The optical and electrical properties of Ru1-xTixO2 (0 ≤ x ≤ 0.13) thin films deposited by hybrid HiPIMS/DCMS process have been investigated as function of Ti content. The optical properties were studied by specular reflectivity and spectroscopic ellipsometry in the photon energy range 1.3-6.3 eV. The electrical resistivity was measured by the van der Pauw method in the temperature range from 20 K

The influence of the inversion factor on the Madelung constants of the partially inversed spinel systems Mg-Zn-(FeTM)O4 where (TM = Ni and Cr) have been investigated. These results showed that both the ordering parameter, Q and the inversion factor, λ depend on the oxygen positional parameter, u in these spinels. An inverse relation between lattice constants and the inversion factor is well defined

We design the piezoelectric photonic crystal (PPC) with periodically reversed ferroelectric domains on the base of the structure of the piezoelectric superlattice, and study theoretically the transmission properties of electromagnetic (EM) waves in the PPC through Transfer Matrix Method of the photonic crystal (PhC). We analyze the mechanism for the influence of the piezoelectric effect on the transmission

Using the extended Su-Schrieffer-Heeger model and the sum-over-state method, we have calculated the dielectric properties for azafullerenes. In this scenario, the obtained results indicate that substitute doping affects the dielectric properties. The highest peak in the reflectivity spectrum of C60-nxn(X = B, N; n = 1, 2) is located at 3.14–3.20 eV. In the azafullerenes C60-nxn(X = B, N; n = 1, 2)

Bulk samples of Co1-xMnxFe2O4 (x = 0, 0.05 and 0.10) were synthesized in single phase form by using sol-gel technique. All samples undergo ferrimagnetic transition which decrease from 778 K to 766 K with increase in Mn substitution. The initial magnetization data measured at room temperature were interpreted using the Law of Approach to Saturation. The magnetocrystalline anisotropy constant and saturation

It is known that the presence of the Fermi sea modifies the scattering of an electron from a point-like impurity. This is due to the Friedel oscillations of the electron density around the impurity. These oscillations create an additional scattering potential for incident electrons. The closer the energy of the incident electron to the Fermi level, the stronger the additional scattering. We study this

A magnetic property of the one dimensional spin-7/2 Blume-Capel model under the magnetic field has been investigated by means of transfer matrix method. Thermodynamic response functions are also obtained for varying values of reduced thermodynamic temperature and scaling magnetic field. We have seen that the crystal field strongly affects magnetic plateau mechanism. Our simulation results demonstrate

The magnetic properties of Coronene -Like Superlattice (CLS) have been investigated via Monte Carlo study. The system has been described by Hamiltonian contain the (S–S), (σ-σ), (σ-S) spins, external magnetic and the crystal field applied on the two spins S and σ. The several more stable magnetic phases of CLS are obtained under effect of crystal field, exchange interactions and magnetic field. The

Density functional theory (DFT) calculations have been made on cubic perovskite compound, SrMnO3 to investigate electronic, magnetic, optical and thermodynamic properties. The transport properties have also been calculated with BoltzTrap code. The analysis of both density of state (DOS) and band structures show the half metallic behaviour of the compound having a band gap for spin down state only,

The technology of low-temperature sintering is significantly essential for the preparation of ceramic multilayer actuator. CuO-(K0.5Na0.5)0.95Li0.05Nb0.93Sb0.07O3–CaZrO3 lead-free piezoelectric ceramics were synthesized via a novel three-step sintering approach at low temperature. Through a three-step sintering approach, the sintering temperature in the KNN based lead-free ceramics system was effectively

Recently, bit patterned media (BPM) have been projected as one of the promising media for high density magnetic storage devices. In this work, we have studied the magnetic properties of Co/Ni multilayers-based BPM. Thin films of [Co(0.3 nm)/Ni(0.6 nm)]4, 10, 20 multilayers (MLs) were deposited on the barrier layer of an ordered array of nano-bump of anodic alumina (AAO) template using dc magnetron

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

BiCuSO with low thermal conductivity similar to BiCuSeO has little research in the field of thermoelectricity because of its low power factor, although it is cheap and eco-friendly. In this paper, first principles and semi-classical Boltzmann transport theory were made use of studying electronic structures and thermoelectric properties for p-type BiCuSO under biaxial tensile strain, aiming to improve

We study the dynamical spin susceptibilities of biased bilayer graphene due to spin polarization effects in the context of tight binding model Hamiltonian. Green's function approach has been implemented to find the behavior of dynamical spin susceptibility of bilayer graphene within linear response theory. We have found the frequency dependence of imaginary part of spin susceptibilities for different

The elastic constants play a central role in the regulation of the thermo-mechanical and anisotropic response of materials. Nevertheless, there is still a lack of theoretical and experimental data on these constants which limits the possibility of developing new materials with targeted mechanical responses. The elastic constants of diamond and silicon as second and third-order are obtained using density

We investigated the electronic heat capacity and energetics of thermal excitations of electrons around Fermi energy of selected metallic compounds (UN, UAl2 and ThN) using first-principles methods. The effect of magnetism was evaluated for UN and UAl2. The generalized gradient approximation (GGA) of the Perdew, Burke, and Ernzerhof functional, developed for solids (/PBEsol) as implemented in Quantum

The origin of pairing mechanism and the coexisting order parameters in Fe-based superconductors have been attracting increasing attention. The tetragonal to orthorhombic phase transition which leads the antiferromagnetic phase transition in many Fe-based superconductors is one of the current heat discussions of electronic order. The distortion and antiferromagnetism coexist in the phase diagrams of

The searching for new elemental allotropes with unique properties and potential applications has been a hot topic in the fields of condensed matter and materials science. Here, we identify a new phase of arsenic by ab-initio calculations in space group symmetry of T5 (I213, No.199), named K4 arsenic. The dynamic, thermal stabilities, and mechanical of K4 arsenic are confirmed by variety of theoretical

Present investigation demonstrates the physics at low voltage region of natural organic semiconductor based single layer device. Theoretical explanation of diffusion driven current equations has been implemented as an efficient way to study the charge transport mechanism in that regime. GPVDM (abbreviated form of General purpose photovoltaic model), a renowned software simulation technique of organic

It is believed that the quasi-harmonic approximation can well describe the volume-dependent phonon frequency of most materials at zero temperature. In this work, we found that this widely used method cannot accurately describe the phonon frequencies of transition metals V and Nb at 0 GPa and 0 K. Therefore, the phonon-phonon interactions are further considered, and the phonon dispersion curves of V

The decorated nanoparticle which is consisted of two paramagnetic (hexagonal and trimer) nanoparticles and tied by an exchange interaction is examined by the effective-field theory with correlations. It is discussed whether it can exhibit a critical temperature larger than that of a bulk system. The phase diagram and the thermal variations of magnetizations are investigated. When some appropriate conditions

Using a microscopic model we have investigated the multiferroic properties of the triangular compound AgCrS2 taking into account different exchange interactions in the CrS2 layers and between them, spin-phonon interactions and quadratic magnetoelectric coupling. By AgCrO2 is taken into account also the single ion anisotropy. The ferroelectricity in AgCrS2 can be explained by atomic displacements. It

The article comprises structural, microstructural, and physical properties analysis of Bi2Se3-xTex (x = 0, 1, 2 & 3) mixed topological insulator (MTI) single crystals. All the crystals were grown through a well-optimized solid-state reaction route via the self-flux method. These MTI are well characterized through XRD (X-ray Diffractometer), SEM (Scanning Electron Microscopy), EDAX (Energy Dispersive

Carrier doping to 3d transition metal oxides was proposed as an effective 3d band-filling control method. The mechanism differs from that previously reported to involve “charge discontinuity at the heterointerface”. The mechanism uses the energy difference between 3d bands beyond the heterointerface, with the relative energy of the O2p band being shared at the heterointerface. To test the proposal

In this work, based on first-principle calculations, the structural, mechanical and phonons properties of binary intermetallic compound BaSn3 have been studied through the PBEsol-GGA scheme in the framework of DFT. The ground-state properties such as bulk modulus (B), pressure derivative (B0), the lattice constants (a0, c0), bond-lengths and unit cell volume are presented in detail from 0 GPa to 100 GPa

High ZT value and large Seebeck coefficient have been reported in the nanostructured Fe-doped Si–Ge alloys. In this work, the large Seebeck coefficient in Fe-doped Si–Ge systems was qualitatively reproduced from the computed electronic density of states, where a hybrid functional, HSE06, was used for an exchange-correlation functional, as well as a special quasi-random structure (SQS) for a disordered

The effects of Al content on microstructure, phase transformation and activation energy of Ti–12V-xAl (x = 2, 4 and 6 wt %) alloys produced by using the arc-melting technique have been investigated in the present study. These features of the alloys were characterized using X-ray diffraction (XRD), scanning electron microscope (SEM), differential scanning calorimetry (DSC) and transmission electron

In order to investigate the effect of buffer layer on the superconducting properties of MgB2, behaviors of electron-phonon coupling (EPC) in MgB2 thin films with various thicknesses of ZnO buffer layer on two different substrates Al2O3 and Hastelloy were studied. As the ZnO thickness increases, the values of Tc of MgB2 films on two substrates show opposite behaviors. Sharply decreased and then saturated

Understanding the thermodynamic properties of high-Tc cuprate superconductors is a key step to establish a satisfactory theory of these materials. The electronic specific heat is highly unconventional, distinctly non-BCS, with remarkable doping-dependent features extending well beyond Tc. The pairon concept, bound holes in their local antiferromagnetic environment, has successfully described the tunneling

Ni–Mn-Ga(Co, Cu) alloys have implicated magnetoresistance mechanisms as ferromagnetic shape memory alloys. The relationship between magnetoresistance and the martensitic transformation was researched. The magnetoresistance mechanism of microwires was related to the reorientation of martensite induced by magnetic fields. It is found that a negative MR of 4.81% was obtained in 20 kOe field in Ni48Mn22Ga22Co4Cu4

The poor performance of perovskite solar cells is a barrier to them applying to the solar industry. The performance of perovskite solar cells depends on electrons' behavior in their layers. Here, we present a theory based on electron reflection to describe the electrons' behavior in the perovskite solar cells. Researchers reported that spin-coating speed enhancement increases the open-circuit voltage

Here we present the magnetization and electron spin resonance (ESR) measurements of α-Li3V2(PO4)3/C composite, which can be potentially used as a cathode material in a lithium ion battery. Magnetization measurements of α-Li3V2(PO4)3/C indicate that the investigated sample is in paramagnetic state and exhibits Curie-Weiss like behavior above T = 50K. The negative value of the Curie-Weiss temperature

We study the behavior of a quantum dot attached to two electrodes with localized spin–orbit (Rashba) interactions. Using the Anderson model we report the occupation number, specific heat, susceptibility and conductance in the zero-band width limit. We compare our results with those in the absence of the Rashba interactions. The symmetry and regime of various phases demonstrate a strong dependence on

The present work describes the effect of acceptor and donor doping on the state of protons in block-layered proton conductors based on BaLaInO4. It was proved that the increase of the dopant concentration (both Ba2+ and Ti4+) leads to the increase of the amount of water uptake and at the same time to the decrease in the contribution of protons, involved in the strong H-bonds. The main factor determined

Monoclinic K0.55WO3.275 has been synthesized by solid state reaction method. The space group is P2/m with cell parameters a = 15.9753(2) Å, b = 7.73149(8) Å, c = 10.9393(1) Å and β = 108.477(1) ° at 313 K. The intrinsic linear coefficients of thermal expansion calculated by temperature-dependent X-ray diffraction data are 14.70 × 10−6 K−1 (253–323 K), 3.38 × 10−6 K−1 (323–363 K) and 11.52 × 10−6 K−1

The magnetocaloric effect in orthorhombic MnCoGe1−xCux (x = 0.0–0.35) alloys are investigated by combining density functional theory (DFT) and Monte-Carlo simulation. The long-range interactions of the magnetic exchange coupling constants evaluated by the DFT calculations are considered for the Monte-Carlo simulation. The magnetic phase transition temperature is estimated by the divergence of the specific

Alternating filling of the conduction band valleys by nonequilibrium charge carriers occurs in a semiconductor germanium crystal as a result of modulation of linearly polarized wave's field azimuth. Optical anisotropy in the crystal appeared when it was localized in a magnetic field. The intervalley component of the photomagnetic electromotive force (PEF) arose at the crystal contacts. The intervalley

A method based on density functional theory was employed to calculate wetting angle between liquid zinc and two materials (γ-TiAl and Al2O3) for investigating their corrosion-resistant in zinc. According to different stacking sequences, three interface models of Zn (0001)/γ-TiAl (111) were established (a, b, c). By calculating the work of adhesion and interface energy, it is found that the interface

Electronic structure of LiOsO3 were investigated by using first-principle calculations and electron energy loss spectroscopy (EELS). According to the calculated densities of states, the interband transitions from valence band (VB) to conduction band (CB) to the low energy loss spectrum were assigned. The hybridization of O 2p with Os 5d was critical to the coexistence of metal and ferroelectricity

We systematically study the structural, electronic and optical properties of MoSe2/SnS2 van der Waals heterojunctions and the effect of interlayer distance, in-plain biaxial strain and external electric field on them. The results show that AA stacking is more energetically preferred and it has a broad optical absorption spectrum from near-infrared to ultraviolet region. The electronic properties of

Four tetragonal anisotropic superhard carbon phases, T-C8, T-C12, T-C20 and T-C28 were generated by RG2 program, T-C8 has been reported and named bct-Carbon. The calculated relative enthalpy, elastic constants and phonon dispersion spectra show that these structures are stable. Their lattice failure modes are mainly tensile. Thermodynamic stability, thermal performance and hardness are all in the order

We have employed the first-principles calculations of density functional theory (DFT) using the generalized gradient approximation (GGA) to investigate the structural, magnetic and electronic properties of CrAs of zinc-blende structure (ZB-CrAs). The obtained results show that ZB-CrAs is more stable in the ground state with a ferromagnetic (FM) configuration. Density of States (DOS) calculations show

We investigate whether the thin-film carbon Raman spectral form is determined by the location of the corresponding sample within the framework of a ternary phase characterization of thin-film carbon. We do this through a critical examination of a collection of experimentally acquired Raman spectra corresponding to an ensemble of thin-film carbon samples, whose sp2 and sp3 bonding contents and hydrogen

Metal single-electron transistor (SET) and semiconductor quantum dot (QD) are Coulomb blockade (CB) devices having applications in quantum and classical technologies. The quantized confined energy of the confining system increases when the size of this system decreases. This behavior affect transport of charge carrier through SET significantly. This paper presents the results of investigation on the

In this paper, the influence of impurity parameters on the energy-dispersion spectrum of electrons and holes in a doped quantum wire with Gaussian impurity is studied. The numerical calculations have shown that the energy eigenvalues enhance, if the confinement of carriers increases. Then, the energy eigenvalues rise when the magnetic field, decay length and strength of impurity increase. Also, the

First-principle calculations have been performed to investigate electronic structures and magnetic properties of Fe doped and (Fe, Ni) codoped InN within the generalized gradient approximation + U and plane-wave ultra-pseudopotential schemes. The results demonstrate that the formation energy of Fe doped and (Fe, Ni) codoped InN is negative and the doped systems have better stability. It is found that

Kitaev chain (KC) is a prototypical model for the study of Majorana fermions (MFs). In the topological phase, a KC hosts two MFs at its ends. Being separated in space, these two MFs are nonlocal. The nonlocal transport in a KC biased between two normal metal leads is mediated by electron tunneling (ET) and crossed Andreev reflection (CAR). ET contributes positively while CAR contributes negatively

We report the structural, magnetic, magnetocaloric properties, and the critical behavior of the NiCeFeO4 spinel ferrite synthesized via the sol–gel method. The XRD analysis has revealed that NiCeFeO4 belongs to the Fd-3m space group of the cubic spinel structure. Furthermore, magnetic properties demonstrate that the prepared sample undergoes a second-order ferromagnetic-paramagnetic (FM-PM) phase transitions

Electronic and magnetic properties of a system of two charged vacancies in hexagonal shaped graphene quantum dots are investigated using a mean-field Hubbard model as a function of the Coulomb potential strength β of the charge impurities and the distance R between them. For β=0, the magnetic properties of the vacancies are dictated by Lieb’s rules where the opposite (same) sublattice vacancies are

In this paper, we provide an analytical description of the intrinsic noise model of the two-mode cavity, containing a single two-level atom through su(1,1)-algebraic treatment. Each field interacts with the qubit through a four-photon process and is assumed initially in Barut-Girardello coherent state. The Atomic Quantum Fisher information (AQFI), atomic entropy and the correlation function are analyzed

The polycrystalline compound Ho2CoMnO6 was synthesized by the conventional solid-state process. Its structure has been solved by X-ray powder diffraction (XRD) indicating that this double perovskite adopts a monoclinic structure with the space group P21/n. The fundamental optical properties were extracted using UV–visible measurements. The optical absorption is obtained around 590 nm and a direct optical

In this paper, we study the influence of periodically driven circularly polarized light on the band structure and transport properties of borophene at high frequency limit. We predict the topological phase transition of borophene from Dirac semimetal to Floquet topological insulator under circularly polarized light by analyzing the anomalous Hall conductance and Chern number. Moreover, due to the inversion

The XXZ Heisenberg model is used to study the dispersion relation of spin waves propagating in decorated planar square and triangular lattices. A superposition of interpenetrating lattices will be used to generate the composed systems. The decorations are introduced in order to generate systems with more than one atom per unit cell. The formalism applied here allows us to study different types of decorated

We have investigated the structural, mechanical, electronic, thermodynamics, and superconducting properties of new ternary equiatomic pnictides LaIrP and LaIrAs superconductors using first-principles density functional theory (DFT) calculations for the first time. Theoretical Vicker's hardness and chemical bonding have also been estimated for these compounds. All the investigated results are compared

We present the phonon-limited electron mobility in planar T graphene and find that the mobility ∝T−5.53 at low temperature T. With the increase of temperature, the power exponent 5.53 decreases towards 1. Excitingly, the room-temperature mobility of planar T graphene is 2.78×106 cm2/Vs which is about 20.59 times as large as that of n-type graphene at the same carrier density. Different from graphene

LiZnPS4 is thought to be a promising mid-infrared optical crystal and lithium battery material, but its fundamental properties are still not well investigated. In this work, we performed a systematic study on its electronic, elastic, infrared and electrical properties. The results indicate that LiZnPS4 is an indirect band gap crystal. Calculated partial density of states reveals that the top of its

A method is proposed for calculating the lattice parameter (l) for the solid solution (i.e. disordered binary substitutional alloy), which takes into account the pressure (P) in the alloy. An analytical expression is obtained for calculating the dependence of the function l on the alloy concentration at different values of P. It is shown that for P = 0 the deviation from the Vegard's law (Δl) is due

In this research, the hydrostatic pressure effects on the transmission spectra of a one-dimensional (1D) defective phononic crystal (PnC) are calculated and studied. The transmission spectra of the defective PnC are calculated based on the transfer matrix method (TMM). To measure the hydrostatic pressure efficiently, a pressure-sensitive material such as Poly (methyl methacrylate) (PMMA) is proposed