We investigated the heat capacity and thermal conductivity of UN using first principles methods. The generalized gradient approximation (GGA) of the Perdew, Burke, and Ernzerhof functional, developed for solids (/PBEsol) as implemented in Quantum ESPRESSO (QE) and associated codes (EPW, Boltztrap, ShengBTE), was used. We evaluated the energy of the UN to be lower for ferromagnetic ordering than non-magnetic

In this study, Fe–[email protected]2 core–shell particles were synthesized by a fluidized bed chemical vapor deposition process at various gaseous C8H20O4Si precursor concentrations (2.0–5.5 vol%). The substrate temperature and deposition times for the study were 920 K and 30 min, respectively. The influence of gaseous C8H20O4Si precursor concentration on the microstructures and performances of the

Nanodiamonds containing negatively charged nitrogen vacancy (NV−) centres are highly promising biolabels due to NV− photostability and spectral range. For effective cell tracking we require NV− to be stable in this charge state, but it is known that nanodiamond surfaces may alter the NV charge state; intermittent fluorescing and conversion to NV0 are frequently observed. Different models have been

We investigate the carrier transport mechanism in Br-doped SnSe2 single crystals by characterizing electrical properties in the high-temperature (T) region (300–500 K). In-plane electrical resistivity decreases with the introduction of Br dopant in layered SnSe2 single crystals owing to the increase of the electron carrier concentration (ne), indicating Br is an efficient electron donor for SnSe2.

The application of hierarchically porous sodium dodecylbenzene sulfonate (SDBS) modified vaterite microspheres (Hr-SMV) for the selective adsorption of toxic cationic dyes has been explored in this work. Hr-SMV has been synthesized using a facile and low-cost precipitation method. X-Ray diffraction (XRD), Fourier transform infrared (FTIR), Scanning electron microscopy (SEM), Thermogravimetric analysis

The porous Co-based spinel composite oxides containing different transition metals (Cu, Fe, Ni, Mn, and Ce) were prepared by soft-template method for ethanol complete oxidation in air. The physicochemical properties of the prepared oxides were characterized by XRD, BET, H2-TPR, and O2-TPD. The results indicate that the transition metal ions can be dissolved into the Co3O4 lattice to form Co-based spinel

The DFT based full-potential linear augmented plane-wave method has been employed to simulate computationally the Li2B4O7 scintillator with isolated Ag1+ impurity substituting for the Li1+ ion. With the objective to investigate the physics of the Ag1+ defect in pre- and post-irradiated compound, the unit cell of the Li2B4O7:Ag has been differently charged. It was found that additional electrons and

According to the mass law, low-frequency sound attenuation is very difficult in engineering because the mass and space of structures are usually limited. In this paper, we propose a plate-type acoustic metamaterial with good sound insulation in low-frequency ranges. By attaching multilayered rubber and metal cylinders on a thin plate, multiple flexural wave band-gaps at low-frequency ranges are obtained

For the first time, we synthesized ultrasmall colloidal CuIn3Se5 quantum dots (QDs) with an average diameter of 3.5 nm and they were used to obtain nearly continuous ink-coated films by the hot-injection method. Copper chloride, indium chloride, and selenium were used as reagents in oleylamine as the solvent to synthesize CuIn3Se5 QDs without other organometallic precursors. The synthesized CuIn3Se5

Solid nitrogen has received widespread attention. In this paper, the calculated structural, electronic, phonon and mechanical properties are used to investigate the phase transition of solid nitrogen (space group P42/mnm). Acoustic phonons can be divided into two parts. One acoustic phonon shows that tetragonal solid nitrogen is dynamically stable at c-axis, while the remaining two acoustic phonons

In the work, the relative stability of the single substitutional defect MBi, single oxygen vacancy defect VO and the complex defect MBi-VO (M = Li, Na, K, Rb, Cs) in α-Bi2O3 as well as their influences on the electronic properties and optical absorption spectrum of α-Bi2O3 are investigated using hybrid density functional calculations. It is shown that the complex defect MBi-VO is easier to form than

To understand the interplay between lattice structure and spin degrees of freedom, a bulk-Gd lattice as a hexagonal close-packed structure was generated and populated with paramagnetic Gd3+ ions with random projections (MSGd(i), i = 1, 245, or 443). Isotropic interactions of every site with their 12 nearest neighbors were taken into account. On the basis of the Monte Carlo Metropolis algorithm, the

In this study, pellet samples of (Na0.5K0.5)1-yLiyNbO3, (NKLN) y ≤ 0.06, were prepared using a conventional solid-state reaction method with double sintering. The temperature-dependent dielectric constant and high-temperature X-ray diffraction characteristics of the prepared compositions were observed. Four consistent distinct phases were determined according to the observations as follows. For the

We fabricated Sn-doped TiO2 nanotubular film via annealing of anodized TiO2 nanotubes grown on F–SnO2 (FTO) glass. Annealing was carried out at 500 °C in ambient air. Anatase crystal structure was achieved with no change in nanotubular morphology in respect to as-anodized amorphous TiO2 nanotubes. The X-ray photoelectron spectroscopy analysis revealed Sn on the surface of TiO2 film, following the thermal

We report the structural stability and compressibility behavior of 5B transition metal (TM) monoborides VB and TaB under high pressure. For the study, VB was synthesized in single phase by arc melting method followed by repeated annealing treatments and intermediate grinding; and TaB was procured. High pressure X-ray diffraction studies were carried out using synchrotron X-ray radiation up to 37.5

Neutron diffraction and magnetization measurements of the Bi0.85Ca0.15Fe1-xMnxO3+δ (x = 0.4, 0.5) compounds have been performed at room and low temperatures to disclose the effect of the mixed-valence Mn substitution on the magnetic structure and properties of the Ca-doped bismuth ferrites near the polar/nonpolar phase boundary. It has been confirmed that the Mn substitution results in the filling

Surface thermodynamic properties related to nanoparticles size and morphology generate significant influences on their thermodynamic behaviors in different physicochemical processes. Herein, the electrode potentials of Ag nanoelectrodes formed with various particle sizes and morphologies of nano-Ag were determined at varying temperatures. Based on the method of electrochemistry, the surface thermodynamic

The growth of CdxMg0.125-xZn0.875O nanoparticles with yellow-orange luminescence is achieved up to 2.5 at. % Cd via a modified sol–gel process. X-ray diffraction analysis confirmed that all the nanoparticles have the hexagonal wurtzite structure. It is found that Cd doping has a considerable effect on the crystal size, microstrain, band gap, and photoluminescence of the Mg0·125Zn0·875O structure, originating

Perovskites (ABO3) are suitable for a wide range of applications because of their abundance, resistance to corrosion, and various properties, such as piezoelectricity, ferroelectricity, and ferromagnetism. Solar energy harvesting from ferroelectric materials has attracted much interest among researchers due to the generation of above band-gap photovoltages and switchable photoelectric responses, which

In this article, pure and co-doped multiferroic bismuth ferrite (BFO) nanoparticles were synthesized by sol-gel method. Samarium (Sm) and cobalt (Co) were used as co-dopants in BFO. The co-doped composites were Bi1-xSmxFe1-yCoyO3, where x = 0.1 and y = 0.05, 0.10, 0.15. Rietveld refinement of X-ray diffraction patterns has shown a well arranged crystalline rhombohedral structure with R3c space group

In the present study, iron (Fe)-reinforced novel composite materials were produced as alternative shielding materials. In this context, linear attenuation coefficients and mass attenuation coefficients (MAC), half- and tenth-value layers, mean free path (MFP) and effective atomic number were determined. An experimental gamma-ray transmission setup was utilized for determination of MAC values. To confirm

In this paper, we synthesized lead-free cesium bismuth iodide (Cs3Bi2I9) perovskite films by solution process using one-step spin-coating technique. Formation of Cs3Bi2I9 perovskite was confirmed by X-ray diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy and transmission electron microscopy analysis. The XRD analysis showed that all Cs3Bi2I9 perovskite films were polycrystalline

Stability and magnetic property analysis have been done for 3d transition metal doped rutile TiO2 using density functional theory. Applying spin polarized density of states calculation and spin-spin interaction study wherever possible, it has been seen that among all the 3d transition metal dopants only Fe doping can induce ferromagnetism in the TiO2 system. Anti-ferromagnetic spin ordering has been

We investigate defect-induced electronic and magnetic properties of zinc oxide (ZnO) nanocrystalline powders prepared by mechanical milling. The average crystallite size decreases as the milling time is increased but the wurtzite structure is stable even after 60 hours of milling. The structural properties are characterized by X-ray diffraction and transmission electron microscopy. The chemical composition

The present work investigated the temperature-dependent thermodynamic and structural characteristics of graphene-like monolayer boron carbide (g-BC3) using classical molecular dynamics simulations. Herein, we mainly focused on the temperature dependence of mean square displacement of thermally stimulated ripples and bending rigidity of g-BC3. We observed that at high temperatures, the specific heat

This study aimed to develop a highly efficient Ru catalyst using mixed oxide support of lanthanides and MgO. Mixed oxide support of Er2O3 with MgO showed higher catalytic activity for ammonia synthesis among other lanthanides. Therefore, MgO–Er2O3 mixed oxide supports with different molar ratios of Mg/Er were prepared by the co-precipitation method. 1% Ru was deposited by the impregnation method using

In this study, a simple targeted etching approach was developed for the controlled fabrication of mesoporous Li4Ti5O12 (LTO) hollow spheres, which can be used as an advanced anode material in lithium-ion batteries. We investigated the controllable synthesis of mesoporous LTO hollow spheres with various hollow structures based on different compositions, such as yolk-shelled and hollow structures with

The electronic and transport properties of sawtooth penta-graphene nanoribbons (SSPGNRs) are investigated using density functional theory and semi-empirical extended Hückel method in combination with nonequilibrium Green functions. The configurations are theoretically studied in terms of bare edges (Bare-SSPGNR) and edges terminated by non-metallic atoms (H, P, Si) such as: identical edge termination

In this work, the structural, mechanical, electronic and optical properties of Be3X2 (X = N, P, As) were studied using first-principles calculations. Structural parameters of Be3N2 and Be3P2 agree well with their experimental values. The calculated band gap of Be3N2 is in good agreement with the available experimental value. Moreover, the calculated results show that three compounds are found to have

We present measurements of magnetic, transport and electronic properties obtained for polycrystalline CeNi2Al3 intermetallic compound. Magnetic susceptibility χ(T) was investigated in the range from 2 to 700 K, and its behavior is characteristic of a compound with unstable valence, varying between Ce3+ and Ce4+. In the temperature range down to 2 K there was no trace of magnetic order, no anomalies

The TiO2/Ti3C2Tx composites were invented by solvothermal processing, which was studied that the morphology and photocatalytic activity depend on the synthesis temperature (160–220 °C). The photocatalytic activity of the facet exposed TiO2/Ti3C2Tx composites was evaluated by degradation of the methyl orange (MO) under 500 W Mercury light. As a result, the photocatalytic efficiency for degradation of

The density functional theory with the Hubbard U parameter method was used to evaluate the lattice structure, electronic structures, and optical spectra of MgAl2O4 crystals with cation vacancies. We analyzed the electronic structures of oxygen atoms around the cation vacancies. The holes prefers to distribute themselves on all the nearest oxygen atoms around the vacancy rather than to localize on a

xHfO2-(1-x)α-Fe2O3 (x = 0.1, 0.3, 0.5 and 0.7) nanoparticles system was obtained using mechanochemical activation by high energy ball milling for time periods ranging from 0 to 12 h. X-ray diffraction patterns revealed the presence of two phases, a hafnium-doped hematite and an iron-doped hafnia, which competed with each other to form a solid solution. The trend observed in the lattice parameters using

In this work, the effective field theory is used to investigate the electrocaloric effect (ECE) of a ferroelectric nanocube with core-shell morphology described by the transverse Ising model. We have elucidated the influences of the external electric field ΔE and interfacial coupling Jint/Jc on the thermal and electrocaloric properties. The heat capacity, internal energy, entropy, and changes in entropy

This study investigated the radiation shielding capacity of undoped polymer composite and lead (II) chloride (PbCl2)-containing polymer composite samples. The PbCl2 and polyester resin were used as filler and base materials, respectively. The PbCl2 was added to the polyester resin from 5 wt% to 20 wt%, and so an undoped polymer composite and four polymer composite samples each with different PbCl2/polymer

Different rare-earth (Ho, Gd, Sm, Pr, and La)-doped nickel ferrites were prepared through the sol-gel citrate auto-combustion method. Rietveld refinement of the X-ray diffraction patterns confirmed the formation of an orthorhombic impurity phase for each doped sample. Structural parameters, including lattice parameter, crystallite size, microstrain, and different bond lengths, were calculated. Field

This work presents the structural, morphological, upconversion luminescence and Thermoluminescence properties of Sr2CeO4:Er3+,Yb3+ (SCO:Er, Yb) phosphors synthesized by a simple combustion method. The X-ray diffraction technique revealed that all the samples maintained their orthorhombic phase even for Yb concentrations as high as 12 mol%. Moreover, the morphological analysis by scanning electron microscopy

Silver nitrate of desired concentration was doped in the as-synthesized MCM-41 mesoporous silica and the prepared samples are spin coated onto interdigitated thin films with silver on glass slide. The interdigitated thin film electrodes made of silver were fabricated by RF-magnetron sputtering with power of 60 W at 7.2 × 10−2 mbar. The synthesized samples were characterized for structural and morphological

In this study, a composite comprising WC particulate-reinforced α−SiAlON was fabricated by spark plasma sintering (1750 °C/40 MPa/25 min) in order to develop a hard-to-hard phase configuration and to toughen the hard matrix through particulate reinforcement. Irrespective of the composition, the sintered samples were almost theoretically dense. The nature of the overall sintering process for the composite