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N-substituted 2-cyclopropyl-3-R-quinazoline-4()-ones [R: NH2 (1), N=CH(2-hydroxyphenyl) (2)] and Ni(II) chelate compound of 2-cyclopropyl-3-[(Z)-(2-hydroxybenzylidene)amino]quinazoline-4(3H)-one (3) were synthesized and their structures and properties were characterized using X-ray diffraction data, computational optimization, 1H and 13C NMR, IR spectroscopy, and diffuse reflectance spectra. Compounds 1 and 2 are monoclinic (space group P21/n). Unit cell parameters (a, b, c) are 9.2529; 4.7246; 22.3460 Å and 10.2811; 4.6959; 30.972 Å for 1 and 2, respectively. Nickel(II) chelate compound crystallizes in an orthorhombic crystal system (space group Pbca). Unit cell parameters (a, b, c) for 3 are 26.5010; 14.8791; 8.904975 Å, respectively. Schiff base 2 in the crystalline state exhibits two rotary isomers in a molar ratio of 1:3, among which only a minor component as a bidentate ligand can form compound 3 with Ni(II) ion. Nickel(II) ion in 3 is coordinated by N donor atoms and deprotonated O atoms of Schiff base ligands to form square-planar chelate node NiN2O2. All synthesized compounds revealed high antifungal activity against bread mold (Mucor mucedo). [ABSTRACT FROM AUTHOR]

In this study, an efficient mechanoluminescent material, namely Y 3 GaO 6 :Tb3+, with green emission was prepared by high-temperature solid-phase synthesis. X-ray diffraction (XRD) shows that the samples belong to the orthorhombic crystal system with the space group Cmc 2 1. The luminescence intensity of the materials is related to the content of the luminescent centers, and both photoluminescence (PL) and mechanoluminescence (ML) show that the optimum doping level of Tb3+ is 0.07. In both tensile and frictional applications, the ML intensity is linearly correlated with the magnitude of applied stress. Analysis of the thermoluminescence (TL) spectra indicates that the ML of the material arises from carriers released from the trap under stress stimulation, thus revealing its mechanism of ML property. Finally, the study demonstrates the mechanoluminescence pattern of Y 3 GaO 6 :Tb3+. [ABSTRACT FROM AUTHOR]

In this work, Ge0.9Er0.1S was synthesised by partially replacing Ge atoms with Er atoms. The crystal structure of the resulting compound was studied by X-ray diffraction. The research found that Er atoms can completely replace Ge atoms in the crystal structure. Therefore, the compound can crystallize into one phase. It was established that the structure of this compound corresponds to orthorhombic symmetry and space group Pnma. The crystallographic parameters of the Ge0.9Er0.1S compound were determined by analyzing the X-ray diffraction spectrum using the Rietveld method. Based on the obtained structure on different atomic planes, an explanation of the crystal structure of the Ge0.9Er0.1S semiconductor is given. It is established that one of the main elements in the formation of the crystal structure are the ionic radii of the elements Ge, Er and S. [ABSTRACT FROM AUTHOR]

YCr(1-x)MnxO3 is an intriguing member of the perovskite family, attracting significant interest due to its versatile properties and potential applications in various fields. Epitaxial orthorhombic YMn0.5Cr0.5O3 films are grown on STO substrates by pulsed laser deposition method. Well crystalline with (0 ℓ 0) orientation of YMn0.5Cr0.5O3 films are identified by X-ray diffraction. Field emission scanning electron microscopy used to capture the morphological behavior of crystalline YMn0.5Cr0.5O3 films. Temperature dependent dielectric properties are analyzed thoroughly. The magnetic properties of YMn0.5Cr0.5O3 films are characterized using physical property measurement system. There is a clear magnetic transition observed around 60K for three YMn0.5Cr0.5O3 films. Films deposited at 600oC exhibited high dielectric and magnetic properties. [ABSTRACT FROM AUTHOR]

The existing problem of photovoltaics (PV) seeks new efficient materials that can feed to the next level solar power generation under access universally. This study proposed the magnetic nanoparticles (NPs) of barium mono ferrite BaFe2O4 with transition metal Zn, nominated for its electrical properties to explore incorporation's effect on structural, physicochemical, and magnetic properties to develop the dynamics of charge carriers, stability, and possibly tackling the need of new competent materials for PV technology. ZnO nanoparticles are widely used in solar cells with wide band gap (3.1 eV to 3.37 eV), an optimized value as low as 1.35 eV was successfully achieved in the present work. BaFe2O4 NPs exposing orthorhombic system for photovoltaic application was surveyed for the first time to the best of our knowledge. The nanoparticles of Ba1−xZnxFe2O4 (x = 0.0, 0.2, 0.3, 0.5) scheme have been prepared by the sol–gel auto-combustion method. An inclusive structural examination has been executed for prepared samples by X-ray diffraction and RAMAN study. The rarely found orthorhombic crystal system with Pnma-62 was identified and a 3D visualization was drawn for the first time for BaFe2O4. The magnetic, dielectric, photovoltaic (PV), and optical properties using Vibrating sample magnetometer, Impedance Analyzer, Fluorescence spectrophotometer, and UV Visible diffuse reflectance spectroscopy correspondingly were also explored. The effectively aimed composition (Ba0.8Zn0.2Fe2O4, Ba0.7Zn0.3Fe2O4, and Ba0.5Zn0.5Fe2O4) revealing spherical NPs and the chemical bonds were verified by Energy dispersive X-ray spectroscopy, Scanning electron microscopy, and Fourier transform infrared spectrometer individually. Znx = 0.3 sample showed maximum magnetization of 15.3 emu/g with responsive polarization. The similar sample's photocurrent increased when it was illuminated, as per photovoltaic data of current–voltage curves measured by Electrochemical impedance spectroscopy. The energy band gaps for pristine sample decreased from 1.51 to 1.35 eV for Znx = 0.3, which was closer to a theoretical optimum band gap value of about 1.4 eV for PV cells. The photoluminescence emission also lied in the visible range 607 nm. A concept for the use of magnetic NPs in PV devices was offered by valuable optical, magnetic, and photovoltaic capabilities cooperating well in the improvement of the outcome and expresses the importance of barium mono ferrite nanoparticles for aimed application. [ABSTRACT FROM AUTHOR]

A sustainable solution to the energy crisis may be found in thermoelectric materials and generators, capable of transforming thermal energy into electrical energy or vice versa. SnSe is one of the emerging thermoelectric materials with distinctive properties. The main advantages of this compound are earth-abundant, inexpensive, non-toxic and it is also known for its high thermoelectric performance. Here we prepared Bi/Te co-doped SnSe polycrystals; whereas, Bi and Te are added with different compositions such as (x = 0.0,0.02,0.04,0.06 and y = 0.03) in (Sn1-xBixSe1-YTeY) matrix by using the solid-state reaction method. XRD data confirms the samples belong to the orthorhombic crystal system with the Pnma space group. DFT calculations were used to see structural stability and electronic properties for pure and doped SnSe samples. Temperature-dependent semiconducting behavior of the samples has been demonstrated by electrical resistivity. The Seebeck coefficient, correlated with carrier concentration and mobility, validates the p-type behavior for the pristine samples and the n-type behavior for co-doped samples. The dominant behavior of phonon scattering has been demonstrated by thermal conductivity analysis. After co-doping there is decrement in total thermal conductivity was observed which 1.3 times lower than SnSe. A theoretical calculation was used to validate experimental results to estimate electrical properties, Seebeck coefficient, specific heat capacity, thermal conductivity, and power factor using Quantum espresso code with Boltzmann transport Equation. 4% Bi-doped sample displayed a significant increment in electrical conductivity and an enhanced Seebeck coefficient, which led to the power factor enhancement of approximately 2.0 times in contrast to the pristine sample and enhanced ZT of about 0.055 which is 3.43 times higher than the pristine SnSe. [ABSTRACT FROM AUTHOR]

Three novel binary barium arsenides, Ba3As4, Ba5As4, and Ba16As11, were synthesized and their crystal and electronic structures were investigated. Structural data collected via the single-crystal X-ray diffraction method indicate that the anionic substructures of all three novel compounds are composed of structural motifs based on the homoatomic As–As contacts, with [As2]4− dimers found in Ba5As4 and Ba16As11, and an [As4]6− tetramer found in Ba3As4. Ba3As4 and Ba5As4 crystallize in the orthorhombic crystal system—with the non-centrosymmetric space group Fdd2 (a = 15.3680(20) Å, b = 18.7550(30) Å, c = 6.2816(10) Å) for the former, and the centrosymmetric space group Cmce (a = 16.8820(30) Å, b = 8.5391(16) Å, and c = 8.6127(16) Å) for the latter—adopting Eu3As4 and Eu5As4 structure types, respectively. The heavily disordered Ba16As11 structure was solved in the tetragonal crystal system with the space group P 4 ¯ 2 1 m (a = 12.8944(12) Å and c = 11.8141(17) Å). The Zintl concept can be applied to each of these materials as follows: Ba3As4 = (Ba2+)3[As4]6−, Ba5As4 = (Ba2+)5(As3−)2[As2]4−, and 2 × Ba16As11 = (Ba2+)32(As3−) ≈ 20[As2]4− ≈ 1, pointing to the charge-balanced nature of these compounds. Electronic structure calculations indicate narrow bandgap semiconducting behavior, with calculated bandgaps of 0.47 eV for Ba3As4, 0.34 eV for Ba5As4, and 0.33 eV for Ba16As11. [ABSTRACT FROM AUTHOR]

Perovskite-style materials are cathode systems known for their stability in solid oxide fuel cells (SOFCs). Pr0.5Sr0.5FeO3−δ (PSF) exhibits excellent electrode performance in perovskite cathode systems at high temperatures. Via VB subgroup metals (V, Nb, and Ta) modifying the B-site, the oxidation and spin states of iron elements can be adjusted, thereby ultimately adjusting the cathode's physicochemical properties. Theoretical predictions indicate that PSF has poor stability, but the relative arrangement of the three elements on the B-site can significantly improve this material's properties. The modification of Nb has a large effect on the stability of PSF cathode materials, reaching a level of −2.746 eV. The surface structure of PSF becomes slightly more stable with an increase in the percentage of oxygen vacancy structures, but the structural instability persists. Furthermore, the differential charge density distribution and adsorption state density of the three modified cathode materials validate our adsorption energy prediction results. The initial and final states of the VB subgroup metal-doped PSF indicate that PSFN is more likely to complete the cathode surface adsorption reaction. Interestingly, XRD and EDX characterization are performed on the synthesized pure and Nb-doped PSF material, which show the orthorhombic crystal system of the composite theoretical model structure and subsequent experimental components. Although PSF exhibits strong catalytic activity, it is highly prone to decomposition and instability at high temperatures. Furthermore, PSFN, with the introduction of Nb, shows greater stability and can maintain its activity for the ORR. EIS testing clearly indicates that Nb most significantly improves the cathode. The consistency between the theoretical predictions and experimental validations indicates that Nb-doped PSF is a stable and highly active cathode electrode material with excellent catalytic activity. [ABSTRACT FROM AUTHOR]

Al-Cu-Fe-Ce quasicrystalline-reinforced 6061 aluminum matrix composites were prepared through hot press sintering and treated with a solid solution and aging treatments. The influence of the solid solution and aging treatments on the microstructure and mechanical properties of the composites was investigated by XRD, EDS, SEM, and TEM. The results show that using Al-Cu-Fe-Ce quasicrystalline intermediate alloy as the reinforcing phase increases the interfacial areas of the composites and enhances the grain boundary strengthening effect, which is conducive to the improvement of the mechanical properties of the composites. And through the solid solution and aging treatment, the β phase and the Al2CuMg phase belonging to the orthorhombic crystal system, as well as the β″ phase and a small amount of the β′ precipitated phase, were formed in aluminum matrix composites, and these precipitated phases all existed in the composites in a fine and uniform distribution, which ensured the consistency of the mechanical properties of the materials and improved the mechanical properties of the composites. Meanwhile, the deficiency of quasicrystalline particle-reinforced 6061 aluminum matrix composites in age-hardening was solved and the age-hardening capability of the composites was further developed. This method provides a feasible process route for the preparation of high-performance aluminum matrix composites. The application of this process is expected to improve the mechanical properties and durability of this composite and offer a more reliable option for the application of aluminum matrix composites in aerospace, transportation, and other fields. [ABSTRACT FROM AUTHOR]

Metal sulfide nanoparticles are synthesized for their biomedical applications, including cancer drug targeting. This paper reports a novel nanocomposite made of praseodymium sulfide nanoparticles and poly-cyclodextrin. The praseodymium sulfide nanoparticles were synthesized hydrothermal, autoclaving the nitrate precursors at 150 °C for 18 hours. The material is characterized using XRD and shows an orthorhombic crystal system with high crystallinity. The size and morphology of the nanomaterial were optimized. The material shows a rod-shaped morphology, as seen in the TEM image, with 150 ± 3 nm length and 25 ± 5 nm width. Particle size analysis supports this size range. The colloidal particles were stable in the aqueous medium without precipitation at neutral pH. The elements in the material in the polymer-coated form and their electronic states are studied by X-ray photoelectron spectroscopy. Thermogravimetry confirms that the material contains about 18.5% of the weight of the polymer. The material has an observable magnetic property at room temperature due to the praseodymium element. The UV–vis–NIR absorption spectrum of the material shows a long absorption range that extends to 1200 nm. The drug 5-fluorouracil is encapsulated in the nanoparticles through host: guest association, and its release profile is analyzed. The release is modulated at a slightly acidic pH, indicating the pH-tunability. The nanoparticles and 5-fluorouracil were taken in the w/w ratio of 2:1 (2/1 mg in 1 mL of deionized water). Further, the in vitro anticancer activity of the drug-encapsulated material is screened on breast cancer and non-cancerous cell lines. The IC 50 values are reported, and the advantageous properties of the material as drug carriers are discussed. • Drug carrier nanorods are designed using praseodymium sulfide and poly-cyclodextrin. • The nanoparticles are weakly magnetic with low saturation. • It shows a long tail absorption band that extends up to the NIR-II wavelength range. • The encapsulated 5-fluorouracil is released continually for more than 10 days. • Drug-containing Pr2S3 nanoparticles are selectively active on MCF-7 cell lines. [ABSTRACT FROM AUTHOR]

A groundbreaking photocatalytic nanomaterial, Dy2NdSbO7, was fabricated smoothly using the hydrothermal synthesis technique for the first time. Apart from that, Dy2NdSbO7/Bi2WO6 heterojunction photocatalyst (DBHP) was initially fabricated using the solvothermal fabrication technique. X-ray diffractometer, Fourier-transform infrared spectrometer, Raman spectrometer, UV-visible spectrophotometer, X-ray photoelectron spectrometer, inductively coupled plasma optical emission spectrometer, transmission electron microscope, and X-ray energy dispersive spectroscopy have been applied to evaluate and investigate the thetastructure, morphology, and physicochemical properties of synthesized samples. The results confirmed that the pyrochlore-type crystal structures of Dy2NdSbO7 belonged to the Fd3m space group with the cubic crystal system and the β-pyrochlore-type crystal structures of Bi2WO6 which belonged to the Pca21 space group with orthorhombic crystal system. Under visible light exposure for 155 min (VLP-155min) using DBHP in the capacity of the photocatalytic nanomaterial, the removal efficiency of chlorpyrifos (CPS) saturation reached 100%. Comparison of CPS removal efficiency after VLP-155min revealed that DBHP exhibited higher removal efficiency than Dy2NdSbO7, Bi2WO6, or N-doped TiO2 photocatalyst, with removal efficiency 1.15 times, 1.23 times, or 2.55 times higher, respectively. Furthermore, the oxidizing capability of free radicals was investigated using trapping agents. Results demonstrated that superoxide anions exhibited the strongest oxidative capability, followed by hydroxyl radicals and holes. The results presented in this study lay a robust groundwork for future investigations and advancements in the field of highly efficient heterostructure material. These findings have significant implications for the development of environmental remediation strategies and provide valuable insights into sustainable solutions for addressing CPS contamination. [ABSTRACT FROM AUTHOR]

Structural, bonding, electronic, elastic and optical properties of X3In2As4 (X = Sr, Eu) Zintl phases are calculated theoretically. We used ab-initio simulations using the Vienna Ab Initio Simulation Package (VASP). Structural analysis reveals that Sr3In2As4 and Eu3In2As4 belong to the orthorhombic crystal system. The calculated structural parameters are in good agreement with previously reported results. Electronic properties (band structure and DOS) disclose that both Zintl phases are direct band gap semiconductors. The phonon-based band structures, total and partial density of states confirmed the dynamical stability due to the unavailability of imaginary phonons in all high symmetry directions. The studied Zintl phases meet the criteria of mechanical stability. The computed elastic properties indicate that the Eu3In2As4 has high hardness and shows more stability in comparison with Sr3In2As4. For both Zintl phases, calculations unveil the high anisotropic behavior of mechanical properties. Significant anisotropy was observed for the parallel and perpendicular components in the frequency-dependent optical spectra. [ABSTRACT FROM AUTHOR]

The present work elucidates the fabrication of Barium Lanthanum Oxide nanosheets (BaLa2O4 NSs) via a simple one-pot precipitation method. The acquired results show an orthorhombic crystal system with an average crystallite size of 27 nm. The morphological studies revealed irregular-shaped sheets stacked together in a layered structure, with the confirmation of the precursor elements. The diffused reflectance studies revealed a strong absorption between 200 nm and 350 nm, from which the band-gap energy was evaluated to be 4.03 eV. Furthermore, the fluorescence spectrum was recorded for the prepared samples; the excitation spectrum shows a strong peak at 397 nm, attributed to the 4F7/2→4G11/2 transition, while the emission shows two prominent peaks at 420 nm (4G7/2→4F7/2) and 440 nm (4G5/2→4F7/2). The acquired emission results were utilized to confirm the color emission using a chromaticity plot, which found the coordinates to be at (0.1529 0.1040), and the calculated temperature was 3171 K. The as-prepared nanosheets were utilized in detecting latent fingerprints (LFPs) on various non-porous surfaces. The powder-dusting method was used to develop latent fingerprints on various non-porous surfaces, which resulted in detecting all the three ridge patterns. Furthermore, the as-synthesized nanosheets were used to degrade methyl red (MR) dye, the results of which show more than 60% degradation at the 70th minute. It was also found that there was no further degradation after 70 min. All the acquired results suggest the clear potential of the prepared BaLa2O4 NSs for use in advanced forensic and photocatalytic applications. [ABSTRACT FROM AUTHOR]

This study systematically investigates the molecular structure and electronic properties of 2-methoxy-4,6-diphenylnicotinonitrile, employing X-ray diffraction (XRD) and sophisticated computational methodologies. XRD findings validate the compound's orthorhombic crystallization in the P21212 space group, composed of a pyridine core flanked by two phenyl rings. Utilizing the three-dimensional Hirshfeld surface, the research decodes the molecule's spatial attributes, further supported by exhaustive statistical assessments. Key interactions, such as π–π stacking and H⋯X contacts, are spotlighted, underscoring their role in the crystal's inherent stability and characteristics. Energy framework computations and density functional theory (DFT) analyses elucidate the prevailing forces in the crystal and reveal geometric optimization facets and molecular reactivity descriptors. Emphasis is given to the exploration of frontier molecular orbitals (FMOs), aromaticity, and π–π stacking capacities. The research culminates in distinguishing electron density distributions, aromatic nuances, and potential reactivity hotspots, providing a holistic view of the compound's structural and electronic landscape. Concurrently, molecular docking investigates its interaction with the lipoprotein-associated phospholipase A2 protein. Notably, the compound showcases significant interactions with the protein's active site. Molecular dynamics simulations reveal the compound's influence on protein stability and flexibility. Although the molecule exhibits strong inhibitory potential against Lp-PLA2, its drug development prospects face challenges related to solubility and interactions with drug transport proteins. [ABSTRACT FROM AUTHOR]

A systematic study of the phase composition of quenched binary titanium alloys with d-metals of groups 5–11 from periods four to six was carried out using the methods of X-ray diffraction analysis. It was found that the formation of the orthorhombic α″-phase depends on the position of the alloying metal in the periodic table. The formation of the α″-phase occurs only in the systems Ti-V, Ti-Nb, Ti-Mo, Ti-Ru, Ti-Ta, Ti-W, Ti-Re, Ti-Os and Ti-Ir, and in other systems, it does not occur. It was found that the critical parameter for the formation of the α″-phase is the difference in the size of titanium atoms and those of the alloying metal {(rTi − rMe)/rTi 100%}. The formation of the α″-phase occurs only in systems where this value is lower than 9 at.%. [ABSTRACT FROM AUTHOR]

Herein we report, an efficient red-emitting phosphor Ca 3 Ga 4 O 9 :Eu3+ (Eu3+: CGO) was synthesized via a conventional solid-state reaction technique. The physicochemical properties of the given oxide phosphors were investigated in terms of structural, elemental, compositional, and optical characteristics. The XRD study indicates that the compound CGO and Eu3+: CGO have been crystallized in an orthorhombic crystal system with the space group of Cmm2. The nature of the oxidative state of the elements and their compositional ratios were demonstrated by the XPS and EDS studies. The SEM analysis of the phosphor samples reveals micro flakes embedded in rod-like morphology. UV–Visible diffuse reflectance studies were performed to study the optical properties of the oxide phosphors. The optical energy gap value has been calculated using Kubelka-Munk equations and the values have a reducing trend due to the addition of the Eu3+ ion. The photo-emissive properties of the Eu3+ doped samples were illustrated by the PL analysis with the excitations of 465 nm and 394 nm (7F 0 -5D 2 and 7F 0 -5L 6) respectively. The photometric (color coordinates, color purity, and correlated color temperature) parameters were also calculated. The Eu3+ doped samples show a high color purity within the range of 96.75–98.71%. The correlated color temperature (CCT) was also computed from the calculations which have the values from 1819 K to 1898 K. These results depict that the prepared Eu3+ ions doped oxide phosphor will be an efficient red-emitting candidate for white LED application. [ABSTRACT FROM AUTHOR]

In this paper, detailed studies of structural, micro-structural, dielectric, electrical and magneto-electric characteristics of chemically synthesized a new double perovskite, BiSrFeCeO6 (strontium cerate-modified bismuth ferrite), are reported. The basic crystal data (unit cell dimension and orthorhombic crystal system) of the compound were obtained by analysing the room temperature X-ray powder diffraction data. Study of the surface microstructure of a sintered pellet sample, recorded by scanning electron microscope at room temperature, reveals the formation of high-density sample with the homogeneously and uniformly distributed grains of different size and shape. Analysis of frequency-temperature dependence of dielectric parameters and nature of hysteresis loop has exhibited the ferroelectric characteristics of the material. Studies of complex impedance and modulus components at different temperatures and frequencies have provided electrical characteristics of grains and grain boundaries present in the material, which are closely related to its microstructure. Thus, the correlation between the crystal structure with electrical properties and relaxation mechanism of the prepared sample has been established. The type of dielectric relaxation process and mechanism occurred in the compound have also been studied not only by analysis of the dielectric properties (εr, tan δ) and impedance parameters, but also from the study of frequency-temperature conductivity. The existence of negative temperature coefficient of resistance (NTCR) characteristics in the material has been confirmed from the temperature and dc conductivity analysis. Similarly, the frequency and ac conductivity analysis show that the studied compound follows Jonscher's universal power law. Based on the structural, ferroelectric, magnetic and magneto-electric characteristics, multiferroism in the new composition of bismuth ferrite has been established. [ABSTRACT FROM AUTHOR]

The grossular garnet from rodingite-type rock from the Suva Česma area in western Serbia is characterized with its weak anisotropic nature. Because its anisotropy could indicate a non-cubic lower symmetry, SEM-EDS and Rietveld powder refinement methods were used. The SEM-EDS results have shown that the garnet has a (Ca3.00Mn0.01)3.01(Al1.82Fe0.15Ti0.02)1.99(Si2.97Al0.03)3.00O12 chemical composition (i.e., Grs91Adr08), which can be more specifically explained as ferric iron containing grossular. The next step further used Rietveld powder refinements of the various crystal structures in the Ia‾3d, R‾3c, R‾3, I41/a, Fddd, C2/c, and I‾1 space groups as well as a single mixture, which was followed by a comparative analysis of the R-values, site occupancy factors, and bond lengths and angles. The synthesis of these results showed both that the studied grossular garnet is not cubic and that it crystallized in the disordered Fddd space group with the final RB = 5.29% and RF = 1.75%. It was presumed that the grossular formed at temperatures between 150 and ~600 °C. [ABSTRACT FROM AUTHOR]

The effect of elastic constants, cij, on the nature (easy or difficult) of a cleavage system in mono-crystalline YBa2Cu3O7−δ is investigated by employing a novel three-dimensional eigenfunction expansion technique, based in part on the separation of the thickness variable and partly on a modified Frobenius-type series expansion technique in conjunction with Eshelby–Stroh formalism. Out of the three available, complete sets of elastic constants, only the experimental measurements using resonant ultrasound spectroscopy merit serious attention, despite reported values of c12 and, to a lesser extent, c66 being excessively high. The present investigation considers six through-thickness crack systems weakening orthorhombic mono-crystalline Yttrium barium copper oxide (YBCO) plates. More importantly, the present investigation establishes sufficient conditions for crack path stability/instability, which entail a cleavage system being easy or difficult, i.e., whether a crack would propagate in its original plane/direction or deflect to a different one. This criterion of fracture mechanics is then employed for accurate determination of the full set of elastic constants of superconducting mono-crystalline YBCO. Finally, heretofore unavailable results pertaining to the through-thickness variations of stress intensity factors and energy release rates for a crack corresponding to symmetric and skew-symmetric hyperbolic cosine loads, which also satisfy the boundary conditions on the plate surfaces, bridge a longstanding gap. [ABSTRACT FROM AUTHOR]

In this paper, detailed studies of structural, micro-structural, dielectric, electrical and magneto-electric characteristics of chemically synthesized a new double perovskite, BiSrFeCeO6 (strontium cerate-modified bismuth ferrite), are reported. The basic crystal data (unit cell dimension and orthorhombic crystal system) of the compound were obtained by analysing the room temperature X-ray powder diffraction data. Study of the surface microstructure of a sintered pellet sample, recorded by scanning electron microscope at room temperature, reveals the formation of high-density sample with the homogeneously and uniformly distributed grains of different size and shape. Analysis of frequency-temperature dependence of dielectric parameters and nature of hysteresis loop has exhibited the ferroelectric characteristics of the material. Studies of complex impedance and modulus components at different temperatures and frequencies have provided electrical characteristics of grains and grain boundaries present in the material, which are closely related to its microstructure. Thus, the correlation between the crystal structure with electrical properties and relaxation mechanism of the prepared sample has been established. The type of dielectric relaxation process and mechanism occurred in the compound have also been studied not only by analysis of the dielectric properties (εr, tan δ) and impedance parameters, but also from the study of frequency-temperature conductivity. The existence of negative temperature coefficient of resistance (NTCR) characteristics in the material has been confirmed from the temperature and dc conductivity analysis. Similarly, the frequency and ac conductivity analysis show that the studied compound follows Jonscher's universal power law. Based on the structural, ferroelectric, magnetic and magneto-electric characteristics, multiferroism in the new composition of bismuth ferrite has been established. [ABSTRACT FROM AUTHOR]

In this paper, nonlinear optical (NLO) active single-crystal 2-amino-6-ethoxy benzothiazolium diphenylacetate (BTDPA) crystallized in an orthorhombic crystal system with non-centrosymmetric space group P212121. The thermal studies (TG–DTA and DSC) and characterization studies such as FT-IR, FT-Raman, NMR, UV–Vis–NIR, PXRD, and NLO studies (Kurtz–Perry powder method) of BTDPA crystal were recorded and investigated. Molecular geometry of BTDPA was optimized using quantum chemical computational method with M06-2X functional and 6-31G** basis set. Frontier molecular orbitals, molecular electrostatic potential, and density of states were calculated for optimized geometry to see the trend of electronic charge distributions at ground state. The TD-M06-2X method was used to calculate electronic transitions which were compared with experimental UV–Visible spectrum of BTDPA. Additionally, at molecular-level static isotropic, anisotropic linear polarizability, and third-order NLO polarizability were also calculated which were found to be 42.33 × 10–24 esu, 24.27 × 10–24 esu, and 18.95 × 10–36 esu, respectively. The current investigation of BTDPA molecule highlights good optical and nonlinear optical properties which can be of added value in the field of optoelectronic and laser applications. [ABSTRACT FROM AUTHOR]

Single crystals of pure and Cdcl2 added sodium penta fluro antimonates, an electro optical crystal has been grown by slow evaporation technique. The grown crystals are subjected to single crystal X-ray diffraction, Fourier Transform Infrared(FTIR) studies, EDAX, UV-Vis studies and microhardness studies. Single crystal X-ray diffraction confirms that the crystal belongs to Orthorhombic system. The FTIR spectrum analysis has confirmed the functional groups in the grown crystal. The optical behaviour was examined by UV-Vis studies and found that the crystal is transparent in the entire visible region. Microhardness studies reveals the mechanical strength of the grown Crystal. The decomposition point of the sample was identified by TG/DTA studies. The samples was measured and Dielectric properties were measured at different frequencies and temperature. [ABSTRACT FROM AUTHOR]

EuScCuSe3 was synthesized from the elements for the first time by the method of cesium-iodide flux. The crystal belongs to the orthorhombic system (Cmcm) with the unit cell parameters a = 3.9883(3) Å, b = 13.2776(9) Å, c = 10.1728(7) Å, V = 538.70(7) Å3. Density functional (DFT) methods were used to study the crystal structure stability of EuScCuSe3 in the experimentally obtained Cmcm and the previously proposed Pnma space groups. It was shown that analysis of elastic properties as Raman and infrared spectroscopy are powerless for this particular task. The instability of EuScCuSe3 in space group Pnma space group is shown on the basis of phonon dispersion curve simulation. The EuScCuSe3 can be assigned to indirect wide-band gap semiconductors. It exhibits the properties of a soft ferromagnet at temperatures below 2 K. [ABSTRACT FROM AUTHOR]

The Ba 3 Y 2– x Er x (BO 3) 4 (х = 0.01, 0.05, 0.1, 0.15, 0.2, 0.25, 0.3) phosphors were obtained by crystallization from a melt. The Ba 3 Y 2 (BO 3) 4 crystal structure was refined from single crystal X-ray diffraction data to R = 0.037. Its anisotropic atomic displacement parameters for all atoms were refined for the first time. The borate crystallizes in the orthorhombic crystal system, space group Pnma with unit cell parameters a = 7.673(1), b = 16.44(1), c = 8.977(2) Å, V = 1132.3(3) Å3, Z = 4. These phosphors are isotypical to those of the A 3 M 2 (BO 3) 4 (A = Ca, Sr, Ba, M = Ln , Y, Bi) family. The crystal structure contains the isolated BO 3 triangles, two general and a special one independent crystallographic sites for large cations, which are disordered over sites. Thermal behavior of Ba 3 Y 2 (BO 3) 4 was investigated by high-temperature X-ray powder diffraction and thermal expansion coefficients are calculated in a wide temperature range. An inflections of temperature dependencies of the unit cell parameters is observed in a range 600–740 °C. Luminescence spectra, excitation and kinetic curves of the Ba 3 Y 2 (BO 3) 4 :Er3+ series are reported. A maximum luminescence intensity is observed for the x = 0.1 sample. According to vibrational spectroscopy data no structural changes upon activation of the Ba 3 Y 2 (BO 3) 4 matrix with the Er ions are observed. • Novel Ba 3 Y 2 (BO 3) 4 :Er3+ phosphors are prepared and characterized. • Thermal behavior of Ba 3 Y 2 (BO 3) 4 is investigated over wide range of temperatures. • The optimum doping concentration of Ba 3 Y 2 (BO 3) 4 :Er3+ was determined to be 5 at.%. • Discussion on expansion of A 3 M 2 (BO 3) 4 (A = Ca, Sr, Ba, M = Ln , Y, Bi) borates is given. [ABSTRACT FROM AUTHOR]

Under solvothermal synthetic condition, lactate derivatives (R)-5-(1- carboxyethoxy)isophthalic acid ((R)-H 3 CIA) and (S)-5-(1-carboxyethoxy)isophthalic acid ((S)–H 3 CIA) assembled with Ca(Ⅱ) and Mn(Ⅱ) ions to obtain enantiomers {[MnCa 0.5 ((R)-CIA)(H 2 O)]·((CH 3) 2 NH 2 CH 3 CO 2) 0.5 (H 2 O)} n (HU21- R ) and {[MnCa 0.5 ((S)-CIA)(H 2 O)]·((CH 3) 2 NH 2 CH 3 CO 2) 0.5 (H 2 O)} n (HU21– S ), respectively. Complexes HU21- R and HU21– S belong to orthorhombic crystal system with chiral space group I 2 1 2 1 2 1. Single crystal X-ray diffraction analysis revealed that all oxygen atoms of synthons (R)-CIA3- and (S)-CIA3- participated in the coordination with metal ions. Thus, semi-rigid (R)-CIA3- and (S)-CIA3- anions become rigid linkers in HU21- R and HU21– S . Fragments of (R)-CIA3- anion are connected by Ca(Ⅱ) ions to build right-handed double helical chains in HU21- R , while the enantiomeric left-handed double helixes are constructed by (S)-CIA3- fragments and Ca(Ⅱ) ions in HU21– S . Additionally, Mn(Ⅱ) centers and CIA3− anions resulted in a rare 4,4,4-connected net with point symbol of (42.62.82) 3 (42.64). Ca(Ⅱ) ions were further filed into Mn-CIA-framework to form a three dimensional structure with one dimensional channel. Moreover, magnetic test indicates that the framework has a canted antiferromagnetic behavior. Enantiomeric lactate derivatives as rigid synthons assembled with Ca(Ⅱ) and Mn(Ⅱ) ions to result in three dimensional helical heterometallic frameworks with one dimensional channels. [Display omitted] • Chiral heterometallic framework. • Double helical chain. • Lactate derivative as rigid synthon. [ABSTRACT FROM AUTHOR]

The organic aromatic 4-methoxy-2-nitroaniline single crystal was grown by the slow evaporation method. The single crystal X-ray diffraction (XRD) and powder XRD analyses show that the grown crystal belongs to an orthorhombic crystal system and the obtained unit cell parameters are a = 16.17 Å, b = 6.55 Å, c = 7.14 Å, α = 90°, β = 90°, and γ = 90°. The various functional groups present in the grown crystal were identified by using Fourier transform infrared (FTIR) and FT-Raman spectral analyses. The optical properties of the grown single crystal were analyzed by UV–Vis-NIR studies, and the optical parameters are calculated. The photoluminescence analysis reveals that the high-intensity emission peak was observed around 599 nm. The thermal (TG/DTA) analyses were used to investigate the melting and decomposition points of the grown 4-methoxy-2-nitroaniline single crystal. The Coats-Redfern and Horowitz-Metzger methods were used to calculate the kinetic and thermodynamic parameters like the activation energy (E), frequency factor (Z), enthalpy (ΔH*), entropy (ΔS*), and Gibbs free energy (ΔG*). The Agilent LCR meter was used to analyze dielectric properties at various temperatures ranging from 40 to 120 °C and frequencies ranging from 100 Hz to 1 MHz. The nonlinear optical properties of 4-methoxy-2-nitroaniline were measured using the Z-scan technique, with 532 nm diode pumped continuous wave (CW) Nd:YAG laser. [ABSTRACT FROM AUTHOR]

A phase field model for cubic to orthorhombic martensitic transformation (MT) at the nanoscale in a β titanium (Ti) alloy Ti-24Nb-4Zr-8Sn (in wt.%) is investigated by finite element simulation. The approach is based on phase field theory, time-dependent Ginzburg-Landau theory, and mechanical equilibrium equations. Partial differential equations (PDEs) were solved using the commercial software COMSOL Multiphysics. The morphology of the product phase exhibits plate-like or needle-like shapes that reduce the elastic strain energy of the system. The simulation result for random initial order parameters is in agreement with previous experimental observations. The final volume fractions of two different orthorhombic martensitic variants are not dependent on the initial conditions. [ABSTRACT FROM AUTHOR]

A novel nonlinear optical (NLO) single crystal of L-histidine phthalic potassium iodide (LHPPI) with dimensions of 8 × 8 × 3 mm3 was obtained from aqueous solution by slow solvent evaporation method. Single-crystal X-ray diffraction (SCXRD) results showed that the grown LHPPI crystal belongs to the orthorhombic crystal system with noncentrosymmetric space group P212121. Powder X-ray diffraction (PXRD) spectrum, the hkl plane orientations show the phase identity of the LHPPI crystal. The elemental composition of the grown LHPPI crystal was confirmed by EDS analysis. The functional groups were identified by fourier transform infrared (FTIR) study. The optical quality of the LHPPI crystal was studied using UV–Vis DRS spectrum analysis. The chemical etching studies were carried out to estimate the dislocation density. Vicker's microhardness study revealed that the LHPPI crystal exhibits reverse indentation size effect (RISE) and belongs to soft category. The dielectric constant (εr) and dielectric loss (ε') as a function of frequency were measured. The thermal properties of the LHPPI crystal were investigated by TG/DTA studies. The second harmonic generation (SHG) efficiency of the LHPPI crystal was measured by Kurtz–perry powder method. Thus, the results suggest that the LHPPI single crystal is of particular interest for NLO device application. [ABSTRACT FROM AUTHOR]

In this work, orthorhombic (α-BiNbO4) and triclinic bismuth niobate (β-BiNbO4) ceramics were prepared by a wet chemical route. The structure of the obtained powders was characterised by X-ray diffraction and the morphology by scanning electron microscopy. The dielectric measurements were performed in the radiofrequency region, at different temperatures, using the impedance spectroscopy technique. The α-BiNbO4 sample presented a temperature-dependent relaxation process, with the corresponding activation energy being calculated through the Arrhenius equation. The AC conductivity dependence on the frequency was in agreement with Jonscher's universal power. The conduction mechanism in the α-BiNbO4 compound is governed by two processes, which can be ascribed to a hopping transport mechanism. The correlated barrier hopping model until 280 K and the non-overlapping small polaron tunnelling model above 280 K are the most suitable models to describe the conductivity of this sample. In the β-BiNbO4 compound, the motion of mobile charge carriers involves localised hopping between neighbouring sites. [ABSTRACT FROM AUTHOR]

Vanadium pentoxide (V2O5) and multiwalled carbon nanotubes added V2O5 composite (MWCNT/V2O5) films were prepared by hydrothermal technique. The influence of various levels of MWCNT on the electrochromic properties of MWCNT/V2O5 films was investigated. X-ray diffraction analysis revealed that the films are polycrystalline in nature and belong to orthorhombic crystal system of V2O5. Raman and FTIR spectral analyses confirmed the formation of V2O5 phase and the influence of MWCNT on the vibrational frequencies of V2O5 films. V2O5 film added with 1 wt.% MWCNT showed enhanced transmittance and the bandgap of V2O5 increases with further increase in the addition of MWCNT in V2O5 films. The electrochromic studies revealed electrochromic reversibility of 82% (1 wt.% MWCNT added film) and 82.5% (5 wt.% MWCNT added film) whereas after 100 cycles the films added with 1 wt.% and 5 wt.% of MWCNT acquired excellent electrochromic reversibility of 92% and 88%, respectively. Further the switching kinetics of the film added with 1 wt.% MWCNT is 1.8 s for coloration and 2.4 s for bleaching processes. [ABSTRACT FROM AUTHOR]

In this report, the effect of rare-earth (RE3+) ion substitution on structural, microstructural, and electrical properties in barium bismuth titanate (BaBi4Ti4O15) (BBTO) Aurivillius ceramics has been investigated. The Rietveld refinements on X-ray diffraction (XRD) patterns confirm that all the samples have an orthorhombic crystal system with A21am space group. Meanwhile, temperature dependent synchrotron XRD patterns reveal that the existence of dual phase in higher temperature region. The randomly oriented plate-like grains are experimentally strived to confirm the distinctive feature of bismuth layered Aurivillius ceramics. The broad band dielectric spectroscopic investigation signifies a shifting of ferroelectric phase transition (Tm) towards low temperature region with a decrease of the RE3+-ionic radii in BBTO ceramics. The origin of diffuse ferroelectric phase transitions followed by stabilization of the relaxor ferroelectric nature at high frequency region is explained using suitable standard models. The temperature dependent ac and dc conductivity results indicate the presence of double ionized oxygen vacancies in BBTO ceramics, whereas the dominance of single ionized oxygen vacancies is observed in RE-substituted BBTO ceramics. The room temperature polarization vs. electric field (P–E) hysteresis loops are shown to be well-shaped symmetric for BBTO ceramics, whereas slim asymmetric ferroelectric characteristics developed at RE-substituted BBTO ceramics. [ABSTRACT FROM AUTHOR]

Synthesis and crystal structures of 1-benzoyl-4-(4-nitrophenyl)piperazine, C17H17N3O3, (I) and 1-(4-bromobenzoyl)-4-phenylpiperazine, C17H17BrN2O, (II) are described. Compounds I and II crystallize in the orthorhombic and monoclinic crystal systems with space groups Pna21 (Z = 2, I) and P21 (Z = 1, II), respectively. The crystal of II was a two-component aggregate, treated as a 'twin' for data-acquisition purposes. There are no conventional hydrogen bonds in either I or II, but there are weaker C--H--O contacts. Each molecule consists of a central piperazine ring in a chair conformation, with either benzoyl and nitrophenyl (I) or 4-bromobenzoyl and phenyl (II) groups attached to different nitrogen atoms of the piperazine. The various atom-atom contact coverages as quantified by Hirshfeld surface analysis fingerprint plots are given. [ABSTRACT FROM AUTHOR]

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Single crystals of a new transition metal adelite-descloizite-type structure were synthesized using a high temperature (580 °C) high-pressure hydrothermal technique. Single crystal X-ray diffraction and energy dispersive X-ray analysis (EDX) were used to investigate the structure and elemental composition, respectively. SrNi(VO4)(OH) crystallizes in an acentric orthorhombic crystal system in the space group P212121 (no. 19); Z = 4, a = 5.9952(4) Å, b = 7.5844(4) Å, c = 9.2240(5) Å. The structure is comprised of a Ni–O–V framework where Sr2+ ions reside inside the channels. Single-crystal magnetic measurements display a significant anisotropy in both temperature- and field-dependent data. The temperature dependent magnetic measurement shows antiferromagnetic behavior at TN~8 K. Overall, the magnetic properties indicate the presence of competing antiferromagnetic and ferromagnetic interactions of SrNi(VO4)(OH). [ABSTRACT FROM AUTHOR]

In this work, the crystal structure of a natural specimen of the "Messbach-type" variscite from Tooele Co. (Utah, U.S.A.) was determined, and the dehydration process leading to the transition to a new AlPO SB 4 sb phase was monitored at high temperature. Crystal structure description of variscite 2O and comparison with variscite 1O Like variscite I 1O i , the variscite I 2O i crystal structure belongs to the family of framework 3D MT structures in which octahedra (M) and tetrahedra (T) are linked by bridging O atoms ([30]). The Al-coordination change from octahedral to tetrahedral that accompanies dehydration, clearly demonstrated by the SP 27 sp Al NMR data, confirms the removal of the Al-bound H SB 2 sb O molecules as the dehydration mechanism, transforming the variscite octahedral-tetrahedral framework to a purely tetrahedral framework. Keywords: Variscite; X-ray powder diffraction; charge-flipping; nuclear magnetic resonance; polytypism; AlPO4 EN Variscite X-ray powder diffraction charge-flipping nuclear magnetic resonance polytypism AlPO4 1385 1395 11 07/05/22 20220701 NES 220701 Introduction Interest in hydrated aluminophosphates and in compounds that derive from their dehydration spans a wide spectrum of disciplines. [Extracted from the article]

Novel NaAGeO 4 (A = Sm, Y) ceramics with olivine structures were prepared and characterized. The phase composition, microstructural evolution, and densification behavior of the ceramics were investigated. The NaAGeO 4 (A = Sm, Y) ceramics possessed a single orthorhombic crystal system with Pbn21 and Pnma space groups. The NaSmGeO 4 ceramics had dense grains, clear boundaries, and low sintering temperatures, whereas a relatively wide range of sintering temperatures were feasible for the NaYGeO 4 ceramics. The NaSmGeO 4 ceramic material sintered at 1025 °C possessed excellent performance-related parameters, i.e., Q × f = 31,281 GHz, ε r = 6.29, and τ ƒ = −48.3 ppm/°C, whereas those for the NaYGeO 4 ceramic material were Q × f = 32,646 GHz, ε r = 6.74, and τ ƒ = −39 ppm/°C at 1200 °C. Furthermore, doping the NaYGeO 4 ceramic material with CaTiO 3 to obtain 0.12CaTiO 3 -0.88NaYGeO 4 yielded a τ ƒ value close to zero (−3 ppm/°C). The results demonstrate that NaAGeO 4 (A = Sm, Y) ceramics have substantial potential for application in microwave devices. [ABSTRACT FROM AUTHOR]

This study aims to synthesis 2-[(dipyrrolidin-1-yl)methylene] malononitrile 2 and identify its crystal structure by X-ray diffraction analysis. 2-[(dipyrrolidin-1-yl)methylene] malononitrile was prepared by a direct displacement of the methylthio group (SMe) in the 2-[bis(methylthio)methylene] malononitrile 1 with pyrrolidine as cyclic secondary amine by conjugating addition-elimination reaction under reflux conditions for two hours. The compound was obtained in high yield (80%). The structure of compound 2-[(dipyrrolidin-1-yl)methylene] malononitrile2 was identified by performing X-ray diffraction analysis. Suitable crystals of compound 2 were grown by slow evaporation of methanol solution of the compound. The compound 2 crystallized in an orthorhombic crystal system with a space group of Pbcn. In the title compound, the two cyanide groups and the two pyrrolidine rings adopted trans configurations across the C2=C3 bond. The bond lengths and angles of the two pyrrolidinyl rings in the compound are within the normal range. The maximum deviation of N5/C2/C3/C4/N5a/C4a is 0.002(1) around C4, and no deviation has been recorded for the fragment N1/N1a/C2/C3 (0.000 (1)°). The dihedral angle between the pyrrolidine ring and N1/N1a/C2/C3 is 33.06(8)°, and the dihedral angle between the pyrrolidine ring and N5/C2/C3/C4/N5a/C4a is 50.57(7)°. The crystal packing is stabilized by two intermolecular and one intramolecular C---H…N hydrogen bonds, which form a one-dimensional polymeric chain along the axis.

A novel organometallic single crystal of Bis(15-Crown-5-k5O) barium tetrakis (isothiocynato-kN) cobalt (II) [BCBCTC] was synthesized by slow evaporation solution growth technique at ambient temperature. The grown title compound has been harvested with a dimension of 8 × 5 × 2 mm3 during a period of 10–15 days. The lattice cell parameters, crystal symmetry, and structure were investigated by single-crystal X-ray diffraction technique. Additionally, the different facets of various crystal planes were indexed by powder X-ray diffraction patterns. The result reveals that the title compound belongs to orthorhombic crystal system with a space group of Pnma. The spectroscopic properties of grown crystal were analyzed by FTIR, micro-Raman, and UV–optical spectra. From the UV–optical absorbance spectrum was clearly shown that the cut-off wavelength of the BCBCTC is ~ 369 nm, and optical bandgap is ~ 3.36 eV found to be Tauc's relation. Moreover, the grown crystal surface morphology, reverse growth rate, and presence of chemical compositions were further verified by FE-SEM, EDAX, and etching studies. The thermal stability and mechanical property were calculated by TG-DSC and Vickers's hardness tester. The various dielectric properties such as dielectric constant (εr) and dielectric loss (tan δ) of the grown title compound were studied at a function of temperature, and results are discussed. Furthermore, the linear and nonlinear coefficients such as nonlinear refractive index (n2), nonlinear absorption (β), third-order susceptibility (χ3), and then hyper polarizability (γ) were measured by Z-Scan studies. [ABSTRACT FROM AUTHOR]

Single crystals of 3-hydroxypyridinium 2,4-dinitrophenolate (I) and 4-hydroxypyridinium 2,4-dinitrophenolate (II) was harvested under slow evaporation conditions. The yellow block crystals formed by O–H⋯O and N–H⋯O hydrogen bonding that made contacts through the cation and anion was characterized by single-crystal X-ray diffraction, infrared spectrum, diffuse reflectance spectrum, thermogravimetric and Hirshfeld surface analysis. Crystal (I) packed orthorhombic crystal system with acentric P212121 space group and (II) packed in monoclinic system with centric P21/c space group. Intra-/intermolecular hydrogen bonds and weak van der Waals forces construct the supramolecular network in the crystal packing. The bandgap energy was estimated using diffuse reflectance spectral data by the application of the Kubelka–Munk algorithm. The non-linear optical response is examined by the Kurtz–Perry technique gave the result that the efficacy of crystal (I) is ~ 4 times greater than that of reference KDP. TG/DTA analysis reveals the thermal pattern of the compounds. Fingerprint plot used to locate and analyse the percentage contribution of hydrogen bonding interactions. First-order molecular hyperpolarizability calculated using theoretical calculations shows a significant microlevel nonlinearity in both cases. [ABSTRACT FROM AUTHOR]

Homogeneous thin films of Molybdenum oxide (MoO 3) were grown on quartz and glass substrates using the thermal evaporation method. XRD results showed that the MoO 3 powder has a polycrystalline structure with an orthorhombic crystal system whereas the MoO 3 thin films have amorphous nature. SEM images showed that the MoO 3 thin films have a nearly uniform surfaces with worm-like shape grains. The film thickness influences on the linear and nonlinear optical characteristics of MoO 3 thin films that were examined using spectrophotometric measurements and from which, the linear optical constants of the MoO 3 thin films were estimated. The electronic transition type was determined as a direct allowed one. The values of the optical band gap were obtained to be in the range of 3.88–3.72 eV. The dispersion parameters, third-order nonlinear optical susceptibility, and the nonlinear refractive index of the MoO 3 thin films were determined and interpreted in the light of the single oscillator model. The temperature dependence of the DC electrical conductivity and the corresponding conduction mechanism for the MoO 3 films were investigated at temperatures ranging from 303 to 463 K. [ABSTRACT FROM AUTHOR]

The present article is focused to probe guanidinium benzene-1,2-dicarboxylate (GUBD) crystal synthesized by slow evaporation technique. The synthesized material possesses centrosymmetric structure with Pbcn space group having orthorhombic crystal system. The inter-contacts of the synthesized material have been investigated using Hirshfeld surface analysis and it clearly visualizes that the intermolecular hydrogen bonding takes place for structural stabilization. The functional groups of synthesized material have been affirmed from FT-IR and FT-Raman spectra. GUBD possess cut-off edge at 250 and 272 nm with high optical transparency in the visible-NIR region. The T/G and DTA show studied compound is thermally stable up to 300 °C. The observation of maximum intensity peak for the GUBD crystal at 570 nm pointed out green fluorescence emission. The Vicker's hardness analysis reveals reverse indentation size effect. Dielectric studies of the GUBD crystal were measured. The nonlinear optical measurements on GUBD material confirm the two-photon absorption with reverse saturable absorption behavior and the crystal is potentially sufficient for optical limiting-based laser safety devices. The antibacterial activities of GUBD crystal against strains Escherichia coli, Pseudomonas aeruginosa, and Staphylococcus aureus have been analyzed. Furthermore, the grown GUBD crystal finds potential application in the field of electro-optic device and pharmaceutical applications. [ABSTRACT FROM AUTHOR]

4-dimethylaminopyridine lithium nitrate crystal (4-DMAPLN) was synthesized by the slow evaporation solution growth technique. The titular crystal was subjected to various studies to recognize its physicochemical properties. The crystalline nature and orthorhombic crystal system were revealed by single crystal and powder XRD. FTIR spectroscopy study confirms the various modes of vibrations available in the titular crystal. Linear optical studies show the lower cut-off wavelength of 280 nm with an optical bandgap value (Eg) of 4.3 eV. The electrical behavior of the 4-DMAPLN crystal was studied using dielectric studies. The mechanical behavior of the grown crystal was analyzed using the Vicker's microhardness study, revealing that the grown crystal belongs to the hard category. The second-order nonlinear optical (NLO) behavior of 4-DMAPLN crystal was measured using Kurtz–Perry powder techniques and it was found to be 1.17 times higher than reference KDP. Z-scan analysis reveals 4-DMAPLN is a suitable candidate for optical limiting applications. [ABSTRACT FROM AUTHOR]

The structure and magnetic properties of perovskite chromium oxide YCrO3 and its doping system are systematically studied. Ceramic samples are prepared by solid state method. X-ray diffraction patterns reveal that the materials are orthorhombic structure with space group Pnma. The result of magnetic study of YCrO3 and the doping system show that the antiferromagnetism and ferromagnetism coexist in the system. The magnetism comes from the exchange interactions between Cr ions. The results of magnetothermal curve reveal that all the samples show the negative magnetization induced by temperature and doping at different positions affects the compensation temperature, which is related to the interaction of magnetic ions in the system. The doping of Ce ions in Y-position affects the coercivity of hysteresis loop, but it has no effect on the magnitude of magnetization. While, the doping of Fe ions enhances the antiferromagnetism of the system and makes the magnetization decrease obviously. The phenomenon of negative magnetization in the sample makes it possible for this kind of material to be used in magnetic sensor parts. [ABSTRACT FROM AUTHOR]

The growth of SrRuO 3 (SRO) thin film with high-crystallinity and low residual resistivity (RR) is essential to explore its intrinsic properties. Here, utilizing the adsorption-controlled growth technique, the growth condition of initial SrO layer on TiO 2 -terminated SrTiO 3 (STO) (001) substrate was found to be crucial for achieving a low RR in the resulting SRO film grown afterward. The optimized initial SrO layer shows a c(2 × 2) superstructure that was characterized by electron diffraction, and a series of SRO films with different thicknesses (ts) were then grown. The resulting SRO films exhibit excellent crystallinity with orthorhombic-phase down to t ≈ 4.3 nm, which was confirmed by high resolution X-ray measurements. From X-ray azimuthal scan across SRO orthorhombic (02 ± 1) reflections, we uncover four structural domains with a dominant domain of orthorhombic SRO [001] along cubic STO [010] direction. The dominant domain population depends on t, STO miscut angle (α ), and miscut direction (β ), giving a volume fraction of about 92 % for t ≈ 26.6 nm and (α , β) ≈ (0.14 o , 5 o ). On the other hand, metallic and ferromagnetic properties were well preserved down to t ≈ 1.2 nm. Residual resistivity ratio (RRR = ρ (300 K) / ρ (5 K) ) reduces from 77.1 for t ≈ 28.5 nm to 2.5 for t ≈ 1.2 nm, while ρ (5 K) increases from 2.5 μ Ω cm for t ≈ 28.5 nm to 131.0 μ Ω cm for t ≈ 1.2 nm. The ferromagnetic onset temperature ( T c ′ ) of around 151 K remains nearly unchanged down to t ≈ 9.0 nm and decreases to 90 K for t ≈ 1.2 nm. Our finding thus provides a practical guideline to achieve high crystallinity and low RR in ultra-thin SRO films by simply adjusting the growth of initial SrO layer. [ABSTRACT FROM AUTHOR]

It is proved that glycine admixtured potassium hydrogen phthalate (GKHP) single crystals were effectively developed using solvent evaporation method. Structural studies were carried out using powder X-ray method, which shows that the grown crystal belongs to orthorhombic system with the space group of Pca21. The incorporation of dopant into the crystalline material of pure KHP at different concentrations was established by FTIR spectral analysis. The grown crystals were found to be transparent in the visible section and exhibit a low cutoff wavelength of 300 nm. The optical bandgap energy of the doped crystals was found to be increased from 4 to 4.12 eV. The enhanced refractive indices of the glycine doped KHP crystals from 1.49 to 1.60 could be used for suitable optical waveguide applications. The mechanical microhardness test was carried out on the (010) plane of pure and doped KHP crystals within the applied load range of 15–100 g. The work-hardening coefficient (n) of pure KHP crystal was 2.40. However, the n-value of the doped KHP crystals was estimated to be 2.02, 1.97, and 1.93, respectively. The decreased n-value suggests the moderate hardness nature of the doped KHP single crystals. The nonlinear optical property of the crystals was affirmed by second harmonic generation (SHG) test. [ABSTRACT FROM AUTHOR]

Crystals of Na Fe CN 4 C 3 H 4 N 2 NO 2 H 2 O (SNP-d) have been prepared by photochemical route using sodium nitroprusside (SNP) as precursor complex. The crystals were subjected to various characterization techniques such as energy dispersive X-ray analysis, Fourier transform infrared, UV–visible spectroscopy and X-ray diffraction. From X-ray diffraction, it has been observed that SNP-d belongs to orthorhombic crystal system with primitive lattice. Crystallite size has been found to be 79.2 nm. Molecular structure of SNP-d depicts its non-centrosymmetric nature. As observed from UV–visible spectroscopy, SNP-d crystals form a double bandgap material, between which transitions have been found to be direct allowed. High value of refractive index and low value of reflectance, as obtained from Reddy, Anjaneyulu and Fresnel's equations, indicate transparency of material to visible radiation. This is clearly justified from UV–visible spectra as the wavelength cutoff is around 300 nm. [ABSTRACT FROM AUTHOR]