Dual-band all-dielectric chiral photonic crystal

We present an all-dielectric chiral photonic crystal that guides the propagation of electromagnetic waves without backscattering for dual bands. The chiral photonic crystal unit cell is composed of four dielectric cylinders with increasing inner diameter clockwise or anticlockwise, which leads to chirality. It is demonstrated that the proposed chiral photonic crystal can generate dual band gaps in gigahertz frequency range and has two types of chiral edge states, which is similar to topologically protected edge states. Hence, the interface formed by the proposed two-dimensional (2D) chiral photonic crystal can guide the propagation of electromagnetic waves without backscattering, and this complete propagation is immune to defects (position disorder or frequency disorder). To illustrate the applicability of the findings in communication systems, we report a duplexer and a power divider based on the present all-dielectric chiral photonic crystal.

Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base

The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)bis(hydrazin-2-yl-1-ylidene))bis(methanylylidene))diphenol 4, characterization, and the DFT studies of the reported compound. The crystal unit cell parameters of 4 are a = 8.1139(2) Å, b = 11.2637(2) Å, c = 45.7836(8) Å. The unit cell volume is 4184.28(15) Å3 and Z = 4. It crystallized in the orthorhombic crystal system and Pbca space group. The O…H, N…H, C…H, H…H and C…C intermolecular contacts which affect the crystal stability were quantitatively analyzed using Hirshfeld calculations. Their percentages were calculated to be 9.8, 15.8, 23.7, 46.4, and 1.6% from the whole contacts occurred in the crystal, respectively. Conformational analysis was performed using DFT calculations for 17 suggested conformers and the most stable conformer was found to be the one which is stabilized by two intramolecular O-H…N hydrogen bonding interactions. This conclusion was further revealed by natural bond orbital calculations.

Remote Temperature Sensor Based on Tamm Resonance

A highly-sensitive remote temperature sensor based on Tamm resonance is proposed using a one-dimensional photonic crystal. The proposed structure is prism/Ag/Toluene/SiO2 /(PSi1/PSi2)N/Si. The transfer matrix method is used to discuss the interaction between the structure and the S-polarization of the incident radiation waves. We optimized the structure by studying the effect of the incident angle, the thickness of the first and second layers of the photonic crystal unit cell, the porosity of them, and the thickness of the toluene layer. High sensitivity, high signal-to-noise ratio, and very low resolution are achieved due to the coupling between the porous silicon photonic crystal properties and Tamm resonance that makes it very distinguished compared to previous works.

Prospects of Using Small Scale Testing to Examine Different Deformation Mechanisms in Nanoscale Single Crystals—A Case Study in Mg

The advent of miniaturised testing techniques led to excessive studies on size effects in materials. Concomitantly, these techniques also offer the capability to thoroughly examine deformation mechanisms operative in small volumes, in particular when performed in-situ in electron microscopes. This opens the feasibility of a comprehensive assessment of plasticity by spatially arranging samples specifically with respect to the crystal unit cell of interest. In the present manuscript, we will showcase this less commonly utilised aspect of small-scale testing on the case of the hexagonal metal Mg, where, besides dislocation slip on different slip planes, twinning also exists as a possible deformation mechanism. While it is close to impossible to examine individual deformation mechanisms in macroscale tests, where local multiaxial stress states in polycrystalline structures will always favour multiple mechanisms of plasticity, we demonstrate that miniaturised uniaxial experiments conducted in-situ in the scanning electron microscope are ideally suited for a detailed assessment of specific processes.

Single crystals of ferroelectric lithium niobate–tantalate LiNb1–x Ta x O3 solid solutions for high-temperature sensor and actuator applications

Ferroelectric LiNb1–x Ta x O3 solid solutions with various Nb/Ta ratio were grown from the melt by the Czochralski method. The exact composition of the grown crystals was determined by inductively coupled plasma atomic mass spectrometry. The dependence of the crystal composition on the composition of the initial melt was obtained and explained by a wide separation between the phase boundaries of the liquid and solid phases on the LiNbO3–LiTaO3 phase diagram. Using high-resolution X-ray diffraction, the parameters a and c of a crystal unit cell were determined (LiNb0.88Ta0.12O3: a = 5.1574 Å and c = 13.8498 Å). Further, the Curie temperature T C of the crystals was measured using the differential scanning calorimetry technique. T C was found to depend on the composition of the crystals that allowed conditions for the monodomainization of the grown crystals to be defined (LiNb0.88Ta0.12O3: T C = 1102°C; LiNb0.33Ta0.67O3: T C = 794°C). Finally, the velocity of surface acoustic waves was determined by scanning electron microscopy and X-ray diffraction techniques (YZ-cut of a LiNb0.88Ta0.12O3 crystal: V = 3440 m s−1).

Structural and optical characterization of Er-doped CaMoO4 down-converting phosphors

xEr2O3–(1−x)CaMoO4 (x = 1, 3, 5, 7 and 10 mol%) nanoparticles were synthesized by solid-state sintering at 800°C. X-ray diffraction studies confirmed the tetragonal crystal structure of CaMoO4, while the doped samples show the co-existence of cubic Er2O3 and tetragonal CaMoO4 and rule out the replacement of Ca2+ by Er3+ in the structure. The crystal unit-cell dimensions, phase concentration and atomic position coordinates were determined by Rietveld refinement. The short-range structure of CaMoO4 consists of tetrahedral MoO4 and snub disphenoid deltahedral CaO8 units, while the unit cell of Er2O3 consists of two types of ErO6 octahedral units. All MoO4 units contain Mo—O bonds of equal lengths, whereas two types of slightly different Ca—O bond lengths exist in CaO8. Raman spectra of the doped samples show only Mo—O vibrational modes and the Raman peaks of Er2O3 are masked by Mo—O bond vibrations. CaMoO4 shows bluish-green emission at 500 nm, while Er-doped samples show strong green emission under UV excitation. UV irradiation (380 nm) induces down-conversion green emission at 531 nm and 552 nm and good color purity in 1 mol% Er2O3–CaMoO4 sample which makes it a potential candidate for applications in optical devices.

Crystal-Chemical Properties of Synthetic Almandine-Pyrope Solid Solution by X-Ray Single-Crystal Diffraction and Raman Spectroscopy

Crystal-chemical properties of synthetic Almandine-Pyrope (Alm-Pyr) solid solutions were investigated by X-ray single-crystal diffraction and Raman spectroscopy. Garnet solid solution with different compositions were synthesized from powder at 4.0 GPa and annealed at 1200 °C for 48 h by a multi-anvil pressure apparatus. Garnet crystals with different sizes (about 60-1000 μm) were obtained from synthesis. The results of X-ray single-crystal diffraction show that the unit cell constants decrease with increasing Pyr contents in the synthetic Alm-Pyr crystals due to the smaller ionic radius of Mg2+ in eightfold coordination than that of Fe2+. The data exhibit obviously positive deviations from ideal mixing volumes across the Alm-Pyr join which may be caused by the distortion of the SiO4 tetrahedron. Moreover, the significant decrease in the average M-O bond length and volume of the [MgO8]/[FeO8] dodecahedron with increasing Pyr contents are the most important factors to the decrease in the Alm-Pyr crystal unit cell constant and volume. On the other hand, selected bond distances (average <M-O>, <Al-O>, and <D-O> distances) have a linear correlation with the unit-cell parameter, but the <Si-O> distance has nonlinear correlation. With increasing the unit-cell parameter, the average <M-O> distance increases significantly, followed by the average <D-O> and <Al-O> distances. While the <Si-O> distance changes negligibly further confirming the conclusion that the significant decrease of the average M-O bond length of the [MgO8]/[FeO8] dodecahedron with increasing Pyr contents are the most important factors to the decrease in the Alm-Pyr crystal unit cell volume. In the Raman spectra collected for the Alm-Pyr solid solutions, Raman vibration mode assignments indicate that the Raman vibrational spectra change along the Alm-Pyr binary solution. The mode frequencies of Si-O stretching, Si-O bending, and the rotation of the SiO4-tetrahedron (R(SiO4)) decrease linearly, while the translational modes of the SiO4-tetrahedron (T(SiO4)) increase with increasing Alm contents.

Локальная структура и процессы гидратации галогензамещенных перовскитов на основе Ba-=SUB=-4-=/SUB=-In-=SUB=-2-=/SUB=-Zr-=SUB=-2-=/SUB=-O-=SUB=-11-=/SUB=-

Halogen-substituted perovskites Ba_4In_2Zr_2O_10.95F_0.1 and Ba_4In_2Zr_2O_10.95Cl_0.1 are synthesized, and their single-phase composition is verified by X-ray diffraction analysis. Their ability of the studied phases to hydrate and form energetically unequal OH^– groups is proved. It is found that introduction of halide ions leads to a decrease in the hydration degree with respect to the matrix composition, which is explained by a decrease in the crystal unit cell free volume Processes.

The Crystal Chemistry of Rathite Based on New Electron-Microprobe Data and Single-Crystal Structure Refinements: The Role of Thallium

Crystal-structure refinements in space group P21/c were performed on five grains of rathite with different types and degrees of thallium, silver, and antimony substitutions, as well as quantitative electron-microprobe analyses of more than 800 different rathite samples. The results of these studies both enlarged and clarified the complex spectrum of cation substitutions and the crystal chemistry of rathite. The [Tl+ + As3+] ↔ 2Pb2+ scheme of substitution acts at the structural sites Pb1, Pb2, and Me6, the [Ag+ + As3+] ↔ 2Pb2+ substitution at Me5, and the Sb-for-As substitution at the Me3 site only. The homogeneity range of rathite was determined to be unusually large, ranging from very Tl-poor compositions (0.16 wt%; refined single-crystal unit-cell parameters: a = 8.471(2), b = 7.926(2), c = 25.186(5) Å, β = 100.58(3)°, V = 1662.4(6) Å3) to very Tl-rich compositions (11.78 wt%; a = 8.521(2), b = 8.005(2), c = 25.031(5) Å, β = 100.56(3)°, V = 1678.4(6) Å3). The Ag content is only slightly variable (3.1 wt%–4.1 wt%) with a mean value of 3.6 wt%. The Sb content is strongly variable (0.20 wt%–7.71 wt%) and not correlated with the Tl content. With increasing Tl content (0.16 wt%–11.78 wt%), a clear increase of the unit-cell parameters a, b, and V, and a slight decrease of c is observed, although this is somewhat masked by the randomly variable Sb content. The revised general formula of rathite may be written as AgxTlyPb16−2(x+y)As16+x+y−zSbzS40 (with 1.6 < x < 2, 0 < y < 3, 0 < z < 3.5). Based on Pb–S bond lengths, polyhedral characteristics and Pb-site bond-valence sums, we conclude that the Pb1 site is more affected by Tl substitution than the Pb2 site. When Tl substitution reaches values above 13 wt% (or 3 apfu), a new phase (“SR”), belonging to the rahite group, appears as lamellar exsolution intergrowths with Tl-rich rathite (11.78 wt%). Rathite is found only in the Lengenbach and Reckibach deposits, Binntal, Canton Wallis, Switzerland.

Crystallographically correct but confusing presentation of structural models deposited in the Protein Data Bank

The Protein Data Bank (PDB) constitutes a collection of the available atomic models of macromolecules and their complexes obtained by various methods used in structural biology, but chiefly by crystallography. It is an indispensable resource for all branches of science that deal with the structures of biologically active molecules, such as structural biology, bioinformatics, the design of novel drugs etc. Since not all users of the PDB are familiar with the methods of crystallography, it is important to present the results of crystallographic analyses in a form that is easy to interpret by nonspecialists. It is advisable during the submission of structures to the PDB to pay attention to the optimal placement of molecules within the crystal unit cell, to the correct representation of oligomeric assemblies and to the proper selection of the space-group symmetry. Examples of significant departures from these principles illustrate the potential for the misinterpretation of such suboptimally presented crystal structures.