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The B20 type chiral magnet FeGe exhibits the formation of skyrmion-lattice (SkL) phases in the vicinity of the magnetic ordering temperature. The SkL is a magnetic superlattice composed of vortex-type topological spin objects, and it has experimentally been known that its formation requires the existence of an intermediate (IM) phase between SkL and the paramagnetic (PM) phases. We take interest in how the crystal lattice experiences the formation of these topological spin texture. In this study, we observed the so-called spin–orbit coupling induced magnetostriction related to these topological spin texture formation, in addition to the ac magnetization anomalies. The temperature and magnetic field dependences of the lattice parameter reflected the transformation of phases, such as helimagnetic (HM), SkL, IM, conical (CM), and PM phases. In the PM region, a phase characterized as gaseous skyrmions was detected similarly to the case of the same B20 type MnSi. Furthermore, the HM, CM, and IM phases were also divided into two regions. Thus, the precise phase diagram near T c was reconstructed from the prospect of the magnetostriction such that we demonstrated that the stabilization of skyrmions needs a finite magnetic field. [ABSTRACT FROM AUTHOR]

Basal plane dislocations (BPDs) are a key factor influencing the advancement of the 4H-SiC semiconductor. In this paper, the effects of shear forces on the nucleation and movement of BPDs are revealed by employing molecular dynamics simulations. The stress–strain curves of 4H-SiC subjected to different shear forces at different temperatures are obtained. It is found that the decrease in mechanical properties of 4H-SiC is mainly due to the occurrence of dislocation. This study also delves into the complexities of dislocation entanglement and slip, unraveling the impact on the mechanical properties of 4H-SiC. Moreover, the causes of dislocation within the crystal lattice were clarified from a microscopic atomic vantage point, shedding light on the intricate mechanisms involving chemical bond rupture and regeneration. These findings not only enrich our understanding of BPDs nucleation but also provide invaluable insights for mitigating BPDs in 4H-SiC. [ABSTRACT FROM AUTHOR]

Upon osmotic compression, rotationally symmetric faceted colloidal particles can form translationally ordered, orientationally disordered rotator mesophases. This study explores the mechanism of rotator-to-crystal phase transitions where orientational order is gained in a translationally ordered phase, using rotator-phase forming truncated cubes as a testbed. Monte Carlo simulations were conducted for two selected truncations (s), one for s = 0.527 where the rotator and crystal lattices are dissimilar and one for s = 0.572 where the two phases have identical lattices. These differences set the stage for a qualitative difference in their rotator–crystal transitions, highlighting the effect of lattice distortion on phase transition kinetics. Our simulations reveal that significant lattice deviatoric effects could hinder the rotator-to-crystal transition and favor arrangements of lower packing fraction instead. Indeed, upon compression, it is found that for s = 0.527, the rotator phase does not spontaneously transition into the stable, densely packed crystal due to the high lattice strains involved but instead transitions into a metastable solid phase to be colloquially referred to as "orientational salt" for short, which has a similar lattice as the rotator phase and exhibits two distinct particle orientations having substitutional order, alternating regularly throughout the system. This study paves the way for further analysis of diffusionless transformations in nanoparticle systems and how lattice-distortion could influence crystallization kinetics. [ABSTRACT FROM AUTHOR]

First-principles calculations were employed to investigate the impact of quantum ionic fluctuations and lattice anharmonicity on the crystal structure and superconductivity of Pm 3 ̄ AlM(M = Hf, Zr)H6 at pressures of 0.3–21.2 GPa (AlHfH6) and 4.7–39.5 GPa (AlZrH6) within the stochastic self-consistent harmonic approximation. A correction is predicted for the crystal lattice parameters, phonon spectra, and superconducting critical temperatures, previously estimated without considering ionic fluctuations on the crystal structure and assuming the harmonic approximation for lattice dynamics. The findings suggest that quantum ionic fluctuations have a significant impact on the crystal lattice parameters, phonon spectra, and superconducting critical temperatures. Based on our anharmonic phonon spectra, the structures will be dynamically stable at 0.3 GPa for AlHfH6 and 6.2 GPa for AlZrH6, ∼6 and 7 GPa lower than pressures given by the harmonic approximation, respectively. Due to the anharmonic correction of their frequencies, the electron–phonon coupling constants (λ) are suppressed by 28% at 11 GPa for AlHfH6 and 22% at 30 GPa for AlZrH6, respectively. The decrease in λ causes Tc to be overestimated by ∼12 K at 11 GPa for AlHfH6 and 30 GPa for AlZrH6. Even if the anharmonic and quantum effects are not as strong as those of Pm 3 ̄ n-AlH3, our results also indicate that metal hydrides with hydrogen atoms in interstitial sites are subject to anharmonic effects. Our results will inevitably stimulate future high-pressure experiments on synthesis, structural, and conductivity measurements. [ABSTRACT FROM AUTHOR]

Piezoresponse force microscopy (PFM) is one of the most widespread methods for investigating and visualizing ferroelectric domain structures down to the nanometer length scale. PFM makes use of the direct coupling of the piezoelectric response to the crystal lattice, and hence, it is most often applied to spatially map the three-dimensional (3D) near-surface domain distribution of any polar or ferroic sample. Nonetheless, since most samples investigated by PFM are at least semiconducting or fully insulating, the electric ac field emerging from the conductive scanning force microscopy (SFM) tip penetrates the sample and, hence, may also couple to polar features that are deeply buried into the bulk of the sample under investigation. Thus, in the work presented here, we experimentally and theoretically explore the contrast and depth resolution capabilities of PFM, by analyzing the dependence of several key parameters. These key parameters include the depth of the buried feature, i.e., here a domain wall (DW), as well as PFM-relevant technical parameters such as the tip radius, the PFM drive voltage and frequency, and the signal-to-noise ratio. The theoretical predictions are experimentally verified using x-cut periodically poled lithium niobate single crystals that are specially prepared into wedge-shaped samples, in order to allow the buried feature, here the DW, to be "positioned" at any depth into the bulk. This inspection essentially contributes to the fundamental understanding in PFM contrast analysis and to the reconstruction of 3D domain structures down to a 1 μ m-penetration depth into the sample. [ABSTRACT FROM AUTHOR]

Quartz-based minerals in earth's crust are well-known to contain water-related defects within their volume-constrained lattice, and they are responsible for strength-loss. Experimental observations of natural α -quartz indicate that such defects appear as hydroxyl groups attached to Si atoms, called Griggs defect (Si-OH), and molecular water (H 2 O) located at the interstitial sites. However, factors contributing to the formation of Griggs and interstitial H 2 O defects remain unclear. For example, the role of point defects like vacancy sites (O 2 − and Si 4 + ), and substitutional (Al 3 + ) and interstitial (Li + , K + , Ca 2 + , Mg 2 + , etc.) ions has remained largely unexplored. Here, we performed ab initio molecular dynamics at 300 K to examine the energetics and structure of water-related defects in volume-constrained α -quartz. Several configurations were systematically interrogated by incorporating interstitial H 2 O, O 2 − and Si 4 + vacancies, substitutional Al 3 + , and interstitial Li + , Ca 2 + and Mg 2 + ions within α -quartz. Interstitial H 2 O defect was found to be energetically favorable in the presence of Substitutional Al 3 + , and interstitial Ca 2 + , Mg 2 + , and Li 1 + . In the presence of O 2 − and Si 4 + vacancies, H 2 O showed a strong tendency to dissociate into OH—to form Griggs defect—and a proton; even in the presence of substitutional and interstitial ions. These ions distorted the α -quartz lattice and, in the extreme case, disrupted long-range order to form local amorphous domains; consistent with experimental reports. Our study provides an initial framework for understanding the impact of water within the crystal lattice of an anhydrous silicate mineral such as quartz. We provide not only thermodynamic and process-related information on observed defects, but also provides guidelines for future studies of water's impact on the behavior of silicate minerals. [ABSTRACT FROM AUTHOR]

In this work, the value and the polarity of the spontaneous and piezoelectric polarization have been investigated, as the use of two different reference structures for wurtzite-type group-III nitrides, namely, the zinc-blende and the layered-hexagonal crystal lattice, have resulted in different predictions. It was found that although the differences in value and polarity of the polarization for heterostructures such as wurtzite Al1−xScxN/GaN lead to similar interface sheet charges, a significant mismatch is observed when polarization reversal is considered. The interface sheet charge predicted before and after the polarization reversal in the wurtzite Al1−xScxN layer on GaN using the zinc-blende lattice as a reference predominantly shows a change in sign. When using the layered-hexagonal lattice as a reference, not only is the same polarity of the interface sheet charge maintained after polarization reversal, but it is even 30 times larger. In this case, the giant and positive spontaneous polarization values for metal-polar Al1−xScxN extracted from the ferroelectric switching, as well as the alignment of the piezoelectric polarization to it, were observed to be consistent with the predictions referenced to the layered-hexagonal lattice. Thus, it is concluded that the layered-hexagonal reference is not only more suitable for predicting the ferroelectric properties of wurtzite Al1−xScxN but should also be the correct reference when considering polarization reversal in heterostructures. If the significant increase in the interface sheet charge after polarization reversal is experimentally detected, it will allow the design and fabrication of novel devices for future high-frequency and power electronics applications. [ABSTRACT FROM AUTHOR]

Chemical pressure is widely applied to antiferroelectrics (AFEs) as a criterion to enhance their antiferroelectricity. However, NaNbO3 (NN)-based ceramic with well-defined double polarization hysteresis (P–E) loops was rarely reported based on this strategy, and the effect of chemical pressure on antiferroelectricity remains to be understood. In this work, the Me cations (Me is Ti, Sn, Zr) with different ionic radii were introduced into the component system 0.76NaNbO3–0.20AgNbO3–0.04CaMeO3 to tune the negative chemical pressure and investigate its effect on antiferroelectricity. The enhancement of negative chemical pressure can effectively stabilize the AFE phase and reduce hysteresis, as revealed by the P–E loops and dielectric properties, which is further confirmed by the change in crystal lattice parameters and in situ Raman spectra. Rietveld refinement of x-ray powder diffraction reveals that the enhanced negative chemical pressure mainly reduces the cation off-centering displacement and [BO6] octahedral tilting angles. As a result, the 0.76NaNbO3–0.20AgNbO3–0.04CaZrO3 exhibits good reversibility of the electric field-induced antiferroelectric–ferroelectric phase transition and well-defined double P–E loops. This work reveals the underlying mechanism of chemical pressure and provides an effective way of discovering new NN-based AFEs. [ABSTRACT FROM AUTHOR]

We employ the molecular dynamics simulations to study the dynamics of acetanilide (ACN) molecules placed on a flat surface of planar multilayer hexagonal boron nitride. We demonstrate that the ACN molecules, known to be achiral in the three-dimensional space, become chiral after being placed on the substrate. Homochirality of the ACN molecules leads to stable secondary structures stabilized by hydrogen bonds between peptide groups of the molecules. By employing molecular dynamics simulations, we reveal that the structure of the resulting hydrogen-bond chains depends on the isomeric composition of the molecules. If all molecules are homochiral (i.e., with only one isomer being present), they form secondary structures (chains of hydrogen bonds in the shapes of arcs, circles, and spirals). If the molecules at the substrate form a racemic mixture, then no regular secondary structures appear, and only curvilinear chains of hydrogen bonds of random shapes emerge. A hydrogen-bond chain can form a zigzag array only if it has an alternation of isomers. Such chains can create two-dimensional (2D) regular lattices or 2D crystals. The melting scenarios of such 2D crystals depend on density of its coverage of the substrate. At 25% coverage, melting occurs continuously in the temperature interval 295–365 K. For a complete coverage, melting occurs at 415–470 K due to a shift of 11% of all molecules into the second layer of the substrate. [ABSTRACT FROM AUTHOR]

Body-centered-cubic–face-centered-cubic (bcc–fcc) multi-metallic nanoparticles (NPs) associating a single-crystal core (Fe, FeCo alloys, etc.) with a polycrystalline noble metal shell (Au, AuAg alloys, etc.) are perfectly symmetrical or more irregular, even dramatically dissymmetrical, yet presenting a good crystalline organization. Here, a combination of experimental analysis and theoretical symmetry analysis is proposed, in order to provide a unified description of the observed morphologies (Fe–Au and Fe–AuAg systems), whatever their symmetry, and predict some morphology variability in a population of NPs. First, the central role of the crystal lattice accommodation is comprehensively analyzed from the experimental Fe–AuAg system. The two possible bcc–fcc epitaxial relationships generate a core–shell interface in the shape of a truncated rhombic dodecahedron. This results in two different types of grains in the shell, which are elastically accommodated between them by an equal distribution of twins and low-angle grain boundaries, however, at the cost of internal stresses. At the same time, symmetry breaking results from two possible growth variants originating from the Nishiyama–Wasserman epitaxial relationships. The shell grains fit together in a nanopuzzle-like organization, resulting in a large number of possible arrangements distributed in 13 different point groups of symmetry, all of lower order than the core symmetry (highest order of cubic symmetry). If the variants are randomly distributed, the probability for the NP to be asymmetric (group 1) is 80%. The dissymmetrical development of the NPs is then discussed. Extending this approach to other core shapes succeeds in predicting dissymmetrical or dramatically off-centered morphologies experimentally observed in Fe–Au NPs. [ABSTRACT FROM AUTHOR]

By electric transport measurements on high-purity bulk molybdenum single crystals at helium-temperature, it is shown that when approaching the ideal metallic crystal structure, there are deviations from Ohm's law that can exceed 30% even at low current densities ≅ 3 A / m m 2. This is due to the intrinsic circular magnetic field of the measuring current in the range of B ≅ 1 mT , which generates a magnetoresistance according to the two-band conduction model. With increasing lattice vibrations and/or crystal defects, this inherent uncertainty finally reduces to immeasurably small values. Finally, Ohm's law for a nearly ideal lattice structure can be strictly exact only in the theoretical limiting case of an infinite lattice plane, because then the magnetic fields of all electrons of the current compensate to zero. [ABSTRACT FROM AUTHOR]

[Display omitted] • The doped Na+ ions as pillars diminish the alteration of the crystal lattice during electrochemical cycling. • The formation of surface oxygen vacancies induced by Na+ doping enhances the interface stability. • The doped Na+ ions result in the much higher utilization of Li 2 MnO 3. Structure engineering of the Li-rich layered cathodes to overcome insufficient structural stability and the rapid decay of capacity and voltage is crucial for commercializing of the materials for the lithium-ion batteries. Alkali metal element doping at the lithium sites has proven to be a feasible approach to boost the performance of the Li-rich layered oxides. Herein, the Na+-doping strategy in the lithium slabs is introduced to modify the structure of the cobalt-free layered Li-rich oxide, Li 1.2 Ni 0.2 Mn 0.6 O 2. It is revealed that the doped Na+ ions can promote the activation of the Li 2 MnO 3 phase, endowing the materials with high initial discharge capacity of 284.2 mAh g−1 at 0.1C. Due to the pillaring effect of the doped Na+ ions in the lithium slabs and the induced formation of oxygen vacancies, the electrochemical stability of the material is significantly improved, providing a capacity retention of 94.0 % after 100 cycles at 0.5C. The voltage decay per cycle is only 2.0 mV, less than 3.2 mV of the Li 1.2 Ni 0.2 Mn 0.6 O 2. The results suggest that the facile strategy of introducing Na+ ions into the lithium slabs is an efficient approach for optimizing structure design of the Li-rich layered oxides for the lithium-ion batteries. [ABSTRACT FROM AUTHOR]

Nanoparticles (NPs) with reactive oxygen species (ROS)-regulating ability have recently attracted great attention as promising agents for nanomedicine. In the present study, we have analyzed the effects of TiO2 defect structure related to the presence of stoichiometric (Ti4+) and non-stoichiometric (Ti3+ and Ti2+) titanium ions in the crystal lattice and TiO2 NPs aggregation ability on H2O2- and tert-butyl hydroperoxide (tBOOH)-induced ROS production in L929 cells. Synthesized TiO2-A, TiO2-B, and TiO2-C NPs with varying Ti3+(Ti2+) content were characterized by x-ray powder diffraction, transmission electron microscopy, small-angle x-ray scattering, x-ray photoelectron spectroscopy, and optical spectroscopy methods. Given the role of ROS-mediated toxicity for metal oxide NPs, L929 cell viability and changes in the intracellular ROS levels in H2O2- and tBOOH-treated L929 cells incubated with TiO2 NPs have been evaluated. Our research shows that both the amount of non-stoichiometric Ti3+ and Ti2+ ions in the crystal lattice of TiO2 NPs and NPs aggregative behavior affect their catalytic activity, in particular, H2O2 decomposition and, consequently, the efficiency of aggravating H2O2- and tBOOH-induced oxidative damage to L929 cells. TiO2-A NPs reveal the strongest H2O2 decomposition activity aligning with their less pronounced additional effects on H2O2-treated L929 cells due to the highest amount of Ti3+(Ti2+) ions. TiO2-C NPs with smaller amounts of Ti3+ ions and a tendency to aggregate in water solutions show lower antioxidant activity and, consequently, some elevation of the level of ROS in H2O2/tBOOH-treated L929 cells. Our findings suggest that synthesized TiO2 NPs capable of enhancing ROS generation at concentrations non-toxic for normal cells, which should be further investigated to assess their possible application in nanomedicine as ROS-regulating pharmaceutical agents. [ABSTRACT FROM AUTHOR]

The present study is a continuation of our previous work, where we synthesized and characterized t-ZrO 2 nanocrystals through the combustion method. Further, t-ZrO 2 nanocrystals are annealed at 600, 900, 1200, and 1400°C and characterized through XRD, Raman, FESEM, XPS, photoluminescence (PL), and thermoluminescence (TL) techniques. XRD and Raman patterns reveal that the as-synthesized ZrO 2 nanocrystals exhibit a tetragonal phase, and annealing at different temperatures induces phase transformations. Annealing at 600 °C restores the metastable nature of the tetragonal phase, although monoclinic nucleation is visualized through Raman spectroscopy. Annealing at higher temperatures leads to a complete transformation into the monoclinic phase. FESEM micrographs reveal extensive crystal growth and consolidation upon annealing. XPS analysis shows a reduction in the binding energies of the Zr 3d doublet due to the removal of lattice oxygen and the formation of oxygen vacancies upon annealing. The annealing of the synthesized material at 1400 °C induced a transformation to ferromagnetic behaviour at 300 K, with increased saturation magnetization (Ms) and coercivity (Hc), reflecting the stabilization of magnetic ordering and residual defects in the grain boundary. PL responses confirm the formation of luminescent defects in the crystal lattice. The TL response varies with the crystalline phase, annealing temperature, and radiation dose, suggesting defect creation, migration, and localization in the lattice. Overall, the study provides valuable insights into the structural and optical properties of ZrO 2 nanoparticles annealed at different temperatures. [ABSTRACT FROM AUTHOR]

Utilizing the Cambridge Serial Total Energy Package (CASTEP), we examined various properties of the compounds Na X H 3 and K X H 3 (where X represents Tc, Ru and Rh). These properties include structural, thermodynamic, hydrogen storage, optical, mechanical, and electronic. The studied compounds exhibit stables cubic crystal structures with lattice constants between 3.53 Å and 3.77 Å. Their mechanical and thermodynamic stability is confirmed by their elastic constants, phonon dispersion, and negative formation energies. The gravimetric hydrogen storage capacities are 2.44, 2.38, 2.35, 2.16, 2.11 and 2.08 wt percent for NaTcH 3 , NaRuH 3 , NaRhH 3 , KTcH 3 , KRuH 3 and KRhH 3 , respectively. Notably, KTcH 3 has the most practical hydrogen desorption temperature of 365 K. Electronic properties reveal a consistent metallic behavior across all compounds, opening possibilities for applications beyond hydrogen storage. Their calculated optical properties, including conductivity, absorption, and refractive index, suggest that KTcH 3 may be suitable for use in optoelectronic devices and solar cells. Mechanical analysis highlights NaRuH 3 as the hardest material, based on the investigated elastic moduli. These findings underscore the potential of sodium- and potassium-based perovskite hydrides not only for hydrogen storage but also for advanced energy systems, electronics, and optics. • The properties of Na X H 3 and K X H 3 (X = Tc, Ru, Rh) are examined using DFT. • Na X H 3 and K X H 3 are found to be mechanically and thermodynamically stable. • All compounds showed stable cubic structures. • The electronic assessment showed that all hydrides are metallic. • The highest hydrogen capacity is observed in NaTcH 3 with a value of 2.44 wt%. [ABSTRACT FROM AUTHOR]

The magnetite oxidation process involves magnetite surface adsorption and O2 dissociation, and the presence of impurity elements such as silicon inevitably affects the magnetite surface adsorption process. To explore and analyze the surface adsorption and oxidation behaviors of silicon‐doped Fe3O4, thermogravimetric experiments and density functional theory methods are used to investigate the physicochemical properties of this material during magnetite oxidation. The results of experiments show that with the increase of SiO2 content, the peaks of the oxidation reaction gradually migrate to the high‐temperature region, the initial oxidation temperature of the mineral increases, and the average oxidation rate decreases. The results of calculations show that when the surface system is doped with Si atoms, the relaxation time of the adsorption and dissociation of oxygen on the surface is prolonged, and the presence of Si isomerization tends to stabilize the crystal lattice structure, reduce the migration of ions, and decrease the mineral's oxidizing properties. [ABSTRACT FROM AUTHOR]

We use potential analysis to study the properties of positive solutions of a discrete Wolff-type equation $$ \begin{align*} w(i)=W_{\beta,\gamma}(w^q)(i), \quad i \in \mathbb{Z}^n. \end{align*} $$ Here, $n \geq 1$ , $\min \{q,\beta \}>0$ , $1 and $\beta \gamma. Such an equation can be used to study nonlinear problems on graphs appearing in the study of crystal lattices, neural networks and other discrete models. We use the method of regularity lifting to obtain an optimal summability of positive solutions of the equation. From this result, we obtain the decay rate of $w(i)$ when $|i| \to \infty $. [ABSTRACT FROM AUTHOR]

All-solid-state batteries are typically manufactured under high pressure to decrease the resistance of the solid interface. However, until now, there has been a lack of research concerning changes in the structure of solid electrolytes owing to pressurization. Our study addresses this gap by exploring the structural modifications of the sulfide solid electrolyte Li3PS4 under high-pressure conditions. We observed a tendency for PS4 molecules to converge upon each other in both β-Li3PS4 and g-Li3PS4 crystals when subjected to a pressure of 100 MPa. In g-Li3PS4, X-ray scattering and pair distribution function analyses following pressure application and subsequent return to ambient conditions remained consistent with pre-compression measurements. Conversely, in β-Li3PS4 crystals, post-pressure X-ray scattering differed from pre-compression measurements, suggesting pressure-induced atomic rearrangement within the crystal lattice. This underscores the importance of accounting for pressure-induced structural changes, especially in computational simulation studies where crystal structures are often assumed to remain static pre- and post-pressurization. Our findings demonstrate that under high pressure, the crystal structure of Li3PS4 slightly changes by approximately 1~2%, rendering it a viable candidate for utilization as a solid electrolyte in all-solid-state batteries. [ABSTRACT FROM AUTHOR]

The crystal chemical characteristics and causes of their variations in the weakly and strongly modified by epigenetic processes dolomites of the Middle Riphean Avzyan Formation in the Bashkir meganticlinorium have been determined. The studies were accomplished by the X-ray diffraction, X-ray fluorescence, and SEM/EDS analysis methods. The Avzyan dolomites are marked by increased parameters of the crystal lattice (aav = 4.8105 Å, cav = 16.0211 Å) and reduced values of the substructural reflection (Kav = 0.66) in comparison with stoichiometric dolomites. The average content of elements is as follows: Fe(II) 4545 ppm, Mn 423 ppm, and Sr 124 ppm. Increase in parameters of the crystal lattice of the Avzyan dolomites shows direct correlation with increase in the contents of Fe and Mn, whereas values of the substructural reflection have an inverse correlation. Rocks of all studied sections include two generations of dolomite and calcite. The calcite–dolomite veinlets were formed at 260–530°C and 0.3–2.3 kbar. In dolomites of different subformations, the average value of parameters of the crystal lattice a and c decreases from the early (Kataskin subformation) to the late Avzyan (Tyul'men subformation). In the same direction, average values of the coefficient K of the dolomite structure ordering increase. Dolomites of different stratigraphic levels of the Avzyan Formation underwent intense epigenetic transformations caused by the impact of medium- and high-temperature Fe- and Mn-containing fluids on rocks. Change in the crystal chemical characteristics of the Avzyan dolomites is associated not so much with the process of regional metamorphism, as with the activity of postmagmatic (sections near the Veselovka Settlement and on the Tyul'men River) and catagenetic (sections near the Islambaevo Settlement and on the Bol'shoi Avzyan River) of fluids, which percolated along the fracture zones. [ABSTRACT FROM AUTHOR]

Different crystal forms of pharmaceutically important compounds demonstrate non-equivalent physical properties and, thus, bioactivity. Taking into consideration the polymorphism is crucial for many applications due to the prominent variation in properties of solids of the same chemical substance but with different crystal packing. The structure of 4-oxo-4-phenylbutanoic acid, C10H10O3, at 120 K has monoclinic (P21/c) symmetry and is a Z = 8, Z′ = 2 polymorph (γ-form). The previously published two polymorphs with CCDC codes VERMAG (α-form) and VERMAG01 (β-form) crystallize with Z = 4, Z′ = 1 in the monoclinic space groups P21/c [a = 15.071 (10), b = 5.435 (9), c = 16.058 (10), β = 129.57 (10)°] and P21/n [a = 12.728 (6), b = 5.200 (3), c = 14.426 (6), β = 111.33 (3)°], respectively. Reported herein polymorph has a significantly larger cell volume of 1754.51 Å3 [a = 15.2673 (6), b = 5.2028 (2), c = 22.3063 (8), β = 98.0217 (7)°]. Structurally, the γ-form differs from the two other known (RMSD does not exceed 0.2 Å). Only reported herein polymorph contains weak attractive C7—H7A···O3A close contacts between two neighboring molecules, giving some structural variety of the two crystallographically independent molecules as well as slight non-coplanarity between their phenyl rings. The previously reported polymorphs demonstrate carbonyl groups at position 4 unaffected. All polymorphs contain dimers of molecules bounded by two equivalent intermolecular hydrogen bonds. Investigation of three polymorphs of 4-oxo-4-phenylbutanoic acid highlights the importance of understanding the relationship between various parameters such as packing density, presence of different interactions within the crystal, and energy of the crystal lattice. This is of great importance for the development of new materials with specific physical properties and applications in various fields of science and technology, such as dyes and pigments, high-energy materials, and pharmaceuticals. [ABSTRACT FROM AUTHOR]

In this work, Ni2+ was doped into the crystal lattice of LiFePO4 to improve the electrochemical performance. Lengths of the Li–O bonds in LiFe0.98Ni0.02PO4/C (2% NiSO4-doped LiFePO4) is longer than that of the bare LiFePO4 sample, the micromorphology of LiFe0.98Ni0.02PO4/C sample becomes uniform, and the Ni2+ doped into LiFePO4 expands the crystal plane spacing, which is conducive to Li+ diffusion. Amongst all the doped samples, the Li+ diffusion coefffcient of LiFe0.98Ni0.02PO4/C is the largest, and the redox peak of LiFe0.98Ni0.02PO4/C is more symmetrical, sharper and narrower, indicating that the proper amount of Ni2+-modified LiFePO4 can improve the electrochemical performance. Specific discharge capacity at 1C is 152 mAh g−1 when the doping amount is 2%. Additionally, after 200 cycles at 2C, the discharge specific capacity can be attained at 140 mAh g−1 and capacity retention rate reached 98%. [ABSTRACT FROM AUTHOR]

Using the method of non‐reactive sintering of nanocrystalline powders, highly transparent samples of optical ceramics based on solid solutions of yttrium‐scandium aluminum garnets containing 50 at.% scandium in the dodecahedral position and doped with erbium (1 at.%) and ytterbium (0–49 at.%) cations (YSAG:Yb:Er) were produced. The influence of Yb3+ concentration on the crystal lattice parameter, density, refractive index, stability of YSAG:Yb:Er solid solutions during high‐temperature sintering, thermal conductivity, optical transmittance and absorption coefficients in the wavelength range from 200 to 1100 nm, as well as Stokes and anti‐Stokes luminescence, was determined. The revealed patterns make it possible to fine‐tune the physical and chemical characteristics of ceramics for the design of composite laser materials. [ABSTRACT FROM AUTHOR]

This study focuses on the facile combustion synthesis of highly luminescent Y2O3:Sm3+, Gd3+ nanophosphors, bringing down the thermal budget to a minimum of 500 K. When Sm3+ ions are doped in the Y2O3 cubic crystal system of bandgap 5.6 eV and studied under a down-conversion excitation of 260 nm, the emission spectra offered an intense vermilion color at 608 nm due to the 4G5/2 → 6H7/2 transition within the Sm3+ ions. The Y2O3:2wt%Sm3+ matrix is co-doped with 3wt%Gd3+, highlighting 100% pure vermilion emission 4.21 times higher than doped samples, which is a perfect choice for domestic lightening owing to better eye compatibility. Further, post-annealing is performed to improve the structural parameters and luminescence properties, creating sufficient alterations in the crystal lattice. It is professed that Y2O3:Sm3+, Gd3+ nanophosphors can be effectively used in optoelectronic devices, owing to their enhanced crystallinity and photoluminescence properties resulting from the Gd3+ → Sm3+ energy transfer efficiency of 75.15%. [ABSTRACT FROM AUTHOR]

Symmetry invariants of a group specify the classes of quasiparticles, namely the classes of projective irreducible co-representations in systems having that symmetry. More symmetry invariants exist in discrete point groups than the full rotation group O(3), leading to new quasiparticles restricted to lattices that do not have any counterpart in a vacuum. We focus on the fermionic quasiparticle excitations under "spin-space group" symmetries, applicable to materials where long-range magnetic order and itinerant electrons coexist. We provide a list of 218 classes of new quasiparticles that can only be realized in the spin-space groups. These quasiparticles have at least one of the following properties that are qualitatively distinct from those discovered in magnetic space group(MSG)s, and distinct from each other:(i) degree of degeneracy,(ii) dispersion as function of momentum, and(iii) rules of coupling to external probe fields. We rigorously prove this result as a theorem that directly relates these properties to the symmetry invariants, and then illustrate this theorem with a concrete example, by comparing three 12-fold fermions having different sets of symmetry invariants including one discovered in MSG. Our approach can be generalized to realize more quasiparticles whose little co-groups are beyond those considered in our work. The symmetry of free space greatly restricts the properties of quasiparticles that exist in free space. Solid state systems, with the discrete symmetry of the crystal lattice, have far fewer restrictions, and here, Fang et al find a vast array of new quasiparticles, with distinct energy dispersions or external field couplings that can only be realised in the spin-space group. [ABSTRACT FROM AUTHOR]

High‐energy density and long‐lifespan have been a long‐standing target toward the high‐voltage sodium batteries requirement. It is important and essential to explore cathode materials, which can realize high voltage stability. Large‐sized single‐crystal O3‐typed Na[Ni0.3Mn0.35Cu0.1Ti0.25]O2 is thus designed and successfully synthesized by molten salt‐assist calcination method. The high‐orientation crystal lattice without grain boundaries cannot only accelerate the ion diffusion rate and electronic conductivity, but also minimize the occurrence of phase transitions and mechanical stress to address the crystal oxygen loss. Meanwhile, the large‐exposed stable (003) crystal plane can alleviate the electrolyte attacking and corrosions, forming a stable interface structure. The obtained material exhibits capacity retention rates of 84.4% and 90.1% after 200 cycles at 0.5 C and 1 C, respectively. Once coupled with hard carbon as anode, the full‐cell retains a high 81.5% capacity retention after 1000 cycles at 2 C. [ABSTRACT FROM AUTHOR]

MOFs‐like polyoxometalate (POMs) electrodes, harvesting combined advantages of interlocking porosity and multi‐electron transfer reaction, have already emerged as promising candidates for lithium‐ion batteries (LIBs), yet the origins of the underlying redox mechanism in such materials remain a matter of uncertainty. Of critical challenges are the anomalously high storage capacities beyond their theoretical values and the fast ion diffusivity that cannot be satisfactorily comprehended in the theory of crystal lattice. Herein, for the first time we decode t2g electron occupation‐regulated dual‐redox Li‐storage mechanism as the true origin of extra capacity in POMs electrodes. The lattice and electronic transition of active centers and reaction intermediates were systematically decoupled through density functional theory (DFT) and a suite of structural spectroscopic investigations, such as X‐ray absorption near‐edge spectroscopy (XANES), soft X‐ray absorption spectroscopy (sXAS) and 7Li solid‐state nuclear magnetic resonance (NMR). Enhanced V‐t2g orbital occupation by Li coordination significantly triggers the Hubbard gap closure and reversible Li deposition/dissolution at surface region. Conjugated V−O‐Li configuration at interlayers endow Li+ ion pathways along pore walls as the dominant contribution to the low migration barrier and fast diffusivity. As a result, remarkable cycle stability (~100 % capacity retention after 2000 cycles at 1 A g−1), extremely high specific capacity (1200 mAh g−1 at 100 mA g−1) and excellent rate performance (404 mAh g−1 at 8 A g−1) were achieved, providing new understandings on the underlying mechanism of POMs electrodes and pivotal guidance for dual‐storage materials. [ABSTRACT FROM AUTHOR]

Near‐infrared (NIR) phosphor‐converted light–emitting diodes (pc‐LEDs) are increasingly used in night vision, surveillance, and biomedicine. A major challenge is to identify a phosphor that efficiently converts blue light into wideband NIR emission. In this paper, a rare‐earth divalent europium (Eu2+)‐activated halogen oxide (Sr3GeO4Cl2) phosphor is unlocked via a high‐temperature solid‐state reaction. The Sr3GeO4Cl2:Eu2+ phosphor emits a wide spectrum (500–950 nm) with a peak at 700 nm when excited by 450 nm blue light. Extended X‐ray absorption fine structure (EXAFS) analysis reveals that the NIR emission primarily originates from Eu2+ ions, and the Eu─O bond length closely resembles the Sr─O bond length. Lattice engineering, specifically Ge/Si cation substitution, increased Eu2+ incorporation into the crystal lattice, boosting luminescence intensity by 75%–122% and quantum efficiency from 15% to 26%. This is related to the combined effect of reduced non‐radiative energy transfer and changes in the local lattice structure of Eu2+. A NIR pc‐LED device using the optimized phosphor showed a photoelectric efficiency of 16.5% and an optical output of 25.07 mW at 100 mA. This study not only explores new Eu2+‐activated NIR phosphors but also highlights the importance of crystal engineering to enhance luminescence properties, guiding future research for efficient NIR pc‐LED development. [ABSTRACT FROM AUTHOR]

The location of the H atoms in Ti, Zr, and Hf is crucial to the formation of the hydrides in these metals as it influences the crystal lattice transformation and the hydrogen diffusion involved in the hydride formation process. Although Ti, Zr, and Hf are all of hexagonal close-packed structure with similar lattice parameters, the solute H atom occupies the octahedral interstice in Ti but the tetragonal interstice in Zr and Hf, of which the origin is still mysterious. In the present work, the origin of the distinct site occupation behavior of H atom in Ti and Zr/Hf is investigated through first principles calculations. The calculated solution energies confirm that H prefers the octahedral interstice in Ti but the tetrahedral interstice in Zr and Hf. We ascribe the distinct site occupations of H in Ti and Zr/Hf to the varying Coulomb repulsion between the H (as a screened proton in the metals) and the matrix atoms against the interstitial size. The competition between the H-induced electron accumulation effect and the matrix atom debonding effect might matter as well. We propose that, as a general rule, a H atom prefers the site with a trade-off between a large space and a high electron density in metals. • Hydrogen occupies octahedral interstice in Ti but tetrahedral interstice in Zr/Hf. • H-metal atom Coulomb repulsion is responsible for the distinct site occupation of H. • H-induced electron redistribution might matter to the distinct site occupation of H. • H prefers the site with a trade-off between large space and high electron density. [ABSTRACT FROM AUTHOR]

Two T–X binary phase diagrams have been constructed between salicylic acid (SA) and two monotropic polymorphs of the isomer 3-hydroxybenzoic acid (3HBA). Crystalline solid solutions (CSS) were formed at all extremes of the phase diagrams. The solid-state miscibilities ranged from 0.5% up to 6% of the second component. The thermodynamically stable form I of 3HBA exhibited a higher solid state miscibility than form II of 3HBA across all investigated temperatures. The solubility changes induced by the different CSS were measured experimentally in 40 w% methanol in water at 25 °C and are presented in two ternary phase diagrams. The SA-rich CSS phase exhibited the highest solubility increase corresponding to 160% up to the solvus at 0.7% 3HBA in SA. The changes in solubility of the CSS phases belonging to the two 3HBA polymorphs were found to diverge with increasing incorporation of SA in the respective crystal lattices. This thermodynamic divergence in combination with the monotropic stability relationship caused the driving force for polymorphic conversion to increase with increasing SA content. This unusual scenario was demonstrated experimentally through the use of solution-mediated phase transformation (SMPT) experiments analyzed in situ by Raman. It was found that the incorporation of 0.5% SA in the crystal lattice of 3HBA form II caused the polymorphic conversion rate to form I to double, in comparison to when 3HBA is chemically pure. The current example thus demonstrates the thermodynamic context for how solid-state miscible impurities can expedite polymorphic conversions. This and other contributions showcase how the rates of crystallization can be enhanced or reduced solely based on formation of CSS with an impurity or additive, without accounting for any surface adsorption effects. [ABSTRACT FROM AUTHOR]

Traditional studies on boride cermet have rarely considered the effects of the synergistic interactions among their multiple components on their microstructure and properties. In this study, FeCrNiCo-boride cermet is prepared for the first time via hot-press sintering. The microstructure evolution and corrosion resistance of the cermet are investigated for sintering temperatures in the range of 1000–1300 °C. The results show that the phase comprises Mo 2 FeB 2 , MoB 2 , and FCC phases (including that of FeCrNiCo or various intermetallic solid solutions formed by FeCrNiCo decomposition). Owing to its low Gibbs free energy, Mo 2 FeB 2 occurs in the hard phase. Cr atoms dissolve into the crystal lattice and stabilise the Mo 2 FeB 2 crystals. A certain amount of MoB 2 is also present in the hard phase. The bond phase is formed by alloying elements and solid solutions. The cermet sintered at 1100 °C exhibits the least structural defects, highest cermet content, and best corrosion resistance; the porosity is 9.94 % and phase ratio of cermet is 48.9 %. The cermet phase has the smallest grain size of 5.96 μm. The equilibrium potential (E corr) is −0.52 V, corrosion current density (I corr) is 2.07 × 10−6 A/cm2, and open-circuit potential (OCP) in a 3.5 % NaCl solution is −0.34 V. [ABSTRACT FROM AUTHOR]

We present an algorithm for the high-throughput computational discovery of intermetallic compounds in systems with a large number of components. It is particularly important for high entropy alloys (HEAs), where multiple principal elements can form numerous potential intermetallic compounds during the condensation process, making it challenging to predict the dominant phase. Our algorithm is based on a brute-force evaluation of candidate structures with a fixed underlying lattice (FCC or BCC) accelerated by machine-learning interatomic potentials. The algorithm takes a set of chemical elements and a crystal lattice type as inputs and produces structures on and near the convex hull of thermodynamically stable structures. The candidate structures are evaluated using the low-rank potential (LRP), trained to reproduce energies of structures equilibrated with density functional theory (DFT). Thanks to extreme computational effectiveness of the LRP, it is feasible to evaluate hundreds of thousands of structures per second, per CPU core. Thus, our algorithm screens a complete set of candidate structures for a given system without missing any configurations. We validated our method on systems with BCC (Nb-W, Nb-Mo-W, V-Nb-Mo-Ta-W) and FCC (Cu-Pt, Cu-Pd-Pt, Cu-Pd-Ag-Pt-Au) lattices and discovered 268 new alloys not reported in the AFLOW database1, which we used as a benchmark. [ABSTRACT FROM AUTHOR]

The current pressing challenge in the field of superconducting hydride research is to lower the stable pressure of such materials for practical applications. Molecular hydrides are usually stable under moderate pressure, but the underlying metallization mechanism remains elusive. Here, the important role of chemical interactions in governing the structures and properties of molecular hydrides is demonstrated. A new mechanism is proposed for obtaining high‐temperature and even room‐temperature superconductivity in molecular hydrides and report that the ternary hydride NaKH12 hosts Tc values up to 245 K at moderate pressure of 60 GPa. Both the excellent stability and superconductivity of NaKH12 originate from the fact that the localized electrons in the interstitial region of the metal lattice occupying the crystal orbitals well matched with the hydrogen lattice and forming chemical templates to assist the assembly of H2 units. These localized electrons weaken the H─H covalent bonds and improve the charge connectivity between the H2 units, ensuring the strong coupling between electrons and hydrogen‐dominated optical phonons. The theory provides a key perspective for understanding the superconductivity of molecular hydrides with various structural motifs, opening the door to obtaining high‐temperature superconductors from molecular hydrides at moderate pressures. [ABSTRACT FROM AUTHOR]

In this paper we studied the possibility of synthesizing solid solutions based on barium hexaferrite, iron atoms Fe3+ in which are partially substituted by Cr3+ atoms, and their magnetic properties. Thirteen solid solutions of BaFe 12-x Cr x O 19 compositions with varying degrees of chromium substitution x (Cr) = 0–6 with a step of x (Cr) = 0.5 were obtained using the solid-phase synthesis method. X-ray phase analysis showed that at a temperature of T = 1400 °C, solid solutions with a single crystalline phase corresponding to the structure of magnetoplumbite were formed within 5 h. As a result of chromium Cr3+substitution for iron Fe3+, a monotonous decrease in the parameters of the crystal lattice occurred. We studied the temperature and frequency dependences of the initial magnetic permeability of the resulting ferrites. It was revealed that substitution of iron by chromium led to a decrease in the Curie temperature. All the studied compositions had a feature in the form of a narrow peak near the Curie temperature. We suggested that this feature appeared as a result of a change in the domain structure. Analysis of the temperature dependences allowed us to conclude that Cr3+ substituted for iron in all crystallographic positions with equal probability. It was shown that the initial permeability of ferrites decreased with increasing frequency. [Display omitted] [ABSTRACT FROM AUTHOR]

The supramolecular structure of the crystal products–N-[2-chloro-2-(silatranyl)ethyl]-4-nitro-benzenesulfonamide 4d and N-chloro-N-[2-chloro-1-(silatran-1-yl-methyl)ethyl]benzene-sulfonamide 5a was established by X-ray diffraction analysis data, FTIR spectroscopy and DFT quantum chemical calculations. Their crystal lattice is formed by cyclic dimers with intermolecular hydrogen NH∙∙∙O-Si bonds and CH∙∙∙O=S short contacts. The distribution of electron density in the monomers was determined using quantum chemical calculations of their molecular electrostatic potential (MESP) in an isolated state (in gas) and in a polar medium. The transition from covalent N–Si bonds in crystal compounds and polar medium to non-covalent N∙∙∙Si bonds happened while performing the calculations on the monomer molecules and their dimers in gas. The effect of intermolecular interactions on the strength of the N–Si and N∙∙∙Si bonds in molecules was evaluated through calculations of their complexes with H2O and DMSO. [ABSTRACT FROM AUTHOR]

3D metastructure absorbers have gained attention for their lightweight, load‐bearing capabilities, and superior electromagnetic wave absorption. However, the complex interplay between unit cell geometry, material properties, and electromagnetic response is not well understood, hindering the design of high‐performance devices. A multi‐scale model, validated is presented by simulations and experiments, that clarify the relationship between materials, structures, and electromagnetic behavior in 3D metastructures. By systematically investigating strut‐based and sheet‐based structures, volume fraction, unit size, crystal lattice orientation, and density gradient within TPMS‐based unit cells, it is revealed that unit geometry significantly influences electromagnetic field propagation and reflection loss. Specifically, under the same unit size, sheet‐based TPMS metastructures exhibit stronger reflectivity than strut‐based ones, while multilayer structures show the opposite trend. The direct correlation is also further confirmed between geometric symmetry and polarization insensitivity, with orthogonal isotropic superstructures displaying excellent polarization‐insensitive properties. This finding provides a new design principle for achieving robust, angle‐independent absorption in these materials. This work enhances understanding of the structure‐electromagnetic behavior interplay, guiding the design of next‐generation broadband, wide‐angle, and polarization‐insensitive devices. [ABSTRACT FROM AUTHOR]

By combining structural design with heteroatom doping, Mn-doped CuS 3D hollow flower spheres are designed, which are encapsulated in nitrogen and sulfur co-doped carbon (M/CuS-NSC). M/CuS-NSC collaboratively enhances the electrode's stability and conductivity, thus enabling it to exhibit a residual capacity of 511.5 mAh g−1 after 10,000 cycles at 10 A g−1, with an average decay rate of 0.00009%. [Display omitted] • The doped Mn atoms make it easier for Na+ insertion/extraction by enlarging Cu crystal lattice. • Carbon with co-doped S, N atoms could form a large subsurface via the C S C bond, and enrich active sites. • The designed structure could effectively alleviate volume expansion and constructs an effective 3D charge transfer network through nanosheets. • It is innovative found that the copper current collector has different activation effects on sodium storage with different active materials. To achieve both the capacity and stability of metal sulfides simultaneously remains a significant challenge. In this study, we have synthesized the manganese-doped copper sulfide three-dimensional (3D) hollow flower-like sphere (M/CuS-NSC), encapsulated in a nitrogen and sulfur co-doped carbon. The hollow lamellae structure allows the rational self-aggregation process of numerous active surface area enlarged nanosheets, thereby enhancing electrochemical activity. The subsurface framework characterized by C S C bonds enhances the pseudo-capacitive properties. Furthermore, the transformation of sulfur and the isomerization of carbon contribute to the enhancement of sodium ion storage. The incorporation of Mn into CuS lattice increases the interplanar distance, providing additional space for the accommodation of sodium ions. Mn doping facilitates the localization of electrons near the Fermi level, thereby improving conductivity. Additionally, Cu foils coated with M/CuS-NSC-2 engage with the electrolyte and sulfur, initiating the reaction sequence through the formation of Cu 9 S 8. Consequently, M/CuS-NSC-2 exhibits highly reversible capacities of 676.24 mAh g−1 after 100 cycles at 0.1 A g−1 and 511.52 mAh g−1 after 10000 cycles at 10 A g−1, with an average attenuation ratio of only 0.009 %. In this study, we propose an effective strategy that combines structural design with heteroatom doping, providing a novel approach to enhance the electrochemical performance of monometallic sulfide. [ABSTRACT FROM AUTHOR]

The electrochemical production of hydrogen peroxide through the oxygen reduction reaction (ORR) presents the interesting situation where the fully reduced form, H2O, is significantly favored by thermodynamics. Perovskite oxide based catalysts with slow kinetics, or large overpotentials, have been shown to enable production of H2O2 with good selectivity, but this comes at the expense of energy efficiency and production rates. We analyze the structure and electrocatalytic ORR capabilities of a perovskite oxide series based on LaCr1‐xCoxO3. We find that the crystal lattice distorts in two ways as Co content increases – anisotropic compression of the lattice is accompanied by a pinching of angles within the structure, which gives way to compression of B−O bonds at higher Co contents. Product selectivity is observed to change as a function of both catalyst composition and rotation rates of rotating ring‐disk electrode. The rotation‐dependent behavior is attributed to accelerated displacement of surface‐bound peroxide intermediates by a pH gradient at the catalyst surface, and composition‐dependent changes in selectivity are found to correlate to the angular distortion of the crystal lattice. These results highlight the importance of local environments in electrocatalyst reactions and demonstrate that structure and local pH can be used to manipulate product selectivity. [ABSTRACT FROM AUTHOR]

Vacancies in solid-state physics are underexplored in materials with strong electron-electron correlations. Recent research on the Ir-Sb binary system revealed an extended buckled-honeycomb vacancy (BHV) order. Superconductivity arises by suppressing BHV ordering through high-pressure growth with excess Ir atoms or Rh substitution, yet the superconducting pairing nature remains unknown. To explore this, we conducted muon spin rotation experiments on Ir1−δSb (synthesized at 5.5 GPa, Tc = 4.2 K) and ambient pressure synthesized optimally Rh-doped Ir1−xRhxSb (x=0.3, Tc = 2.7 K). The exponential temperature dependence of the superfluid density suggests a fully gapped superconducting state exists in both samples. The ratio of Tc to the superfluid density resembles that of unconventional superconductors. A significant increase in the superfluid density in the high-pressure synthesized sample correlates with Tc, indicating that unconventional superconductivity is intrinsic to the Ir-Sb binary system. These findings, along with the dome-shaped phase diagram, highlight IrSb as the first unconventional superconducting parent phase with ordered vacancies, requiring further theoretical investigations. Vacancies or defects are structural features of the crystal lattice that can be used to engineer the physical properties of a solid-state system, and have played an important role in the investigation of quantum materials. Here, the authors apply muon spin rotation to explore the suppression of vacancy ordering in Rh-doped Ir1−xRhxSb and discuss the potential presence of unconventional superconductivity in the system. [ABSTRACT FROM AUTHOR]

Perovskite solar cells have become a leading contender in next‐generation photovoltaic technologies due to their high efficiency and low‐cost potential. Managing the deep defects present effectively in the crystal lattice and at the interfaces is essential for enhancing the performance and longevity of perovskite solar cells. Here, perovskite's crystallization modulation and interfacial defect passivation are achieved by developing a guanidinium iodide (GAI)‐based surface passivation strategy. The integration of GAI passivates the grain boundaries, leading to a perovskite thin film with a smoother and more uniform grain distribution, facilitating charge carrier transport. Notably, the ammonium group, unsaturated nitrogen atoms, and iodide ions in GAI can collectively repair the surface defects of perovskite through various pathways, effectively suppressing non‐radiative recombination, thereby enhancing the photovoltaic performance of the device. Ultimately, the champion device treated with GAI achieves a power conversion efficiency (PCE) of 23.02% and demonstrates similar ambient stability under unencapsulated conditions. These findings underscore the effectiveness of GAI passivation as a strategy to balance the improvement of the performance and stability of perovskite solar cells. [ABSTRACT FROM AUTHOR]

For the first time, the Nambu–Goldstone optical mode has been observed in ferroelastic crystals. The amplitudon and phason modes were identified in the Raman spectra of the K3Na(SeO4)2 (KNSe) crystal. We discuss the occurrence of such lattice vibration with regard to the possible presence of an incommensurate (IC) phase. The potential scenario of the dynamics of the SO4 tetrahedron leading to the appearance of an IC phase, accompanied by critical temperature behavior of two external vibrations of Ag symmetry, is given together with the molecular mechanism of the phase transitions in the material studied. The effect of the spatial reorganization of the crystal lattice associated with the ferroelastic domains of the KNSe crystal of W and W′ types is also discussed. We show that the emergence of such a domain structure may also be a source of incommensurability. [ABSTRACT FROM AUTHOR]

The crystal structure of Michaelis complex of the bovine trypsin with N‐α‐benzoyl‐l‐arginine ethyl ester (BAEE) was determined at 2.30 Å resolution. The structure of enzyme‐substrate complex was solved in space group H32. The active site of trypsin was found to be occupied with the N‐α‐benzoyl‐l‐arginine ethyl ester. The hydrolyzed product of substrate molecules was also crystallized with trypsin. The substrate was embedded within the S1 binding site of the enzyme, and showed contacts with Gly‐195, Ser‐216, and Ser‐192. Some water molecules were also found within the vicinity of catalytic residues of enzyme. Interestingly, the hydrolyzed product present within the crystal lattice was found to be with inverted configuration. The crystal structure of trypsin in‐complex with N‐α‐benzoyl‐l‐arginine ethyl ester has never been reported previously. [ABSTRACT FROM AUTHOR]

In this study, the element substitution technique was utilized to create a solid solution, which in turn allowed for the manipulation of lattice parameters. The microwave dielectric properties of Mg 1.8 R 0.2 Al 4 Si 5 O 18 (R=Mg, Ni, Zn, Cu, Sr, Ca, Ba) ceramics were investigated following the substitution of Mg2+ ions. The influence of microstructural alterations on these properties was also examined. A cordierite solid solution was formed when R = Ni, Cu, Sr, or Ba; however, an additional phase emerged when R = Zn, Sr, or Ca. The complete substitution influenced the relative dielectric constant of Mg 1.8 R 0.2 Al 4 Si 5 O 18 due to the ionic polarizability and the average ionic property of the R ion. The Q × f value was found to be related to the crystal lattice energy, while the τ f value was primarily affected by octahedral distortion. The appearance of a secondary phase altered the primary factors influencing the dielectric properties of the Mg 1.8 R 0.2 Al 4 Si 5 O 18 ceramics. Among the substitutions tested, Mg 1.8 Ni 0.2 Al 4 Si 5 O 18 exhibited superior microwave dielectric properties with ε r = 4.64, Q × f = 44,770 GHz, and τ f = −32 ppm/°C. [ABSTRACT FROM AUTHOR]

Defect passivation inside the crystal lattice and the grain‐boundary (GB) surface of the perovskite films has become the most effective strategy to suppress the negative impact of the nonradiative recombination in perovskite solar cell. In this study, a unique approach to effectively passivate the defect states of MAPbI3 perovskite thin film using thionicotinamide (TNM) as a multifunctional Lewis base additive is demonstrated. TNM as an additive with three different types of Lewis base sites, i.e., pyridine, amino, and CS functional groups, is introduced to mitigate the trap states in the TNM‐modified perovskite films and thoroughly investigate the passivation defects. The nonbonded electron of the three different Lewis base sites can synergistically passivate the antisite lead (Pb) defects and improve the stability of the device. In addition, the NH2 group can form ionic bonds with negatively charged I– ions and inhibit ion migration caused by them. It is found that such passivation effect of TNM reduces the GB defects and improves the crystallinity significantly. As a result, a champion TNM‐modified device shows an improved power conversion efficiency of 19.26% from 16.86% along with enhanced open‐circuit voltage, fill factor, and negligible hysteresis. [ABSTRACT FROM AUTHOR]

This study extends the method of determining the complex absorbing potential (CAP) required for the open-boundary cluster model (OCM) based on the surface Green's function theory [Imamura K, Yasuike T, Sato H. Open-boundary cluster model with a parameter-free complex absorbing potential. 2024. J. Chem. Phys. 160:034103] to allow calculations using nonorthogonal basis sets. We devised a novel scheme that avoids the need to find adiabatically connected solutions for a large number of virtual energy levels, caused by the basis set expansion, and succeeded in constructing an optimal CAP. We generated basis sets with plane wave-like characteristics solely from localized functions, thereby eliminating the numerical instability in calculations of the surface Green's function. Application of the obtained CAP to the OCM calculation of a model 1D system confirms that the density of states of solid and localized states is well reproduced. [ABSTRACT FROM AUTHOR]

Graphene quantum dots (GQDs), small graphene domains with lateral dimensions lower than 10 nm, are increasingly used in electronics, composites, and biomedicine. Chemical doping of GQDs allows tuning their optical properties. Immune cells are among the first cells exposed to nanomaterials entering a living body, rapidly triggering a downstream immune response. However, the assessment of the impact of chemically‐doped GQDs on the immune system remains rather limited if not absent. In this context, the effects and the biodegradability of sulfur‐doped and nitrogen‐doped GQDs (S‐GQDs and N‐GQDs) on human monocytes and macrophages are evaluated. The metabolic activity, membrane integrity, apoptosis, and intracellular reactive oxygen species (ROS) generation are studied. In parallel, the degradation of GQDs using human myeloperoxidase and a peroxynitrite‐mediated system is investigated in test tube. Their degradation in macrophages is also pursued. High‐resolution transmission electron microscopy (HRTEM), fluorescence spectroscopy, Raman, and flow cytometry are used to confirm the degradation. Overall, both GQDs exert little activation on monocytes and macrophages although they decrease the metabolic viability in a dose‐dependent manner. The loss of native GQD structure and crystal lattice provide evidence of their biodegradability. Both the safety and biodegradability of S‐GQDs and N‐GQDs ensure their potential in biomedical applications. [ABSTRACT FROM AUTHOR]

This work is devoted to studying and manufacturing a highly sensitive nonenzymatic glucose biosensing system of metal oxides via the sol–gel technique. The X‐ray diffraction patterns of all the prepared samples confirm that the samples present hexagonal crystal lattice structures of ZnO and Ag–ZnO nanoparticles. Ultraviolet (UV) analysis of all the samples is carried out to evaluate the absorption of silver in the UV region for electrical and chronoamperometric analysis. The transmittance of all the samples is observed, and the maximum transmittance is 11% for 4% AgZnO. Fourier transform infrared spectroscopy reveal the functional group stretching and vibration of the particles at different wavelength ranges. Scanning electron microsocpy analysis reveals the grain size and morphology of the samples, which decrease with increasing doping agent. Chronoamperometric analysis of all the samples reveals that the value increases with time for the 4% doped sample. The sensing response is also observed and is enhanced with increasing temperature for the 4% doped sample. The sensing response of the samples coated with carbon fiber electrodes is assessed from −0.2 to +0.5 V at a scan rate of 50 mV s−1. [ABSTRACT FROM AUTHOR]

Many proton-conducting oxides are refractory, making it difficult to fabricate dense electrolyte membranes for electrochemical devices. The use of a sintering additive is a common strategy, although it often has a negative effect on proton transport. We found that the addition of ZnO (2 and 4 mol%) successfully contributes to densification of SrHf 0.8 Sc 0.2 O 3-δ ceramics at 1450 °C without negative consequences for the ionic transport. The chemical stability of the materials, high levels of hydration and proton conductivity were confirmed. ZnO is partially (less than 0.3 mol%) incorporated into the crystal lattice of the perovskite and partially accumulates at grain boundaries gradually volatilizing during high-temperature treatments. As a result, ZnO sintering additive does not influence the bulk and specific grain-boundary conductivities, ionic transference numbers and hydration ability, maintaining the excellent electrolytic properties of SrHf 0.8 Sc 0.2 O 3-δ ceramics. [ABSTRACT FROM AUTHOR]

Nine different derivatives of piperidino alanes of the general formula (CH2)5N‐AlXY [X=Y=Cl (1), Br (2), I (3); X=(CH2)5N, Y=Cl (4), Br (5), I (6); X=H, Y=Cl (7), Br (8), I (9)] have been synthesized and compared with respect to their structures. All molecules form dimers with an Al2N2 central cycle and aluminum and nitrogen atoms in distorted tetrahedral environments as determined from X‐ray diffraction. The three dihalide derivatives 1, 2 and 3 have C2h (2/m) symmetries in solution of which they maintain the Centro symmetry in the crystal lattice. The bis(piperidino) derivatives 4, 5 and 6 have either C1 (1) symmetry with the bridging piperidino cycles oriented in the same direction (4, 5) or Ci (ī) point symmetry as found for 6 (in solution at least one other isomer is present). Whereas the chlorine derivative 7 has crystallographic Ci (ī) symmetry, the bromine 8 has almost C2 and the iodine 9 crystallographic C2 (2) point symmetry. In solution all derivatives 7, 8, 9 show equilibria between cis (C2) and trans (Ci) isomeric forms (27Al NMR). The longest Al−N bond lengths within the rings are found for 5 (1.969(4) Å) and the shortest for 8 (1.940(4) Å). The ratio of Al⋅⋅⋅Al to N⋅⋅⋅N non‐bonding distances in the almost square rings vary with the bulkiness of the terminal ligands at aluminum. [ABSTRACT FROM AUTHOR]

In this report, rare-earth-free Mg4Nb2O9:Mn4+ phosphors were obtained through a high-temperature solid-state reaction. This work aims to investigate the photoluminescence properties of Mg4Nb2O9:Mn4+ phosphors and the temperature sensitive performance of the optimized phosphor. The crystal structure and lattice parameters as well as the effects of the dopant ions on the host structure were investigated. It should be noted that the Mg4Nb2O9 crystal is in a trigonal system P3¯c1. The as-prepared phosphors exhibited good thermal sensitivity, and the relative sensitivity of the optimal Mg4Nb2O9:0.004Mn4+ phosphor was calculated to be 0.48% K−1, allowing it to activate optical temperature sensing applications. [ABSTRACT FROM AUTHOR]

Achieving precise and controllable hierarchical self-assembly of functional nanoclusters within crystal lattices to create distinct architectures is of immense significance, yet it creates considerable challenges. Here we successfully synthesized a silver nanowheel Ag40, along with its optically pure enantiomers S-/R-Ag40. Each species possesses an internal nanospace and exhibits host-guest interactions. These structures are constructed from primary building blocks (Ag9). By manipulating the surface anions and guest molecules, the nanowheels function as secondary building blocks, spontaneously organizing into complex double- and triple-helical crystalline superstructures or one-dimensional chains {Ag41}n through conformational matching and diverse noncovalent interactions. Moreover, we demonstrate that the water-mediated complex specifically assembled with uridine monophosphate nucleotides, resulting in chiral assemblies of Ag40 that exhibit chiroptical activity for specific recognition. Our findings provide insights into the efficient construction of assemblies with hollow frameworks and propose strategies for superstructure engineering by manipulating surface motifs. Achieving precise and controllable hierarchical self-assembly of nanoclusters within crystal lattices is of immense significance yet remains challenging. Here the authors synthesize a silver nanowheel Ag40, along with its optically pure enantiomers S-/R-Ag40, and characterize its self-assembly into double- and triple-helical superstructures. [ABSTRACT FROM AUTHOR]