase diagrams to determine all probable and stable configurations depending on the minimization of the energies of the system. Furthermore, the magnetizations and susceptibilities

In the present work, we provide the calculation of the 1s-like binding energy of shallow-donor impurity in symmetric double coupled quantum wells based on non-polar wurtzite (In,Ga)N/GaN. Considering the effective-mass and dielectric mismatches, numerical calculations are performed within the framework of parabolic band and single band effective-mass approximations under the finite potential barrier

Insulator-to-metal transition in Ca2RuO4 has drawn keen attention because of its sensitivity to various stimulation and its potential controllability. Here, we report a direct observation of Fermi surface, which emerges upon introducing excess oxygen into an insulating Ca2RuO4, by using angle-resolved photoemission spectroscopy. Comparison between energy distribution curves shows that the Mott insulating

Density function theory calculations have been carried out to investigate the electronic structures of Cu-doped LiBH4 (Cu0, Cu1, Cu2 and Cu3), with the aim to provide new insights into the promoting dehydrogenation performances of LiBH4 modified by Cu. Our results show that Cu doping causes the hydrogen dissociation energy (Ed), the scaled bond order between Li-H (BOsLi-H) and the band gap (Eg) all

Environmental friendly and low cost materials for photovoltaic applications always gain a keen interest to make them economical with increased performance. Quaternary compounds with I2- x -IV-VI4 arrangement offers favorable properties for optoelectronic devices. In this work, we have substituted antimony in the matrix of Cu2(x)SnS4 to form Cu2SbSnS4 (CATS) nanoparticles, where the effect of Sb substitution

Cr–Al–B ternary borides are considered as promising materials to apply in high temperature environment due to their outstanding thermal properties. However, the detail mechanical properties of these borides are still not very clear. To better exploit the potential ability of these borides, some basic physical-chemical properties such as structure stability, stiffness, hardness especially for anisotropic

A series of Zn-substituted Cu1-xZnxFe2O4 (where x = 0.0–1.0 with step of 0.1) ferrites were synthesized by double sintering solid state reaction method to explore disorder magnetic behavior. The room temperature (300 K) and low temperature (5 K) magnetic behavior has been analyzed using M-H curve, B–H loop, μi-T curve and M-T curve. The saturation magnetization for sample x = 0.0 to 0.6 and non-saturation

Ferromagnetic/antiferromagnetic bilayers are used in a number of spintronics devices. With the growth of this area of research and development, as well as its commercial use, the availability of more methods of production is desired. Electroplating may take an important role in this context similar to the one it plays in conventional microelectronics. In the present work, FeMn/Ni bilayer films were

It has been established that optical properties of BaSO4 powder undergo significant degradation under the action of the solar-spectrum simulating xenon lamp radiation. The cause of such degradation is the presence of intrinsic defects that absorb the solar spectrum quanta with the energy lower than the width of BaSO4 band gap. Preheating at 400 °C for 2 h leads to sintering of powder grains and to

This study introduces the complete investigation and design procedure of a two-dimensional fluid/fluid phononic crystal structure that operates as an acoustic wave demultiplexer and switch. The designed phononic crystal is made of a periodic array – consisting ethyl nonafluorobutyl ether cylindrical rods - embedded in a mercury background. Also, presented demultiplexer-switch structure includes four

By first-principles calculations, here we perform a detailed study on the structural and electronic properties of α-, and β-XP4 (X = Ru, Os) compounds in monoclinic and triclinic symmetry, respectively. Total energy calculations revealed that the β-XP4 compounds are more stable at the ground state than α-XP4 compounds and their dynamical stabilities have been verified by phonon mode analysis. Moreover

We have investigated the structural, electronic, elastic and magnetic properties of Al0.75X0.25P (X = Cr, Mn, Fe) Diluted Magnetic Semiconductors (DMS) in Zinc Blende phase (B3) using Density Functional Theory (DFT) as implemented in Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) code. The study of spin polarized electronic band structures and magnetic properties represent

In this study, MgFe2O4 nanoparticles were successfully prepared through one-pot synthesis using Cajanus cajan (L.) Millsp. Leaf extract (CLE) as a source of weak bases and stabilizing agents. The optical property, structure, morphology, and particle size of the nanoparticles were analyzed. Several characterizations were performed to investigate the formation of nanoparticles. The absorption peaks at

Lead-free ceramic-polymer nanocomposites comprising poly (vinylidene fluoride) (PVDF) and homogeneously dispersed Bi3·3La0·7Ti3O12 (BLT) ceramic particles were synthesized using the solution casting method. The effect of BLT addition on the growth rate of different crystalline phases of PVDF was systematically investigated. X-ray diffraction analysis showed the presence of β-phase in all the composite

With the generalized gradient approximation, our work presents a comparative research for elastic properties, carrier mobility and thermodynamic properties of InX (X = O, S, Se, Te) monolayers using first principles computational density functional theory (DFT). Among the four indium compounds of the same main group, they all show isotropic Young's modulus and Poisson's ratio. Among them, the Young's

The thermal fluctuations contribution to the transport energy of type-II layered superconductors is investigated in the framework of the Lawrence–Doniach model. It was discovered that temperature dependence of the magnetization and the magnetoconductivity of high-temperature cuprate superconductors exhibits an intersection point at a temperature slightly below Tc in a wide range of fields. We detect

We consider a planar defect in the crystal characterized by a change in optical nonlinearity. In the proposed model the sign of the Kerr nonlinearity coefficient is changed abruptly when the field amplitude exceeds the threshold value of the switching field. The theoretical analysis is based on a generalized nonlinear Schrödinger equation with a nonlinear stepwise term and a short-range potential modeling

Density functional theory is used to investigate the structural, elastic, electronic and magnetic properties of the anti-perovskite Ni3XN (X: Al, Cu, In). The calculated lattice parameters are found consistent with the experimental or empirical values. The analysis shows that Ni3AlN, Ni3InN, and Ni3CuN are obviously ductile materials, and they possess metallic-like bonding. The electronic band structures

In this article, the structural and electronic properties of bulk ZnO have been studied using the plane-wave-based pseudopotential density functional theory (DFT). The structural parameters, band structure (BS), and density of states (DOS) of ZnO wurtzite structure have been investigated by Quantum Wise within LDA (GGA) and LDA (GGA)+U methods by Fritz-Haber-Institute (FHI) pseudopotentials. The calculated

Based on the basic characteristic of self-interstitial defect, we propose a new method for locating self-interstitial defect in body centered cubic transition metals, with which the migration behavior of self-interstitial defects with up to three self-interstitial atoms in W and Fe is investigated over a wide range of temperatures by molecular dynamics simulations. With increasing temperature, the

γ-graphyne-1 as a two-Dimensional (2D) carbon allotrope possesses sp and sp2 hybridized carbon atoms and has intrinsic semiconducting properties. Nonmetallic and tunable bandgap properties of γ-graphyne-1 nanomaterial creates perfect opportunities for designing novel electronic devices so is entitled to an accurate investigation. In this research the geometrical and electronic properties of γ-graphyne-1

In this paper, nanostructured nickel-phosphide compounds: (a) nanosheets, (b) nanoflowers-like and (c) polyhedral nanoparticles have been prepared by chemical reduction method. The effect of reduction agents: (a) sodium hypophosphite and (b) sodium borohydride and annealing at T = 450 °C under argon (Ar) gas on the structural, optical and magnetic properties of compounds have been investigated. The

The structural, electronic and magnetic properties of the 3d transition metal (TM) atoms (from Sc to Zn) adsorbed Zr2CO2 Mxenes were investigated systematically by using first-principles calculations. The adsorption energies demonstrate that all the TM atoms are chemically adsorbed above the C atom (TC) sites of the Zr2CO2 Mxenes except for the Zn atom. Furthermore, the analyses of bond length, charge

We theoretically investigated the electronic and optical properties of the various anticancer drugs (5-FU, 6-MP, CP, and GB) by using density functional theory (DFT) and time-dependent DFT (T-DDFT) calculations. Our finding demonstrated that the 5-FU has insulator behavior, but 6-MP, CP and GB have semiconductor behaviors. Results disclosed that all anticancer drugs are needed to lower energy to donating/accepting

In this study, a quaternary Heusler alloy (QHA) CoYVSn investigated employing density functional theory (DFT) taking into account exchange potential perdew-burke-ernzerhof (PBE) and generalized gradient approximation (GGA). Structural properties revealed that among three different Wyckoff positions, Type I symmetry is found the most stable. Moreover, the ferro-magnetic (FM), non-magnetic (NM) and anti-ferromagnetic

Lemon juice assisted combustion method was adopted to prepare MgO nanorods. The role of heat treatment on structural, morphological and gas sensing properties of MgO NPs has been analyzed. The phase analyses of the samples were analyzed using X-ray Diffraction (XRD). The single-phase nanostructure of MgO nanoparticles has been identified from the XRD spectra. The average crystallite sizes are found

Owing to its excellent structural flexibility, a noteworthy strain adaptability was discovered from the screw dislocation located in zinc oxide (ZnO) nanowires (NWs). Based on density functional theory (DFT), the electronic structure and magnetic coupling mechanism of Zn vacancies (VZn) in this dislocation while sustaining inhomogeneous strain patterns were explored. The electronic structure analysis