Domain matching epitaxy stabilized metastable, tetragonal BiFeO3 on symmetry-mismatched c-plane ZnO

We report the stabilization of metastable tetragonal BiFeO3 epilayer on ZnO(0001) surface. X-ray reciprocal space map characterizations show that the BiFeO3 film is of true tetragonal symmetry, but not the commonly observed monoclinic structure. The critical thickness of the tetragonal BiFeO3 is higher than 140 nm, much larger than that reported previously. Despite the considerable lattice mismatch and symmetry mismatch, tetragonal BiFeO3 can be formed on ZnO(0001) though domain matching epitaxy which is featured by anisotropic growth. We show that by taking into account the elastic energy during the initial semi-coherent growth, the tetragonal phase is lower than the thermally stable rhombohedral phase in total energy by 70 meV per formula unit. Moreover, local piezoelectric characterizations reveal a coercive field of 360 kV/cm and a piezoelectric constant of 48 pm/V. The integration of tetragonal BiFeO3 with robust ferroelectricity on the platform of ZnO has potentials for all-oxide electronics applications.

The structural and magnetic properties of single-crystal Gd4Ga2O9

The crystalline structures and magnetic and thermodynamic properties of a Gd4Ga2O9 single crystal grown with the optical floating zone technique have been investigated. Gd4Ga2O9 crystallizes in a monoclinic structure with the space group P21/c at room temperature. Temperature-dependent magnetic susceptibility measurements along the three crystallographic axes reveal a paramagnetic (PM) behavior between 2 and 300 K. A Curie–Weiss (CW) law fit was carried out and the CW temperature θCW and magnetic frustration parameter f were calculated; these suggest antiferromagnetic (AFM) interactions between Gd3+ spins and a strong magnetic frustration. The field dependence of the magnetization at 2 K further confirms the magnetic frustration characteristics. A distinct λ-shaped peak at 1.4 K in the heat capacity curves suggests a transition from the PM to AFM phase. The magnetic entropy is contributed solely by Gd3+ ions.

Electronic irradiation of TlInSxSe2−x (x = 1): Morphology, structure and raman scattering

It is shown that the replacement of a part of sulfur atoms with selenium atoms in a TlInS2 single crystal stimulates the formation of a single-phase state with a monoclinic structure (space group [Formula: see text]/[Formula: see text] in TlInS[Formula: see text]Se[Formula: see text] ([Formula: see text]). Irradiation with 2 MeV electrons and a fluence of [Formula: see text] electron/cm2 of powder TlInS[Formula: see text]Se[Formula: see text] ([Formula: see text]) leads to an increase in the crystallite size from 56.5 nm to 65 nm, which is most likely associated with a decrease in the interface. The difference between the surface morphology of the synthesized TlInS[Formula: see text]Se[Formula: see text] ([Formula: see text]) single crystal and the surface morphology of the TlInS2 single crystal is established, which consists in a decrease in the height and width of the roughness in TlInS[Formula: see text]Se[Formula: see text] ([Formula: see text]). Irradiation of a TlInS[Formula: see text]Se[Formula: see text] ([Formula: see text]) single crystal with electrons with a fluence of [Formula: see text] electron/cm2 does not lead to a change in the height of the tubercle on its surface, and the average value of its width increases more than ten-fold. The identity of the peaks in the Raman spectra of the TlInS[Formula: see text]Se[Formula: see text] ([Formula: see text]) single crystal before and after its irradiation with electrons with an energy of 2 MeV and upto a fluence of [Formula: see text] electron/cm2, along with the absence of a shift of the peaks, indicates the radiation resistance of the TlInS[Formula: see text]Se[Formula: see text] ([Formula: see text]) single crystal.

Mo-Doped CuO Nanomaterial for Photocatalytic Degradation of Water Pollutants under Visible Light

Recently, metal oxide-based nano-photocatalysts have gained much attention in waste water remediation due to their outstanding properties. In this report, a novel Mo-doped CuO nanomaterial was successfully prepared and utilized for the degradation of methylene blue water pollutant. The molybdenum content was varied from 1–5 wt.% to obtain the desired modified CuO based nanomaterials. The crystalline structures of as prepared materials were investigated by XRD diffraction technique, which explored the successful fabrication of monoclinic structure based CuO nanomaterials. For morphological study, SEM and HRTEM techniques were probed, which had also proved the successful preparation of nanoparticles-based material. SAED is used to check the crystallinity of the sample. The EDX and XPS analysis were performed to evaluate the elemental composition of Mo-doped CuO nanomaterials. The optical characteristics were explored via UV-vis and PL techniques. These studies have showed that the energy bandgap of CuO was decreased from 1.55 eV to 1.25 eV due to Mo doping. The photocatalytic efficiency of Mo-doped CuO nanomaterials was evaluated by degrading methylene blue (MB) under visible light-irradiation. Among different Mo-doped CuO based nanomaterials, the 4 wt.% Mo-doped CuO sample have shown highest degradation activity against MB dye. These results verified that the optimized material can be used for photocatalytic applications, especially for the purification of waste water.

Thermal conversion of the hydrous aluminosilicate LiAlSiO3(OH)2 into γ-eucryptite

LiAlSiO3(OH)2 is a dense hydrous aluminosilicate which is formed from LiAlSiO4 glass in hydrothermal environments at pressures around 5 GPa. The OH groups are part of the octahedral Al and Li coordination. We studied the dehydration behavior of LiAlSiO3(OH)2 by a combination of TEM and multi-temperature PXRD experiments. Dehydration takes place in the temperature interval 350–400 °C. Above 700 °C LiAlSiO3(OH)2 is converted via a transient and possibly still slightly hydrous phase into γ-eucryptite which is a metastable and rarely observed polymorph of LiAlSiO4. Its monoclinic structure is built from corner-sharing LiO4, AlO4 and SiO4 tetrahedra. The ordered framework of AlO4 and SiO4 tetrahedra is topologically equivalent to that of cristobalite.

Features of the synthesis of highly dispersed alumophosphates AlPO4·nH2O

Aluminum orthophosphate of the composition AlPO4·2H2O with a monoclinic structure identical to the structure of the natural mineral metavariscite was obtained by condensation method during hydrothermal treatment of alumophosphate solutions with a concentration (g/l) of Al2O3 90 – 115, P2O5 340 – 440 in the temperature range 95–99 °C. For the first time, the role of aging of the alumophosphate system in shortening of the induction period, simultaneous nucleation of primary particles in the entire volume of the solution and the formation of a pasty product with a predominant particle size of 1–10 μm, in contrast to 30–50 μm, characteristic of a fine-crystalline product obtained without aging of the solution, is established. It is shown that pasty AlPO4·2H2O, in comparison with fine-crystalline, is hardly soluble in HCl even under prolonged heating. The influence of P2O5 content in the alumophosphate solution, the conditions of its aging and the duration of hydrothermal treatment on the particle size distribution for synthesized aluminum orthophosphates have been established. Anhydrous alumophosphate obtained by dehydration of pasty AlPO4·2H2O in the temperature range of 150–200 °C with subsequent heat treatment at 900 °C is readily soluble in acids, and the predominant particle size is 5–13 μm.

A Study of Crystallographic and DC Electrical Characteristics of PPy/Ag Nanocomposites

ABSTRACT: Polypyrrole and polypyrrole / silver nanocomposites were fabricated by in-situ polymerization employing Ammonium Persulphate as an oxidizing agent. Nanocomposites were synthesized by combining polypyrrole and silver nanoparticles in various weight percentages (0.1%, 0.5%, 3%, 5% and 7% wt.). Crystallographic data were collected using X-ray diffraction. PPy particles were found to have an orthorhombic symmetry. In contrast, PPy/Ag nanocomposites were reported to have monoclinic structure. The crystallite size was determined by XRD using Scherrer equation and considered to be within 49 nm range. DC conductivity of pelletized samples was evaluated in the temperature range of 323.15k to 453.15k. The conductivity displayed an increase when the temperature is increased from 323.15k to 453.15k. Activation energies were determined from plots of Arrhenius for all nanocomposites. The findings indicated that the activation energy decrease with increasing the weight percentage of Ag nanoparticles in the nanocomposites.

AVALIAÇÃO DA ESTRUTURA ELETRÔNICA DA FASE MONOCLINICA DO ÓXIDO DE NIÓBIO COM BASE NO USO DE DIFERENTES FUNCIONAIS DE DENSIDADE

ASSESSMENT OF THE ELECTRONIC STRUCTURE OF THE MONOCLINIC PHASE OF NIOBIUM OXIDE BASED ON THE USE OF DIFFERENT DENSITY FUNCTIONALS. Niobium oxides, Nb2O5, are considered semiconductor materials with very attractive physical and chemical properties for applications in many areas, such as catalysis, sensors, medical, aerospace, etc. Especially, the characterization of Nb2O5-based nanostructures with monoclinic structure has received much attention in recent years. However, despite the great importance of this system, some of its fundamentals properties are still not fully understood. Hence, this work aims to apply the theoretical methodologies through Density Functional Theory (DFT) calculations in periodic models based on the use of different density functionals (like B1WC, B3PW, B3LYP, PBE0, PBESOL0, SOGGAXC, and WC1LYP) to investigate the physical and chemical properties of the monoclinic structure of Nb2O5. The band structures, energy bandgap, density of state, and vibrational properties, as well as order-disorder effects on the monoclinic structure of Nb2O5 are investigated in this study. Our theoretical results show a better agreement with experimental data for the B3LYP functional and hence lead to new perspectives on the deeper physicochemical understanding of the monoclinic Nb2O5. From these computational tools, it is possible to unravel the relations between structure and properties, which may contribute to the future development of new devices and applications based on these materials.

Conformational polymorphs of 3-cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,2,4-oxadiazole

The dipharmacophore compound 3-cyclopropyl-5-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-1,2,4-oxadiazole, C12H11N5O, was studied on the assumption of its potential biological activity. Two polymorphic forms differ in both their molecular and crystal structures. The monoclinic polymorphic form was crystallized from more volatile solvents and contains a conformer with a higher relative energy. The basic molecule forms an abundance of interactions with relatively close energies. The orthorhombic polymorph was crystallized very slowly from isoamyl alcohol and contains a conformer with a much lower energy. The basic molecule forms two strong interactions and a large number of weak interactions. Stacking interactions of the `head-to-head' type in the monoclinic structure and of the `head-to-tail' type in the orthorhombic structure proved to be the strongest and form stacked columns in the two polymorphs. The main structural motif of the monoclinic structure is a double column where two stacked columns interact through weak C—H...N hydrogen bonds and dispersive interactions. In the orthorhombic structure, a single stacked column is the main structural motif. Periodic calculations confirmed that the orthorhombic structure obtained by slow evaporation has a lower lattice energy (0.97 kcal mol−1) compared to the monoclinic structure.