Lattice Constant Ratio Research Articles

Superconducting properties and electronic structure of CuAl2-type transition-metal zirconide Fe1-xNixZr2

CuAl2-type transition-metal (Tr) zirconides are a superconductor family, and the Tr-site element substitution largely modifies its transition temperature (Tc). Here, we synthesized polycrystalline samples of Fe1-xNixZr2 by arc melting. The crystal structure and the superconducting properties were studied through synchrotron X-ray diffraction, magnetic susceptibility, electrical resistivity, and specific heat measurements. Bulk superconductivity was observed for 0.4 ≤ x ≤ 0.8, and the highest Tc of 2.8 K was observed for x = 0.6. The obtained superconductivity phase diagram exhibits a dome-shaped trend, which is similar to unconventional superconductors, where magnetic fluctuations are essential for superconductivity. In addition, from the c/a lattice constant ratio analysis, we show the possible relationship between the suppression of bulk superconductivity in the Ni-rich compositions and a collapsed tetragonal transition.

Annealing Behavior of a Mg-Y-Zn-Al Alloy Processed by Rapidly Solidified Ribbon Consolidation.

Mg-Y-Zn-Al alloys processed by the rapidly solidified ribbon consolidation (RSRC) technique are candidate materials for structural applications due to their improved mechanical performance. Their outstanding mechanical strength is attributed to solute-enriched stacking faults (SESFs), which can form cluster-arranged layers (CALs) and cluster-arranged nanoplates (CANaPs) or complete the long-period stacking ordered (LPSO) phase. The thermal stability of these solute arrangements strongly influences mechanical performance at elevated temperatures. In this study, an RSRC-processed Mg-0.9%, Zn-2.05%, Y-0.15% Al (at%) alloy was heated at a rate of 0.666 K/s up to 833 K, a temperature very close to melting point. During annealing, in situ X-ray diffraction (XRD) measurements were performed using synchrotron radiation in order to monitor changes in the structure. These in situ XRD experiments were completed with ex situ electron microscopy investigations before and after annealing. At 753 K and above, the ratio of the matrix lattice constants, c/a, decreased considerably, which was restored during cooling. This decrease in c/a could be attributed to partial melting in the volumes with high solute contents, causing a change in the chemical composition of the remaining solid material. In addition, the XRD intensity of the secondary phase increased at the beginning of cooling and then remained unchanged, which was attributed to a long-range ordering of the solute-enriched phase. Both the matrix grains and the solute-enriched particles were coarsened during the heat treatment, as revealed by electron microscopy.

Toward an Understanding of the Anisotropy in Hcp Zinc Metal: Total Scattering Structural Study Using Synchrotron-Based, Temperature-Dependent, X-Ray Pair Distribution Function Analysis

Abstract: Among hexagonal close packing (hcp) metals, zinc has a non-ideal hcp structure due to a significantly increased axial ratio c/a. We studied the behavior of the ratio of lattice constants c/a and the ratio of thermal displacement parameters (U_33 / U_11) in the temperature range of 100-300 K, using the X-ray total scattering atomic pair distribution function (PDF) analysis over different refinement r-ranges. The temperature-dependent PDF analysis confirmed that the crystal structure of zinc has significant static distortion along the c-direction. The measured value of atomic displacement parameters of zinc showed a notable anisotropy as expressed by the ratio U_33 / U_11 of ≈ 2.2 at 100 K. The lattice parameter ratio c/a was slightly reduced at low temperatures but remained unusually large. The extrapolated value of the ratio c/a reached 1.832 at 0 K. The PDF refinements using the crystallographic model revealed that there are some local structure features in zinc that are not captured by the crystallographic model. On the other hand, our local structure refinement indicated a presence of local bond distortion along the z-direction that averaged out over wider r-range refinements with a large U_33 value. Keywords: Hcp anisotropy, Zinc metal, Total scattering, X-ray scattering, Pair distribution function. PACs numbers: 61.46.Df, 61.10.-i, 78.66.Hf, 61.46.-w.

Investigation effect of Lu-substitution on structural, morphological, magnetic, and dielectric properties of BaM hexaferrite synthesized using a co-precipitation method

In this paper, we synthesized Lu-substituted M-type barium ferrites (BaLuxFe12-xO19, x = 0, 0.2, 0.4, 0.6, 0.8) by chemical co-precipitation using a non-stoichiometric ratio of raw materials. We investigated their structure, XPS, and EDX spectra, morphology, and magnetic and dielectric properties. The XRD patterns showed that the diffraction peaks shifted toward a lower angle and the lattice constant ratio (c/a) was less than 3.98, which was within the allowable range of magneto-plumbite structure. XPS and EDX spectra confirmed the presence of O, Fe, Ba, and Lu elements in the samples. SEM images revealed that the ceramic samples sintered at 1330 °C had a regular and obvious hexagonal structure. Lu substitution promoted grain growth, with an average grain size increase of 163% and a maximum grain size of 21.77 µm. Hysteresis loops indicated the formation of a multi-domain structure in the samples. The coercivity decreased from 2035.82 Oe to 574.84 Oe and the saturation magnetization decreased as well but still exceeded 58 emu/g. The dielectric constants of all the samples were in the order of 103 to 104 and the substitution of Lu significantly increased it to about 16k. The tangent loss could be maintained below 0.5, with a minimum of approximately 0.1. The Lu-substitution barium ferrites with high saturation magnetization, low coercivity, high dielectric constant, and low tangent loss coexistence may be a potential candidate for application in low-frequency wireless communication with miniaturization and multifunction.

Crystallography of homophase twisted bilayers: coincidence, union lattices and space groups.

This paper presents the basic tools used to describe the global symmetry of so-called bilayer structures obtained when two differently oriented crystalline monoatomic layers of the same structure are superimposed and displaced with respect to each other. The 2D nature of the layers leads to the use of complex numbers that allows for simple explicit analytical expressions of the symmetry properties involved in standard bicrystallography [Gratias & Portier (1982). J. Phys. Colloq. 43, C6-15-C6-24; Pond & Vlachavas (1983). Proc. R. Soc. Lond. Ser. A, 386, 95-143]. The focus here is on the twist rotations such that the superimposition of the two layers generates a coincidence lattice. The set of such coincidence rotations plotted as a function of the lengths of their coincidence lattice unit-cell nodes exhibits remarkable arithmetic properties. The second part of the paper is devoted to determination of the space groups of the bilayers as a function of the rigid-body translation associated with the coincidence rotation. These general results are exemplified with a detailed study of graphene bilayers, showing that the possible symmetries of graphene bilayers with a coincidence lattice, whatever the rotation and the rigid-body translation, are distributed in only six distinct types of space groups. The appendix discusses some generalized cases of heterophase bilayers with coincidence lattices due to specific lattice constant ratios, and mechanical deformation by elongation and shear of a layer on top of an undeformed one.

Lattice Distortion and Piezoelectricity Enhancement in GaN by Alloying with Group III and Rare‐Earth Elements: A Comparative Experimental Study

The lattice of wurtzite nitrides such as gallium nitride (GaN) and aluminum nitride (AlN) is distorted by alloying with scandium (Sc). This lattice distortion, which entails a decrease in the lattice constant ratio c/a, leads to a significant improvement in piezoelectricity and the appearance of ferroelectricity, which are attractive properties for material applications. However, systematic studies on the effect of different alloying elements on the lattice distortion of wurtzite nitrides are scarce and restricted to theoretical investigations. Herein, the experimental investigation of the lattice distortion and its influence on the piezoelectricity of cosputtering‐prepared thin films of GaN alloyed with group III and rare‐earth elements other than Sc, that is, yttrium, dysprosium, and ytterbium is described. All the investigated elements greatly reduce the lattice constant ratio of GaN from 1.63 to 1.61 and cause a twofold increase in the piezoelectric charge coefficient. Therefore, it is indicated in the experimental results that alloying with elements other than Sc also results in the distortion of the crystal lattice and the enhancement of the piezoelectric properties of GaN. Furthermore, regardless of the particular alloying element used, a correlation between lattice distortion and piezoelectricity is experimentally demonstrated.

Inter-quintuple layer coupling and topological phase transitions in the chalcogenide topological insulators

Driving quantum phase transitions in the 3D topological insulators offers pathways to tuning the topological states and their properties. We use DFT-based calculations to systematically investigate topological phase transitions in Bi2Se3, Sb2Se3, Bi2Te3 and Sb2Te3 by varying the ratio of lattice constants. This ensures no net hydrostatic pressure under anisotropic stress and strain and allows a clear identification of the physics leading to the transition. As a function of , all of these materials exhibit structural and electronic stability of the quintuple layers (QLs), and quasi-linear behavior of both the inter-QL distance and the energy gap near the topological transition. Our results show that the transition is predominantly controlled by the inter-QL physics, namely by competing Coulomb and van der Waals interactions between the outer atomic sheets in neighboring QLs. We discuss the implications of our results for topological tuning by alloying.

Magnetic properties and nanostructure of FePt-TiN granular films deposited with N2 gas addition for heat assisted magnetic recording media

Magnetic properties and nanostructure for FePt-30vol%TiN deposited while flowing N2 gas are investigated. When N2 gas addition of 3%–5% are introduced, compared with that of without N2 gas, reduction in the lattice constant ratio and the unit cell volume, the increase in the degree of order of the granular film are observed. These indicate the segregation of Ti into grain boundaries as the result of the N2 gas addition through nitridization of Ti dissolved in the FePt grains which lead to the enhancement of saturation magnetization, perpendicular magnetic anisotropy, and magnetic anisotropy field of the granular film. Therefore, magnetic decoupling in the FePt-TiN similar to the FePt-BN granular films is promoted by the segregation of nitrides formed by nitridization of metal element solidly soluble in FePt magnetic grains due to nitrogen deficiency.

Deterministically-grown GaN microrods on a mask-free plateau patterned substrate

In this study, a polished plateau-patterned sapphire substrate (PP-PSS) was developed to grow epitaxial GaN microrods using an AlN buffer layer via pulsed metal–organic chemical vapor deposition. The diameter of the plateau region could be easily adjusted in the range of 600–1600 nm by altering the polishing time, allowing the selective growth of the GaN microrods in only the plateau region and subsequent deposition on the AlN layer. The GaN microrod growth mechanism on the PP-PSS was explained using the morphology of the grown GaN microrods. Transmission electron microscopy revealed that the single-crystalline GaN microrods had a GaN (0002) d spacing of 0.263 nm, and a measured lattice constant ratio of the (0001) and (10 1‾ 0) planes of 0.535, which is similar to the theoretical value of 0.532 for a fully relaxed GaN. Through Raman spectroscopy, the GaN microrod E2 (high) mode was 566.70 cm−1, which was shifted by only 0.50 cm−1 compared to that of the strain-free reference. These results suggest that stress-free GaN microrod epitaxial growth is possible on PP-PSS.

Structural transformation of methyl urotropine perchlorate under high pressure.

Based on the first-principles calculations of density functional theory (DFT), the crystal structure, molecular structure, electronic properties, and optical absorption properties of methyl urotropine perchlorate under hydrostatic compression in the range of 0 ~ 100 GPa were calculated. The results show that the crystal structure of methyl urotropine perchlorate undergoes two structural transformations under hydrostatic compression. The H1A-H1B bond breaks at 25 GPa, generating two new covalent bonds N3-H1A and O1-H1B. The covalent bonds of O2A-C1 and Cl1-H3A are formed at 85 GPa. The compression ratio of lattice constants (a, b, c) and unit cell volume change abruptly at 25 GPa and 85 GPa, respectively. The conclusion that new bonds are formed under high pressure is further demonstrated by analyzing the partial density of states (PDOS) of N3, H1A, O1, H1B, O2A, C1, Cl1, and H3A atoms. The absorption spectrum showed that the absorption peak of methyl urotropine perchlorate gradually enhanced with the increase of pressure and the highest absorption peak shifted to high frequency.

Transport through quantum anomalous Hall bilayers with lattice mismatch

We theoretically investigate quantum transport properties of quantum anomalous Hall bilayers, with arbitrary ratio of lattice constants, i.e., with lattice mismatch. In the simplest case of ratio 1 (but with different model parameters in two layers), the inter-layer coupling results in resonant traversing between forward propagating waves in two layers. In the case of generic ratios, there is a quantized conductance plateau originated from two Chern numbers associated with two layers. However, the phase boundary of this quantization plateau consists of a fractal transitional region (instead of a clear transition line) of interpenetrating edge states (with quantized conductance) and bulk states (with unquantized conductance). We attribute these bulk states as mismatch induced in-gap bulk states. Different from in-gap localized states induced by random disorder, these in-gap bulk states are extended in the limit of vanishing random disorder. However, the detailed fine structure of this transitional region is sensitive to disorder, lattice structure, sample size, and even the configuration of leads connecting to it, due to the bulk and topologically trivial nature of these in-gap bulk states.

Pressure evolution of electronic and structural properties in transition metal dichalcogenide 1T-Co1.06Te2

Two-dimensional transition metal dichalcogenides (TMDs) are important materials for promising electronic devices because they usually exhibit excellent and highly tunable electronic properties. Here, we report on the pressure-driven electronic phase transition in a TMD 1T-Co1.06Te2. High-pressure transport measurements reveal a sign reversal of the Hall coefficients at a critical point of P C ∼ 32 GPa, evidencing a transition from hole band(s) dominated transport into one that is dominated by electron band(s). Synchrotron x-ray diffraction experiments demonstrate that no structural phase transition occurs below 46.3 GPa, indicating an electronic origin of the transition. Moreover, a kink anomaly of the lattice constant ratio c/a is also observed at P = P C. These results might indicate a Lifshitz transition which refers to a change of Fermi surface topology in absence of structural transition.

Deterministic Relation between Optical Polarization and Lattice Symmetry Revealed in Ion-Doped Single Microcrystals.

Rare-earth ion doped crystals are of great significance for microsensing and quantum information, while the ions in the crystals emit light with spontaneous partial polarization, which is, though believed to be originated from the crystal lattice structure, still lacking a deterministic explanation that can be tested with quantitative accuracy. We report experimental evidence showing the profound physical relation between the polarization degree of light emitted by the doped ion and the lattice symmetry by demonstrating, with high precision, that the lattice constant ratio c/a directly quantifies the macroscopic effective polar angle of the electric and magnetic dipoles, which essentially determines the linear polarization degree of the emission. Based on this result, we further propose a pure optical technology to identify the three-dimensional orientation of a rod-shaped single microcrystal using the polarization-resolved microspectroscopy. Our results, demonstrating the physical origin of light polarization in ion-doped crystals, allow work toward on-demand polarization control with crystallography and provide a versatile platform for polarization-based microscale sensing in dynamical systems.

Magnetoelastic anisotropy in Heusler-type Mn2−δCoGa1+δ films

Perpendicular magnetization is essential for high-density memory application using magnetic materials. High-spin polarization of conduction electrons is also required for realizing large electric signals from spin-dependent transport phenomena. Heusler alloy is a well-known material class showing the half-metallic electronic structure. However, its cubic lattice nature favors in-plane magnetization and thus minimizes the perpendicular magnetic anisotropy (PMA), in general. This study focuses on an inverse-type Heusler alloy, Mn$_{2-\delta}$CoGa$_{1+\delta}$ (MCG) with a small off-stoichiometry ($\delta$) , which is expected to be a half-metallic material. We observed relatively large uniaxial magnetocrystalline anisotropy constant ($K_\mathrm{u}$) of the order of 10$^5$ J/m$^3$ at room temperature in MCG films with a small tetragonal distortion of a few percent. A positive correlation was confirmed between the $c/a$ ratio of lattice constants and $K_\mathrm{u}$. Imaging of magnetic domains using Kerr microscopy clearly demonstrated a change in the domain patterns along with $K_\mathrm{u}$. X-ray magnetic circular dichroism (XMCD) was employed using synchrotron radiation soft x-ray beam to get insight into the origin for PMA. Negligible angular variation of orbital magnetic moment ($\Delta m_\mathrm{orb}$) evaluated using the XMCD spectra suggested a minor role of the so-called Bruno's term to $K_\mathrm{u}$. Our first principles calculation reasonably explained the small $\Delta m_\mathrm{orb}$ and the positive correlation between the $c/a$ ratio and $K_\mathrm{u}$. The origin of the magnetocrystalline anisotropy was discussed based on the second-order perturbation theory in terms of the spin--orbit coupling, claiming that the mixing of the occupied $\uparrow$- and the unoccupied $\downarrow$-spin states is responsible for the PMA of the MCG films.

Mechanical and thermodynamics properties of Al2Ca and Mg2Ca under various pressure: A first principle study

The mechanical and thermodynamic properties of Al2Ca and Mg2Ca in the pressure range of 0~100 Gpa were investigated using first-principles calculations. The structural parameters, such as lattice constant ratio, unit cell volume ratio, density, were investigated. The calculated elastic constants satisfy the born’s stability criterion, indicating that they are mechanically stable at normal and high pressure. Mechanical parameters such as bulk modulus, shear modulus, and Young’s modulus of polycrystalline materials have been derived from single-crystal elastic constants. The Poisson’s ratio and anisotropy were investigated. The results show that the B/G value of Mg2Ca is greater than 1.75, indicating it is a ductile phase under various pressures. When the pressure was equal to 40 Gpa, Al2Ca was transferred brittle to toughness, and the bulk modulus, shear modulus, and Young’s modulus of Al2Ca were all larger than those of Mg2Ca, indicating that the comprehensive mechanical properties of Al2Ca are better than those of Mg2Ca. The constant heat capacity obtained by the quasi-harmonic approximation indicates that the ability of Mg2Ca to release or store heat is greater than that of Al2Ca. Moreover, the coefficient of thermal expansion (α) increases exponentially at lower temperatures and linearly at higher temperatures for both alloys.

Effect of Cu2+ on structural, elastic and magnetic properties of nanostructured Mn–Zn ferrite prepared by a sol-gel auto-combustion method

The effect of Cu2+ substitution on the structural, elastic and magnetic properties of Mn0·50Zn0.50-xCuxFe2O4 (x = 0.00–0.25 and x changes at a step of 0.05) has been investigated. The compositions were made utilizing the Sol-Gel auto-ignition procedure and the X-ray diffraction (XRD) analysis confirmed the purity of the phase. Decreasing trends have been observed in the lattice constant, bulk density and Poisson's ratio but average grain size, theoretical density and porosity increases with the increasing concentration of Cu2+. Nano metric crystallite sizes have been estimated from FWHM of the X-ray diffraction peaks. Cation distribution in the present study was assessed by the XRD data. Site occupancy of cations helps to understand the variation in magnetic properties and also explains the change taking place in saturation induction, remanence induction and coercivity. The initial permeability increases with the increasing Cu2+ concentration up to x = 0.20 and above this x value it decreases. Observed variations of initial permeability have been clarified based on the increment of average grain size, which also has been conformed from optical micrographs. Saturation induction, coercivity, remanance, and squareness ratio have been considered as a component of Cu2+ content from theB−H loops of the compositions. Possible explanations for the perceived structural, elastic and magnetic behavior with Cu2+ substitutions are discussed.

Structural Stabilization and Piezoelectric Enhancement in Epitaxial (Ti1−xMgx)0.25Al0.75N(0001) Layers

AbstractEpitaxial (Ti1−xMgx)0.25Al0.75N(0001)/Al2O3(0001) layers are used as a model system to explore how Fermi‐level engineering facilitates structural stabilization of a host matrix despite the intentional introduction of local bonding instabilities that enhance the piezoelectric response. The destabilizing octahedral bonding preference of Ti dopants and the preferred 0.67 nitrogen‐to‐Mg ratio for Mg dopants deteriorate the wurtzite AlN matrix for both Ti‐rich (x < 0.2) and Mg‐rich (x ≥ 0.9) alloys. Conversely, x = 0.5 leads to a stability peak with a minimum in the lattice constant ratio c/a, which is caused by a Fermi‐level shift into the bandgap and a trend toward nondirectional ionic bonding, leading to a maximum in the expected piezoelectric stress constant e33. The refractive index and the subgap absorption decrease with x, the optical bandgap increases, and the elastic constant along the hexagonal axis C33 = 270 ± 14 GPa remains composition independent, leading to an expected piezoelectric constant d33 = 6.4 pC N−1 at x = 0.5, which is 50% larger than for the pure AlN matrix. Thus, contrary to the typical anticorrelation between stability and electromechanical coupling, the (Ti1−xMgx)0.25Al0.75N system exhibits simultaneous maxima in the structural stability and the piezoelectric response at x = 0.5.

Formation mechanism of face-centered cubic phase in impact process of single crystal iron along [101] direction

The impact phase transformation of body-centered-cubic iron is one of the hotspots in current research. Many studies demonstrated that when iron is impacted along the [100] direction, body-centered-cubic phase will transform into hexagonal close-packed phase; while when it is impacted along the [101] direction, a certain amount of face-centered-cubic phase will also appear besides hexagonal close-packed phase. The transformation from body-centered-cubic to hexagonal close-packed phase has been clarified, however, the transformation from body-centered-cubic to face-centered-cubic phase still needs further exploring. In the present work, molecular dynamics simulation is used to study the phase transformation of body-centered-cubic iron impacted along the [101] direction. The results show that the body-centered-cubic phase will transform into a close-packed structure including hexagonal close-packed phase and face-centered-cubic phase). The formation mechanism of face-centered-cubic phase is as follow. In the loading process, single crystal iron suddenly contracts along the [101] and <inline-formula><tex-math id="Z-20200630101515-1">\begin{document}$ [\bar101] $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="13-20191877_Z-20200630101515-1.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="13-20191877_Z-20200630101515-1.png"/></alternatives></inline-formula> directions, and expands along the [010] direction, leading to the transformation from body-centered-cubic phase to face-centered-cubic phase. The formation mechanism of hexagonal close-packed phase can be divided into two stages: first, (101) plane is compressed into close-packed plane, then hexagonal close-packed phase is obtained by the relative sliding of adjacent close-packed planes. To further investigate the formation mechanism of the close packed structure, the effect of stress state on the phase transformation of body-centered-cubic iron is further studied. Under one-dimensional (along the [101] direction) or two-dimensional loading (along [101] and <inline-formula><tex-math id="Z-20200630101515-2">\begin{document}$ [\bar101] $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="13-20191877_Z-20200630101515-2.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="13-20191877_Z-20200630101515-2.png"/></alternatives></inline-formula> directions), the body-centered-cubic iron transforms into face-centered-cubic iron. In the loading process the lattice constants along the three dimensions are monitored. When the transformation from body-centered-cubic phase to face-centered-cubic phase finishes, the ratio of lattice constants along three directions is 1∶1∶1.31 under one-dimensional loading; while the ratio of lattice constants is 1∶1∶1 under two-dimensional loading. Obviously, the body-centered-cubic phase transforms into distorted face-centered-cubic phase under one-dimensional loading. Under two-dimensional (along the [101] and [010] direction) and three-dimensional loading (along the [101], [010] and <inline-formula><tex-math id="Z-20200630101616-1">\begin{document}$ [\bar101] $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="13-20191877_Z-20200630101616-1.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="13-20191877_Z-20200630101616-1.png"/></alternatives></inline-formula> direction), the body-centered-cubic phase transforms into hexagonal close-packed phase. Gibbs free energy value for each of BCC, HCP and FCC phase is calculated. The calculation results show that the BCC phase is stable under low pressure, while the HCP and FCC phase are stable under high pressure. Finally, based on Gibbs free energy and the effect of stress state on the phase transformation, the phase transformation mechanism of body-centered-cubic iron under [101] impaction is investigated, and a reasonable explanation for the phase transformation is obtained.

Effect of SnO2 doping on electric field-induced antiferroelectric-to-ferroelectric phase transition of Pb(Yb1/2Nb1/2)0.98Sn0.02O3 ceramics

Pb(Yb1/2Nb1/2)0.98Sn0.02O3-xSnO2 (PYNS-xSn) antiferroelectric ceramics with high Curie temperatures (Tc), were prepared by the solid state reaction method. The double P-E hysteresis loops of PYNS-xSn ceramics (0.02 ≤ x ≤ 0.08) were observed at the temperatures higher than 180 °C, confirming its antiferroelectric nature. The electric fields (EAFE-FE) inducing the transition from antiferroelectric (AFE) phase to ferroelectric (FE) phase were decreased to be lower than the average dielectric breakdown strength (Eb) by SnO2 doping. The decrease of EAFE-FE can be attributed to the larger lattice constant ratio a/b and the lower B-site cation ordering. The energy storage performance is enhanced effectively with the decrease of EAFE-FE. The maximum energy storage efficiency (67.9%) and recoverable energy storage density (2.38 J/cm3) were obtained in PYNS-0.06Sn ceramics at the temperature of 180 °C. The results indicated that SnO2-doped PYNS antiferroelectric ceramics could be potential candidates for energy storage applications at elevated temperatures.

Relation between O8 cluster shape and vibrational spectra in the ε-phase of solid oxygen

The relationship between shape distortion of the O8 cluster and vibrational spectra in the ε-phase of solid oxygen has been investigated via powder X-ray diffraction analysis, Raman scattering, and infrared (IR) absorption experiments at 297 K under high pressure. The pressure dependence of the lattice constant ratio a/b exhibited a minimum in the low-pressure region at ∼20 GPa, reflecting a decrease in the rhombohedral angle α of the O8 cluster. Based on the pressure evolutions of the vibrational spectra, nine Raman active and six IR active modes were identified as the fundamental vibrations. Raman and IR active stretching modes revealed an abnormal softening in the lower pressure region, which corresponded to the change in cluster shape. A clear relationship between the vibrational behavior and the shape of the cluster was revealed. These results were discussed from the perspective of the chemical bond in the cluster.