ABSTRACT The yttrium (Y)-modified bismuth ferrite (BFO) ceramic compound (i.e. Bi(Fe0.85Y0.15)O3, abbreviated as BFYO15) has been synthesized through a standard solid state reaction technique. The results of its various properties, such as structural, dielectric and electrical features of Y-modified BFO were thoroughly investigated. The analysis of X-ray diffraction data confirms the phase formation

ABSTRACT We investigated the impact of two types of nanoparticles, magnetic (γFe2O3) and nonmagnetic one (CeO2) dispersed in nematic 5CB matrix. Dielectric spectroscopy was used to investigate the dielectric behavior of the nematic 5CB doped by both kinds of nanoparticles. By fitting a suitable equivalent electric circuit model to the experimental data we show the change of electro–physical parameters

ABSTRACT Sn-substituted Mg–Zn ferrites (0 ≤ x ≤ 0.10) have been synthesized using conventional ceramic technique and the mechanical, optical and high-temperature magnetic properties were studied. The formalism of elastic constants was assessed based on FTIR data. The mechanical stability was confirmed from the obtained values of stiffness constants. The bulk modulus, shear modulus and Young’s modulus

ABSTRACT Simultaneous effects of hydrostatic pressure and the geometrical confinement on the excitonic and some nonlinear optical properties of an exciton confined in an InP/ZnS core/shell quantum dot are investigated. Pressure associated exciton binding energy, oscillator strength, absorption coefficient, changes of refractive index and optical Raman gain are brought out for various values of ratio

ABSTRACT The Mn-substituted NBT ceramics were prepared by the conventional ceramic fabrication technique. X-ray diffraction (XRD) studies indicated the formation of perovskite phase with rhombohedral symmetry and with small amount of second phase. It was found that 0.5mol% and 0.1mol% dopant concentration enhances piezoelectric coefficients of d33 and k33, increases the depolarization temperature Td

ABSTRACT Herein, teh first TEMPprincipal calculations and Monte Carlo Simulation (MCS) were performed to investigate teh magnetic and magneto-caloric properties of PrSi compound. Teh partial magnetic moment of Pr (mPr), and teh exchange interactions parameters (J1, J2) are found to be mPr = 2.8 µB, J1 = 1.707 meV and J2 = 1.312 meV, respectively. Through teh MCS, it was found dat teh Curie temperature

ABSTRACT The phase diagram and the thermal variations of magnetizations in a graphene-like Ising nanoparticle decorated with spin-1 atom are examined by the effective-field theory with correlations. The effects of single-ion anisotropy of spin-1 atom to the magnetic properties are discussed. The following facts are clarified, when the appropriate conditions are satisfied: The transition temperature

ABSTRACT Novel heterocyclic liquid crystalline semiconductors incorporating fused thiazolo[5,4-d]thiazole (N, S), thiophene (S), pyridine (N), and/or alkoxy (O) units have been synthesised via simple and high efficient reaction routes and exhibit polymorphic transitions. The correlation between the molecular structures, especially the presence of strong polar and electronegative heteroatoms, and mesomorphic

ABSTRACT The revived multifunctional material Li2Pb2Eu2W2Ti4Ta4O30 (LPEWT) was prepared at high temperature by solution casting technique. The material belongs to the family of tungsten bronze ferroelectrics. The X-ray diffraction pattern of calcined powder done to check the compound formation and it reveals a number of well-defined sharp peaks. The density of the sample found out using common hydrostatic

ABSTRACT The present paper demonstrates the annealing temperature effect on the structural, optical and morphological properties of electrodeposited copper (I) oxide (Cu2O) thin films on ITO-glass substrates. The optical properties were itemized by using spectroscopic ellipsometry (SE) and an adequate model was simulated using WinElli II software. The finite difference time domain simulation, X-ray

(2020). In memory of Ihor Stasyuk. Phase Transitions: Vol. 93, No. 10-11, pp. 945-945.

ABSTRACT The effect of the one defects on borophene tri-Layer structure consisting of nineteen hexagonal B36 units of a mixed spin S(A) = 7/2, S(B) = 2 and S(C) = 1/2 was study via Monte Carlo simulation in the absence and presence of external magnetic and crystal fields. Monte Carlo simulation method with the Metropolis algorithm is used to study magnetic properties of this system. To complete this

ABSTRACT Morphological, electrical and dielectric properties of manganese-doped lanthanide orthoferrites La0.6Ga0.4Fe1-xMnxO3 (x = 0; 0.1; 0.2 and 0.3) are investigated. Scanning electron microscopy characterization shows that the increase of Mn content increases the rate of the agglomeration and leads to grains with irregular shape. The grain size is estimated and compared with those obtained from

ABSTRACT Studies on critical behaviour associated with different phase transitions are of fundamental importance in condensed matter physics and may suitably be explored in the realm of soft materials. In this work, we report on high-resolution measurements of specific heat capacity (C p) from modulated differential scanning calorimetry (MDSC) to investigate the critical behaviour at the smectic A

ABSTRACT Neutron diffraction studies were performed on xSrO-(100-x)TeO2 (x = 5, 7.5 and 10 mol%) glass, anti-glass and crystalline samples. For the structural modeling, Fourier transformation, Reverse Monte Carlo (RMC) simulations and Rietveld refinement were used. The pair distribution functions show the nearest neighbor peaks of Sr—O, Te—O and O—O correlations at 2.64, 1.95 and 2.70 Å, respectively

ABSTRACT The glasses in the Bi2O3-K2O-TiO2-P2O5 system were elaborated by the conventional quenching method. Their structure was studied by Raman spectroscopy, and additional information is determined from density measurements and thermal analysis. The optical absorption of the glasses is investigated and it is found that the optical gap and the Urbach energy decrease and increase, respectively, with

ABSTRACT In this work, a novel nanocomposite was prepared by filling cellulose nanopores with a classical ferroelectric of polycrystalline ammonium sulfate for clarifying its anomalous properties under nanoconfinement conditions and the influence of dielectric matrix. The filler content was estimated as 61 wt%. The experiments were conducted under a weak external electric field (1 V/cm) in the frequency

ABSTRACT The effect of Arsenic substitution on the properties of Bi-2212 superconductors was studied. Solid-state reaction technique was used for the synthesis of Bi2−xAsxSr2Ca1.1Cu2.1O8 samples, x = 0, 0.1, 0.2 and 0.4. The X-ray diffraction confirmed the formation of the tetragonal phase of Bi-2212 superconductors. The decrement in the c parameter confirmed that As insertions were introduced into

ABSTRACT The enthalpy transformation method, a widely accepted way to solve the phase transition related problems, was utilized to investigate the relationship between solidification behavior and crystallization kinetics of isotactic polypropylene (iPP). Our findings suggest that the cooling medium temperature is more effective in controlling the average cooling rate than the melt temperature. A generalized

ABSTRACT The study provides experimental results for clarifying the influence of a conductive filler of multiwalled carbon nanotubes (MWCNT) and a dielectric inclusion of nanodispersed silica (nSiO2) on dielectric properties of a classical ferroelectric of KH2PO4 (KDP) in composites containing these substances. Wits increasing nSiO2 content, the phase transition point of KDP was shifted toward higher

ABSTRACT Thin films of Cu2O were deposited on ITO glass substrates by using the electrodeposition method. The prepared samples were annealed at different temperatures range varying from 200 to 350°C. Chemical, structural and optical properties of samples were studied using XRD, Raman spectroscopy, U-V–visible and photoluminescence spectroscopies. The results revealed that all samples at temperatures

ABSTRACT The phase diagram and the thermal variations of magnetizations in a graphene-like Ising nanoparticle decorated with spin-1 atom are examined by the effective-field theory with correlations. The effects of single-ion anisotropy of spin-1 atom to the magnetic properties are discussed. The following facts are clarified, when the appropriate conditions are satisfied: The transition temperature

ABSTRACT We report the synthesis of barium cerium manganite (BaMn0.94Ce0.06O3) single perovskite by using a conventional high-temperature solid-state reaction method. A structural phase transition occurs from hexagonal to orthorhombic confirmed by XRD data analysis after doping cerium (Ce) to the pure barium manganite (BaMnO3) matrix. The average crystallite size of the sample is about 63.38 nm. The

ABSTRACT We present a theoretical study on electronic structure and chemical trends of zinc-blende GaP under compression up to 100 kbar obtained from a pseudopotential approach calculations. The influence of high pressure on the features of interest has been examined and reported. The dynamics of chemical bonds in the compound in question is investigated by analyzing the profiles of the electron charge

Density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) method approach has been used to investigate the phase stability, pressure-induced phase transition and electronic properties of AlP, AlAs and AlSb compounds. The study has been performed for the zinc blende (B3), rocksalt (B1), wurtzite (B4), NiAs (B8) and CsCl (B2) phases. For structural properties, the

AgI can transform a face-centred cubic lattice structure under pressures in the range 0.4–11.3 GPa. These phases also exhibit high ionic conductivities, particularly at high temperatures. The full-potential linear muffin-tin-orbital (FP-LMTO) method is used to investigate the ion conduction mechanisms of AgI under high pressures, wherein the exchange correlation energies of electrons are calculated

In this manuscript, we discussed an ab initio analysis of the structural, electronic, optical and magnetic properties of LnO (Ln = Eu, Dy) compounds. Our assessments were performed by the augmented plane wave method FP LAPW founded on the DFT (density functional theory) and introduced in the Wien2k calculation code. This investigation of the electronic band, structural, optical and magnetic properties

The Fe-substituted Na0.5Bi0.5TiO3 (NBT) ceramics were prepared through solid-state reaction technique. X-ray diffraction analysis indicated the formation of perovskite structure with rhombohedral symmetry. It was found that 0.5 mol% Fe and 0.1 mol% Fe dopant concentration increases the depolarization temperature Td , Tm, the dielectric loss and electric conductivity. The effects can be mainly the result

The IrxRe1−x (0.1≤ x ≤0.7) alloys are hexagonal structured inclusion material used in an on-orbit communication satellite. The characteristic features of high-temperature alloys IrxRe1−x (0.1≤ x ≤0.7) are investigated by the theoretical evaluation of thermophysical and ultrasonic properties at room temperature. Initially, higher-order elastic constants of the alloys are calculated using the simple

We study a complex mixture with bidispersity in size and polydispersity in energy using computer simulation. The energy polydispersity between the bidisperse particles is introduced by considering random pair-wise interactions. Extensive molecular dynamics simulations are performed to compute potential energy and neighborhood identity ordering (NIO) parameter as a function of temperature for different

Dielectric spectroscopic measurements have been reported on three synthesized pure liquid crystalline compounds having paraelectric (SmA*), ferroelectric (SmC*) and antiferroelectric (SmCA*) phases in the frequency range of 40 Hz–25 MHz. Several relaxation modes i.e. low-frequency PL Mode and high-frequency PH Mode in the SmCA* phase, Goldstone Mode (GM) in SmC* phase and Soft Mode (SM) in SmA* phase

Semi-crystalline polymers are observed to change their mechanical properties upon processing due to the changes in the crystallinity of the polymer. This paper investigates the changes in the crystallinity and mechanical properties of biaxially stretched polyethylene terephthalate, PET, for different stretch ratios (or strains). Each stretched PET sample was heated to 100°C in a biaxial stretching

Basing on dilatometric and optical anisotropy studies, we have obtained (x, T)-phase diagram for TlIn(S1–xSex)2 solid solutions in the range 0 ≤ × ≤ 0.25 of selenium concentrations. It has been found that increasing selenium concentration leads to decrease in almost all of phase transition (PT) temperatures. At the same time, the temperature Ti of PT into incommensurate phase for the polytype c = c

First-principles calculations of density functional theory (DFT) using the generalized gradient approximation (GGA) and generalized gradient approximation with the Hubbard U (GGA + U) for the exchange-correlation energy functional are used to investigate the structural, electronic, and magnetic properties of the spinel system C d x N i 1 − x F e 2 O 4 in the range 0 ≤ x ≤ 1 . High-temperature series

ABSTRACT First-principles calculations of density functional theory (DFT) using the generalized gradient approximation (GGA) and generalized gradient approximation with the Hubbard U (GGA + U) for the exchange-correlation energy functional are used to investigate the structural, electronic, and magnetic properties of the spinel system C d x N i 1 − x F e 2 O 4 in the range 0 ≤ x ≤ 1 . High-temperature

The IrxRe1−x (0.1≤ x ≤0.7) alloys are hexagonal structured inclusion material used in an on-orbit communication satellite. The characteristic features of high-temperature alloys IrxRe1−x (0.1≤ x ≤0.7) are investigated by the theoretical evaluation of thermophysical and ultrasonic properties at room temperature. Initially, higher-order elastic constants of the alloys are calculated using the simple

Dielectric spectroscopic measurements have been reported on three synthesized pure liquid crystalline compounds having paraelectric (SmA*), ferroelectric (SmC*) and antiferroelectric (SmCA*) phases in the frequency range of 40 Hz–25 MHz. Several relaxation modes i.e. low-frequency PL Mode and high-frequency PH Mode in the SmCA* phase, Goldstone Mode (GM) in SmC* phase and Soft Mode (SM) in SmA* phase

Basing on dilatometric and optical anisotropy studies, we have obtained (x, T)-phase diagram for TlIn(S1–xSex)2 solid solutions in the range 0 ≤ × ≤ 0.25 of selenium concentrations. It has been found that increasing selenium concentration leads to decrease in almost all of phase transition (PT) temperatures. At the same time, the temperature Ti of PT into incommensurate phase for the polytype c = c

Semi-crystalline polymers are observed to change their mechanical properties upon processing due to the changes in the crystallinity of the polymer. This paper investigates the changes in the crystallinity and mechanical properties of biaxially stretched polyethylene terephthalate, PET, for different stretch ratios (or strains). Each stretched PET sample was heated to 100°C in a biaxial stretching

We study a complex mixture with bidispersity in size and polydispersity in energy using computer simulation. The energy polydispersity between the bidisperse particles is introduced by considering random pair-wise interactions. Extensive molecular dynamics simulations are performed to compute potential energy and neighborhood identity ordering (NIO) parameter as a function of temperature for different

La0.7Ga0.3Fel-xTixO3 (x = 0, 0.1, 0.2, and 0.3) polycrystalline compounds were successfully prepared using the solid–solid process. The structural study proves that the samples are centrosymmetric at room temperature. From admittance spectroscopy, it is shown that the frequency dependence of conductivity is correctly fitted by the empirical Jonscher's law, implying a semiconductor behavior. The microstructure

Novel symmetrical carbazole-thieno[3,4-c]pyrrole-4,6-dione-carbazoles (Carbazole-TPD-Carbazole) were designed and synthesised as donor–acceptor-donor (D-A-D) materials. The correlations between their molecular structures, differing only in the length of the symmetrical terminal linear alkyl chains attached to a carbazole-TPD-carbazole moiety in the molecular core, and their mesomorphic behaviour, transition

The Full-Potential Linearized-Augmented Plane Wave with Local Orbitals method (FPLAPW + LO) and the generalised gradient approximation (GGA) exchange–correlation potential are used to study the structural, electronic, elastic and mechanical properties of five different structures of ScX [X = S, Se]. The electronic properties are calculated using the modified Becke–Johnson (mBJ) approach. The elastic

In this study, the dielectric properties and ac conductivity mechanism of pyridine-based rod-like liquid crystals (LC1 and LC2), which show enantiotropic smectic A mesophase, have been investigated by impedance spectroscopy within the frequency interval of 1 kHz–2 MHz. The variation of real and imaginary component of dielectric constant with angular frequency has been investigated. The temperature-dependent

Pure and Sb-doped Cu2Se thin films have been prepared by the simple chemical bath deposition method. The structural, morphological, compositional, optical and electrical properties of the Cu2Se films were analysed using x-ray diffraction (XRD), scanning electron microscope (SEM), Energy-dispersive X-ray spectroscopy (EDAX), UV-Visible (UV–Vis) spectrophotometry and Hall Effect set-up, respectively

BaZrO2.9 compound was prepared by the sol–gel process. Electrical and dielectric characterizations of the materials were performed using complex impedance spectroscopy technique over a frequency range of 100 Hz to 1 MHz and in a temperature range from 305 K to 370 K. ac conductivity and dielectric properties have been studied in order to explore the relaxation mechanisms in this compound. It can be

The multitude of effected works about oxides obtained from the system Cu/Al2O3 proves the increasing interest for these oxides in synthesis and technological applications, due to their physical and chemical properties. In this work, CuAlO2 and spinel CuAl2O4 were prepared by conventional technique of brazing in oxidizing atmosphere starting from the Cu/Al2O3 assembly. Thermal treatment was performed

The phase diagrams and magnetizations of Ising nanoparticles with high critical temperature, consisting of atoms with a negative exchange interaction between the surface and the core, are investigated by using the effective-field theory with correlations. They show a compensation point below their critical temperatures, although they have not ferrimagnetic spin configuration. The effects of an applied

We perform a simulation of the structural transition and structural heterogeneity (SH) in silica glass at 500 K, in the range 0–100 GPa. Topological analysis is performed based on the basic units and transition of Oxx and Oxy atoms (x, y = 4, 5, 6). The result indicates that the structure of silica glass comprises D4, D5 or D6 domain, depending on pressure. In the range 5–20 GPa, silica glass occurs

The ground-state properties of ZnO compound in the Wurtzite-type structure are investigated using the optimization of total-energy calculations based on the full-potential augmented plane-wave (FP-LAPW) method within the density functional theory (DFT). The exchange–correlation potential for structural properties is calculated by the generalized gradient approximation (GGA), while for electronic properties

Ba(Zr0.2Ti0.8)O3-x(Ba0.7Ca0.3)TiO3 (BZT-xBCT) is a promising lead-free ferroelectric system with high piezoelectricity. Here we carry out phenomenological calculations to explore phase stability and electric field induced phase transition. Study of free energy variation near phase boundaries revealed ultralow energy barrier in single orthorhombic phase region and phase coexistence around inter-ferroelectric

PLZT ceramics containing 9 mol% La and 50–70 mol% Zr were prepared by two-stage sintering to enhance the densification and the microstructure. Dielectric properties were investigated and the phase transition from relaxor to normal ferroelectric as an increasing amount of Zr could be observed. Induced strain (butterfly loop) and polarization (hysteresis loop) were measured at the maximum electric field

The structural, electronic, mechanical and magnetic properties of Fe2-x Co x TiSn (x = 0, 0.5, 1, 1.5, 2) Heusler alloys in L21 (Cu2MnAl prototype) and XA (Hg2CuTi) phases are analysed. The structural optimization confirms the stability of these alloys in L21 phase. As the pressure is increased, the structural phase transition from L21 to XA phase is predicted at the pressures of 123.34, 74.27, 47

A non-lead electronic sample with chemical composition Bi(Ni2/3V1/3)O3 (BNV) has been fabricated via a conventional ceramic technology. The resistive, capacitive and conducting properties of the specimen are examined experimentally. The formation of the sample with orthorhombic crystal system is ensured through X-Ray diffraction spectrum. Detailed analysis of the temperature-frequency dependent dielectric

In this article, the isoconversional crystallization behavior of TiO2 nanoparticles prepared using titanium glycolate and titanium malate water-soluble precursors at alkaline and acidic conditions was investigated. Thermal decomposition experiments were carried out using thermo gravimetric (TG) analysis and the phase structure was determined by powdered X-ray diffraction (PXRD) analysis. The phase

Effect of film thickness on the magnetic properties of inverse spinel ( F e 3 + ) [ F e 3 + F e 2 + ] O 4 2 − has been studied using Monte Carlo simulation. The critical temperature has been obtained for different film thickness up to L = 13. The free boundary conditions along L direction have been used. The magnetic hysteresis is obtained for different temperatures and for different film thickness

In this article, the isoconversional crystallization behavior of TiO2 nanoparticles prepared using titanium glycolate and titanium malate water-soluble precursors at alkaline and acidic conditions was investigated. Thermal decomposition experiments were carried out using thermo gravimetric (TG) analysis and the phase structure was determined by powdered X-ray diffraction (PXRD) analysis. The phase

The ground-state properties of ZnO compound in the Wurtzite-type structure are investigated using the optimization of total-energy calculations based on the full-potential augmented plane-wave (FP-LAPW) method within the density functional theory (DFT). The exchange–correlation potential for structural properties is calculated by the generalized gradient approximation (GGA), while for electronic properties

We consider the interacting helical liquid system at the one-dimensional edge of a two-dimensional topological insulator, coupled to an external magnetic field and s-wave superconductor and map it to an XYZ spin chain system. This model undergoes quantum Berezinskii–Kosterlitz–Thouless (BKT) transition with two limiting conditions. We derive the renormalization group (RG) equations explicitly and also

The real-space total scattering atomic Pair Distribution Function (PDF) method has been used to study the effect of temperature (T) on the structural features of the manganite Nd0.5 Sr0.5MnO3. The powder X-ray diffraction data were collected as a function of T ranging from 92 to 300 K. The PDF data were analyzed at a Qmax value of 28Å−1 and a room temperature model was used for the refinement of the