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The exploration of the photophysical properties of push–pull molecules incorporating pyrimidine rings as electron-attracting moieties in their structure continues to be a fascinating area of investigation. A thorough examination of these properties not only contributes to fundamental knowledge but also provides crucial insights for the rational design of emissive materials in prospective applications. In this context, this work conducts an in-depth analysis of four families of 4,6-bis(arylvinyl)pyrimidines, evaluating the influence of substituents on both the aryl groups and position 2 of the pyrimidine ring. While previous research has primarily focused on solution studies, this work emphasizes the importance of examining solid-state photophysics. Through a multidisciplinary approach encompassing optical techniques, x-ray diffraction, and quantum chemical calculations, a comprehensive understanding of the structure-property relationships is achieved. This study underscores the intricate interplay between molecular structure, aggregation, and fluorescence behavior in pyrimidines, offering valuable insights with broader implications beyond academic realms. [ABSTRACT FROM AUTHOR]

High energy x-ray pair distribution function measurements show the average coordination number of the first shell in liquid sulfur is 1.86 ± 0.04 across the λ-transition, not precisely 2.0 as widely accepted. This indicates that upon melting, liquid sulfur does not comprise solely of S8 rings but also possesses a significant number of short chains. Intensities of the pre-peak and first diffraction peak of the x-ray structure factor and third peak height of the pair distribution function all show deviations at the λ-transition temperature Tλ, associated with the break-up of S8 rings and the start of oligomer polymerization. A significant number of non-bonded or loosely bonded "interstitial atoms," with an average coordination number of 0.20 ± 0.005, are also observed in the so-called "forbidden zone" between the first and second shells upon melting. The number of interstitial atoms is found to decrease to a minimum at the λ-transition, but the majority persist into the high temperature polymerized liquid. The existence of short chains and nearby interstitial atoms represent the two main factors required to initiate the S8-ring to chain transition, as proposed by recent molecular dynamics simulations. [ABSTRACT FROM AUTHOR]

We attain N-polar and Al-polar AlN thin films on Si(111) substrates by plasma-assisted molecular beam epitaxy. The polarity of AlN epilayers has been validated by wet chemical etching using tetramethylammonium hydroxide and by the direct cross-sectional observation of atomic stacking under high-angle annular dark-field scanning transmission electron microscopy. For the 290 nm-thick as-grown N-polar AlN epilayer, x-ray diffraction (XRD) (002) and (102) ω rocking curve peak full width half maximums (FWHMs) are 475 and 1177 arcsec, and the surface mean square roughness (RMS) is 0.30 nm. We flipped the polarity using the metal-flux-modulation-epitaxy (MME) strategy. The MME strategy promotes anti-phase boundaries (APBs) on the { 2 2 ¯ 01 } crystalline planes instead of commonly observed lateral planar APBs in AlN epilayers. Merging of the tilted APBs at ∼50 nm leads to a complete Al-polar surface. For the 180 nm-thick Al-polar AlN epilayer, XRD (002) and (102) peak FWHMs are 1505 and 2380 arcsec, and the surface RMS is 1.41 nm. Strain analysis by XRD and Raman spectroscopy indicates a uniform tensile strain of 0.160% across the N-polar AlN epilayer surface and a strain distribution of 0.113%–1.16% through the epilayer. In contrast, the Al-polar AlN epilayer exhibits a much broader tensile strain distribution of 0.482%–2.406% along the growth direction, potentially due to the interaction of polarity inversion and strain relaxation. [ABSTRACT FROM AUTHOR]

Using hydrophobic aerogel (AGL) as the carrier, the catalyst supported p-toluene sulfonic acid (p-TSA) is synthesized, and the impact of the hydrophobicity of the catalyst on the formaldehyde–ethylene condensation reaction is investigated. Water contact angle, XRD, N2 adsorption/desorption, IR, and thermogravimetric analysis are used to characterize the catalyst. The outcomes demonstrate the ability of p-TSA to be loaded onto the carrier and the strong hydrophobicity of the catalyst when using AGL as the carrier. The elemental analysis results indicate that when AGL is employed as the carrier, the catalyst not only has more active sites than the SiO2-supported catalyst, but can also effectively limit the loss of active sites, reducing the loss rate from 25.82% to 15.03%. The findings demonstrate that 1,3-dioxane (1,3-DX) had a higher selectivity, rising from 16.2% to 33.3% when using AGL as the carrier. It is discovered that 1,3-propanediol (1,3-PDO) can be directly synthesized with a selectivity of up to 80.5% by employing acetic acid as a solvent in place of water. [ABSTRACT FROM AUTHOR]

The effect of cadmium ions introduced into fluorophosphate glass on the growth and photoluminescence (PL) of the CsPb1–xCdxBr3 perovskite nanocrystals (NCs) is systematically studied. The x-ray diffraction patterns have shown that cadmium ions are really incorporated into the NCs that results in a decrease in the lattice constant from 5.85 (x = 0) to 5.75 Å (x = 0.45). At the large cadmium content in the glass (x > 0.38), simultaneous formation of the perovskite CsPb1–xCdxBr3 NCs and the non-luminescent CsCdBr3 NCs in the hexagonal phase is found. It is also found that the lattice contraction leads to an increase in the bandgap energy and a noticeable shift of the PL band to the blue region of the spectrum (from 2.42 to 2.68 eV) with a drop in quantum yield from 85% for CsPbBr3 NCs down to 4% for CsPb0.55Cd0.45Br3 NCs. It is shown that the PL quantum yield decreases due to the formation of deep trap states, which manifest themselves as a PL band in the energy range of 1.6–2.5 eV at cryogenic temperatures. A simple model explaining the behavior of the PL band as a function of temperature in the range from 30 to 300 K is proposed. [ABSTRACT FROM AUTHOR]

X-ray self-heating is a common by-product of X-ray Free Electron Laser (XFEL) techniques that can affect targets, optics, and other irradiated materials. Diagnosis of heating and induced changes in samples may be performed using the x-ray beam itself as a probe. However, the relationship between conditions created by and inferred from x-ray irradiation is unclear and may be highly dependent on the material system under consideration. Here, we report on a simple case study of a titanium foil irradiated, heated, and probed by a MHz XFEL pulse train at 18.1 keV delivered by the European XFEL using measured x-ray diffraction to determine temperature and finite element analysis to interpret the experimental data. We find a complex relationship between apparent temperatures and sample temperature distributions that must be accounted for to adequately interpret the data, including beam averaging effects, multivalued temperatures due to sample phase transitions, and jumps and gaps in the observable temperature near phase transformations. The results have implications for studies employing x-ray probing of systems with large temperature gradients, particularly where these gradients are produced by the beam itself. Finally, this study shows the potential complexity of studying nonlinear sample behavior, such as phase transformations, where biasing effects of temperature gradients can become paramount, precluding clear observation of true transformation conditions. [ABSTRACT FROM AUTHOR]

The detailed study of the effect of the initial microstructure on its evolution under hydrostatic compression before, during, and after the irreversible α → ω phase transformation and during pressure release in Zr using in situ x-ray diffraction is presented. Two samples were studied: one is plastically pre-deformed Zr with saturated hardness and the other is annealed. Phase transformation α → ω initiates at lower pressure for a pre-deformed sample but for a volume fraction of ω Zr, c > --> 0.7 , a larger volume fraction is observed for the annealed sample. This implies that the proportionality between the athermal resistance to the transformation and the yield strength in the continuum phase transformation theory is invalid; an advanced version of the theory is outlined. Phenomenological plasticity theory under hydrostatic loading is outlined in terms of microstructural parameters, and plastic strain is estimated. During transformation, the first rule is suggested, i.e., the average domain size, microstrain, and dislocation density in ω Zr for c < 0.8 are functions of the volume fraction, c of ω Zr only, which are independent of the plastic strain tensor prior to transformation and pressure. The microstructure is not inherited during phase transformation. Surprisingly, for the annealed sample, the final dislocation density and the average microstrain after pressure release in the ω phase are larger than for the severely pre-deformed sample. The results suggest that an extended experimental basis is required for the predictive models for the combined pressure-induced phase transformations and microstructure evolutions. [ABSTRACT FROM AUTHOR]

In the present work, we have investigated the structural response of transition metal double perovskite oxide Nd 2 CoFeO 6 under pressure by XRD and Raman spectroscopic measurements. From XRD data, we have observed a pressure-induced structural transition from the orthorhombic phase to the monoclinic phase at about 14.8 GPa. An anomalous increase in compressibility at a much lower pressure (∼ 1.1 GPa) is seen where no structural transition occurs. At about the same pressure, a sudden drop in the slope of the Raman shift is observed. Further investigation at low temperatures reveals that the B 1 g Raman mode is strongly affected by magnetic interactions. Additional high-pressure Raman experiments with the application of a magnetic field have indicated that the mentioned anomaly around 1.1 GPa can be explained by a high-spin to low-spin transition of Co 3 + . [ABSTRACT FROM AUTHOR]

We have conducted a detailed high-pressure (HP) investigation on Eu-doped BaTiO3 using angle-resolved x-ray diffraction, Raman spectroscopy, and dielectric permittivity measurements. The x-ray diffraction data analysis shows a pressure-induced structural phase transition from the ambient tetragonal to the mixed cubic and tetragonal phases above 1.4 GPa. The tetragonality of the sample due to the internal deformation of the TiO6 octahedra caused by the charge difference from Eu doping cannot be lifted by pressure. Softening, weakening, and disappearance of low-frequency Raman modes indicate ferroelectric tetragonal to the paraelectric cubic phase transition. However, the pressure-induced increase in the intensity of [E(LO), A1(LO)] and the octahedral breathing modes indicate that the local structural inhomogeneity remains in the crystal and is responsible for spontaneous polarization in the sample. The low-frequency electronic scattering response suggests pressure-induced carrier delocalization, leading to a semi-metallic state in the system. Our HP dielectric constant data can be explained by the presence of pressure-induced localized clusters of microscopic ferroelectric ordering. Our results suggest that the HP phase coexistence leads to a ferroelectric-like semi-metallic state in Eu-doped BaTiO3 under extreme quantum limits. [ABSTRACT FROM AUTHOR]

We have conducted a detailed high-pressure (HP) investigation on Eu-doped BaTiO3 using angle-resolved x-ray diffraction, Raman spectroscopy, and dielectric permittivity measurements. The x-ray diffraction data analysis shows a pressure-induced structural phase transition from the ambient tetragonal to the mixed cubic and tetragonal phases above 1.4 GPa. The tetragonality of the sample due to the internal deformation of the TiO6 octahedra caused by the charge difference from Eu doping cannot be lifted by pressure. Softening, weakening, and disappearance of low-frequency Raman modes indicate ferroelectric tetragonal to the paraelectric cubic phase transition. However, the pressure-induced increase in the intensity of [E(LO), A1(LO)] and the octahedral breathing modes indicate that the local structural inhomogeneity remains in the crystal and is responsible for spontaneous polarization in the sample. The low-frequency electronic scattering response suggests pressure-induced carrier delocalization, leading to a semi-metallic state in the system. Our HP dielectric constant data can be explained by the presence of pressure-induced localized clusters of microscopic ferroelectric ordering. Our results suggest that the HP phase coexistence leads to a ferroelectric-like semi-metallic state in Eu-doped BaTiO3 under extreme quantum limits. [ABSTRACT FROM AUTHOR]

Strain engineering using ion beams is a current topic of research interest in semiconductor materials. Synchrotron-based high-resolution x-ray diffraction has been utilized for strain-depth analysis in GaAs irradiated with 300 keV Ar and 4H-SiC and GaAs irradiated with 100 MeV Ag ions. The direct displacement-related defect formation, anticipated from the elastic energy loss of Ar ions, can well explain the irradiation-induced strain depth profiles. The maximum strain in GaAs is evaluated to be 0.88% after Ar irradiation. The unique energy loss depth profile of 100 MeV Ag (swift heavy ions; SHIs) and resistance of pristine 4H-SiC and GaAs to form amorphous/highly disordered ion tracks by ionization energy loss of monatomic ions allow us to examine strain buildup due to the concentrated displacement damage by the elastic energy loss near the end of ion range (∼ 12 μ m). Interestingly, for the case of SHIs, the strain-depth evolution requires consideration of recovery by ionization energy loss component in addition to the elastic displacement damage. For GaAs, strain builds up throughout the ion range, and the maximum strain increases and then saturates at 0.37% above an ion fluence of 3 × 10 13 Ag/cm 2. For 4H-SiC, the maximum strain reaches 4.6% and then starts to recover for fluences above 1 × 10 13 Ag/cm 2. Finally, the contribution of irradiation defects and the purely mechanical contribution to the total strain have been considered to understand the response of different compounds to ion irradiation. [ABSTRACT FROM AUTHOR]

Temperature dependent bonding behavior plays a significant role in deciding properties of high temperature ceramics like boron carbide. However, few studies to date have addressed the physical properties of this class of materials with respect to their temperature dependent bonding nature. In addition, materials with the flexibility to accommodate variations in interatomic bonding and lattice vibrations over a wide range of temperatures are less known. In this work, temperature dependent structural analyses of carbon-rich boron carbide microflakes using in situ powder x-ray diffraction techniques (up to 1000 °C) supported by transmission electron microscopy measurements reveal that while most bonds in the rhombohedral structure increase in length with temperature; there is no change in certain bond lengths. However, there is an unusual decrease in length (∼1.03%) of the inter-cluster –C–(central boron)BC–C– without any polyhedral redistribution. This is accompanied by an increase in lattice vibrations without significant alteration to the crystal structure over the wide temperature range studied. Temperature dependent micro-Raman experiments further confirmed the above observations. The above bonding behavior could be directly correlated to the trends in reported results of high temperature conductivity via the model of hole hopping through specific atomic positions of the rhombohedral framework, thus opening the scope to investigate structure–property relationships in high temperature functional materials. [ABSTRACT FROM AUTHOR]

Grazing incidence x-ray diffraction reveals that conventional post-deposition-annealed ZrO2 and in situ crystallized (by local epitaxy) ZrO2 thin films (<15 nm) have different internal strain states. A comparison between single- and two-step grown films enables the diverse strain components to be discretely identified. In particular, thickness-dependent intrinsic growth strain is unevenly distributed within the film according to the Volmer–Weber growth. Furthermore, extrinsic thermal strain, locally present in the annealed seed layer, does not spread over the in situ crystallized upper main layer of the two-step film. Post-deposition annealing of the two-step film renders the strain state identical to the single-step films by imposing thermal strain on the in situ crystallized main layer. Local strains created by diffused aluminum and yttrium dopants are also examined. Since each stress factor plays a vital role in the phase formation and electrical behaviors of ZrO2 and other fluorite-structure films, this method will pave the way for understanding the film's internal strain distribution and accompanying performance engineering. [ABSTRACT FROM AUTHOR]

In this work, pure and S–N/WO3 (1%–7%) nanoparticles (NPs) have been developed for the degradation of MB dye. Optical properties, vibrational analysis, morphology, structural analysis, and photocatalytic activity of the samples have been evaluated using a variety of characterization techniques, including UV–vis, PL, FTIR, SEM, and x-ray diffraction (XRD). The XRD patterns showed that the stability of the orthorhombic phase of WO3 was affected by the concentrations of S and N. In SEM, nanospheres with an average size of 80 nm of NPs have been observed. The PL results showed that the e−, h+ recombination rate for the S–N7%/WO3 sample was the lowest. The degradation of MB dye has also been investigated in order to investigate the photocatalytic performance. Remarkably, S–N7%/WO3 shows the best results, with a maximum degradation of 90% in 120 min. The stability of the improved catalyst was tested using recycling and trapping studies. S–N7%/WO3 catalyst's exceptional photocatalytic activity highlights its potential use in wastewater treatment. This study will be helpful for manufacturing innovation. [ABSTRACT FROM AUTHOR]

We investigated the spectrum of density fluctuations of a liquid crystal, CB7CB, in two different orientations by using high-resolution inelastic x-ray scattering. Our analysis, based on Bayesian principles, revealed that high-frequency collective excitations propagate through this mesoscale-ordered sample in a peculiar manner that lies somewhere between those observed in liquids and crystalline systems. Interestingly, when we probed longer length scales, a more pronounced solid-like response emerged. This was mainly characterized by anomalously sharp inelastic excitations and the onset of shear mode propagation. Comparison with previous x-ray diffraction results suggests a correlation between the observed behavior and the mesogen arrangement. [ABSTRACT FROM AUTHOR]

Position-dependent three-dimensional reciprocal space mapping (RSM) by nanobeam x-ray diffraction (nanoXRD) was performed to reveal the strain fields produced around individual threading dislocations (TDs) in GaN substrates. The distribution and Burgers vector of TDs for the nanoXRD measurements were confirmed by prerequisite analysis of multi-photon excited photoluminescence and etch pit methods. The present results demonstrated that the nanoXRD can identify change in the lattice plane structure for all types of TDs, i.e., edge-, screw-, and mixed TDs with the Burgers vector of b = 1a, 1c and 1m + 1c. Strain tensor components related to edge and/or screw components of the TDs analyzed from the three-dimensional RSM data showed a nearly symmetrical strained region centered on the TD positions, which were in good agreements with simulation results based on the isotropic elastic theory using a particular Burgers vector. The present method is beneficial in that it allows non-destructive analysis of screw components of TDs that tend to contribute to leakage characteristics and are not routinely accessible by conventional structural analysis. These results indicate that nanoXRD could be a powerful way to reveal three-dimensional strain fields associated with arbitrary types of TDs in semiconductor materials, such as GaN and SiC. [ABSTRACT FROM AUTHOR]

In this study, phase transitions (structural and magnetic) and associated magnetocaloric properties of stoichiometric MnCoGe have been investigated as a function of annealing pressure. Metastable phases were generated by annealing at 800 ° C followed by rapid cooling under pressures up to 6.0 GPa. The x-ray diffraction results reveal that the crystal cell volume of the metastable phases continuously decreases with increasing thermal processing pressure, leading to a decrease in the structural transition temperature. The magnetic and structural transitions merge and form a first-order magnetostructural transition between the ferromagnetic orthorhombic and paramagnetic hexagonal phases over a broad temperature range (>80 K) spanning room temperature, yielding considerable magnetic entropy changes. These findings demonstrate the utility of thermal processing under high pressure, i.e., high-pressure annealing, to control the magnetostructural transitions and associated magnetocaloric properties of MnCoGe without altering its chemical composition. [ABSTRACT FROM AUTHOR]

Ethane ( C 2 H 6 ) is anticipated to be the most stable compound within the carbon–hydrogen system under the 100 GPa pressure range. Nevertheless, the properties of ethane under pressure are still poorly documented. Here, we present a comprehensive study of the structural and vibrational properties of C 2 H 6 in a diamond anvil cell at pressures up to 150 GPa. To obtain detailed data, ethane single-crystal was grown in a helium pressure-transmitting medium. Utilizing single-crystal x-ray diffraction, the distortion mechanism between the tetragonal and monoclinic phases, occurring over the 3.2–5.2 GPa pressure range, is disclosed. Subsequently, no phase transition is observed up to 150 GPa. The accurately measured compression curve is compared to various computational approximations. The vibrational modes measured by Raman spectroscopy and infrared absorption are well identified, and their evolution is well reproduced by ab initio calculations. In particular, an unusual anticrossing phenomenon occurs near 40 GPa between a rocking and a stretching mode, likely attributable to intermolecular interactions through hydrogen bonding. [ABSTRACT FROM AUTHOR]

Oxybutynin (Ditropan), a widely distributed muscarinic antagonist for treating the overactive bladder, has been awaiting a definitive crystal structure for ≈50 years due to the sample and technique limitations. Past reports used powder X-ray diffraction (PXRD) to shed light on the possible packing of the molecule however their model showed some inconsistencies when compared with the 2D chemical structure. These are largely attributed to X-ray-induced photoreduction. Here microcrystal electron diffraction (MicroED) is used to successfully unveil the experimental 3D structure of oxybutynin hydrochloride showing marked improvement over the reported PXRD structure. Using the improved model, molecular docking is applied to investigate the binding mechanism between M3 muscarinic receptor (M3R) and (R)-oxybutynin, revealing essential contacts/residues and conformational changes within the protein pocket. A possible universal conformation is proposed for M3R antagonists, which is valuable for future drug development and optimization. This study underscores the immense potential of MicroED as a complementary technique for elucidating unknown pharmaceutical structures, as well as for protein-drug interactions.

Drug discovery relies on efficient identification of small-molecule leads and their interactions with macromolecular targets. However, understanding how chemotypes impact mechanistically important conformational states often remains secondary among high-throughput discovery methods. Here, we present a conformational discovery pipeline integrating time-resolved, high-throughput small-angle X-ray scattering (TR-HT-SAXS) and classic fragment screening applied to allosteric states of the mitochondrial import oxidoreductase apoptosis-inducing factor (AIF). By monitoring oxidized and X-ray-reduced AIF states, TR-HT-SAXS leverages structure and kinetics to generate a multidimensional screening dataset that identifies fragment chemotypes allosterically stimulating AIF dimerization. Fragment-induced dimerization rates, quantified with time-resolved SAXS similarity analysis (kVR), capture structure-activity relationships (SAR) across the top-ranked 4-aminoquinoline chemotype. Crystallized AIF-aminoquinoline complexes validate TR-SAXS-guided SAR, supporting this conformational chemotype for optimization. AIF-aminoquinoline structures and mutational analysis reveal active site F482 as an underappreciated allosteric stabilizer of AIF dimerization. This conformational discovery pipeline illustrates TR-HT-SAXS as an effective technology for targeting chemical leads to important macromolecular states.

Ion hydration plays a crucial role in numerous fundamental processes. Various spectroscopic methods are employed to investigate the slowing down of hydration bond dynamics in the proximity of both anions and cations. To date, most of these studies have primarily focused on the properties of binary systems. However, in comparison to ion–water binary systems, ternary systems that involve ions, water, and organic matter are more prevalent in nature and provide more realistic insights into biological processes. This study focuses on ion hydration in water and alcohol mixture using terahertz spectroscopy and x-ray diffraction (XRD). The results reveal a distinct behavior depending on the type of alcohol used. Specifically, the presence of both methanol and ethanol results in the disappearance of absorption peaks associated with NaCl hydrate at low temperatures. In contrast, tert-butanol does not exhibit such an effect, and isopropanol demonstrates a more complex response. By combining these terahertz spectroscopic findings with low-temperature XRD data, we gain insights into the formation, or lack thereof, of NaCl · 2H2O hydrate crystals. Crucially, our observations suggest a dominant correlation between the polarity of the alcohol molecules and its impact on the Na+ hydration. Strongly polar alcohols preferentially solvating the Na+ ion lead to the failure of hydrate formation, while weakly polar alcohols do not have this effect. [ABSTRACT FROM AUTHOR]

GaOx devices have been extensively explored for applications such as power devices and solar blind detectors, based on their wide bandgap. In this study, we investigated the synaptic properties of the amorphous gallium oxide (a-GaOx)- based memristor with a W/WOx/a-GaOx/ITO structure, in which a-GaOx are deposited by RF magnetic sputtering at ambient temperature. The structure and components of a-GaOx are characterized by XRD, XPS, SEM, and EDS. The electrical test indicates that W/WOx/a-GaOx is ohmic due to the thin WOx layer with a high concentration of oxygen vacancies. Consequently, the synaptic characteristics of the W/WOx/a-GaOx/ITO memristor depend on both the a-GaOx layer itself and the a-GaOx/ITO junction. The fitting results indicate that the a-GaOx/ITO junction is Schottky with unidirectional conductive properties. However, the elevated defect density results in a larger current for the reverse-biased a-GaOx/ITO junction. Moreover, adjusting the thickness of a-GaOx allows the device to achieve almost symmetrical forward and reverse currents. We have successfully observed typical synaptic characteristics in W/WOx/a-GaOx/ITO when stimulated by consecutive spike signals. Clearly, through careful design considerations regarding the structure and parameters, we have realized superior synaptic performance in a-GaOx-based memristors. This achievement shows that amorphous GaOx has great potential applications in neuromorphic computation chips for artificial intelligence or the Internet of Things in the future. [ABSTRACT FROM AUTHOR]

The present study focuses on the oxygen (O)-ion implantation-induced structural and electronic modifications in the single crystals of strontium-titanate (s-STO) using synchrotron-based x-ray diffraction (XRD), x-ray photoemission spectroscopy (XPS), and resonant x-ray photoemission spectroscopy. The crystallinity of the epitaxially aligned phases of s-STO is confirmed through XRD. This direct evidence of heavy ion implantation is supported by the Monte Carlo-based simulation of stopping and range of ions in matter/transport of ions in matter. XPS at different core levels is performed to detect the exact oxidation state of Ti ions in s-STO. The dominance of Ti3+ over Ti4+ upon oxygen implantation suggests the disorder in the perovskite material, primarily in the form of oxygen vacancies (VO). The confirmation of VO is explicitly shown by the enhancement in the spectral area of the assigned peak in the O 1s XPS. Resonant photoemission spectroscopy measurements were performed by varying photon energy from 32 to 46 eV to understand the nature of the valence band electronic structure of s-STO. The resonance in the different hybridized states of s-STO is confirmed by the spectral features of constant initial state plots. There is a correlation between the defective state of Ti and the oxygen-deficient state. The transformation from SrTiO3 to SrTiO2.5, partially or completely, is essentially required to underline any modification in the electronic properties of s-STO. s-STO is in a mixed state of an ionic conductor and an electronic conductor. This study outlines the creation of VO due to O-ion implantation and investigates the changes in the electronic structures of s-STO. [ABSTRACT FROM AUTHOR]

We report an enhanced magnetoelectric (ME) effect in spin–phonon coupled single-phase La1−xSmxYFe2O6 (0 ≤ x ≤ 1). The structural, electric, magnetic, and ME properties have been investigated to establish their interplay leading to magnetoelectricity. X-ray diffraction study suggests the facilitation of the P21nm phase (double perovskite lattice arrangements) formation and improved structural order due to the substitution of Sm in the lattice. Antiferromagnetic (AFM) transition ∼700 K along with a spin-reorientation transition around room temperature (RT) and below is observed in the thermomagnetic curve. The indication of short range ordering in the magnetization data in the form of a non-Griffiths-like phase (nGP) is observed. The short range ordering could be minimized along with consequent improvement in AFM ordering, due to Sm substitution. An enhanced (∼31% with respect to x = 0) RT first-order ME coupling coefficient ∼0.59 mV cm−1 Oe−1 in x = 0.75 composition is observed. The findings reported here open the door to exercise spin-reorientation transition in the spin–phonon coupled double perovskites for spintronic device applications. [ABSTRACT FROM AUTHOR]

Grazing-incidence x-ray diffraction (GIXRD) is a scattering technique that allows one to characterize the structure of fluid interfaces down to the molecular scale, including the measurement of surface tension and interface roughness. However, the corresponding standard data analysis at nonzero wave numbers has been criticized as to be inconclusive because the scattering intensity is polluted by the unavoidable scattering from the bulk. Here, we overcome this ambiguity by proposing a physically consistent model of the bulk contribution based on a minimal set of assumptions of experimental relevance. To this end, we derive an explicit integral expression for the background scattering, which can be determined numerically from the static structure factors of the coexisting bulk phases as independent input. Concerning the interpretation of GIXRD data inferred from computer simulations, we extend the model to account also for the finite sizes of the bulk phases, which are unavoidable in simulations. The corresponding leading-order correction beyond the dominant contribution to the scattered intensity is revealed by asymptotic analysis, which is characterized by the competition between the linear system size and the x-ray penetration depth in the case of simulations. Specifically, we have calculated the expected GIXRD intensity for scattering at the planar liquid–vapor interface of Lennard-Jones fluids with truncated pair interactions via extensive, high-precision computer simulations. The reported data cover interfacial and bulk properties of fluid states along the whole liquid–vapor coexistence line. A sensitivity analysis shows that our findings are robust with respect to the detailed definition of the mean interface position. We conclude that previous claims of an enhanced surface tension at mesoscopic scales are amenable to unambiguous tests via scattering experiments. [ABSTRACT FROM AUTHOR]

We report an enhanced magnetoelectric (ME) effect in spin–phonon coupled single-phase La1−xSmxYFe2O6 (0 ≤ x ≤ 1). The structural, electric, magnetic, and ME properties have been investigated to establish their interplay leading to magnetoelectricity. X-ray diffraction study suggests the facilitation of the P21nm phase (double perovskite lattice arrangements) formation and improved structural order due to the substitution of Sm in the lattice. Antiferromagnetic (AFM) transition ∼700 K along with a spin-reorientation transition around room temperature (RT) and below is observed in the thermomagnetic curve. The indication of short range ordering in the magnetization data in the form of a non-Griffiths-like phase (nGP) is observed. The short range ordering could be minimized along with consequent improvement in AFM ordering, due to Sm substitution. An enhanced (∼31% with respect to x = 0) RT first-order ME coupling coefficient ∼0.59 mV cm−1 Oe−1 in x = 0.75 composition is observed. The findings reported here open the door to exercise spin-reorientation transition in the spin–phonon coupled double perovskites for spintronic device applications. [ABSTRACT FROM AUTHOR]