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The configuration of a high-quality security system or computer using a Monte Carlo simulation high-quality random-number generator has been expected. The high-quality random-number generators are obtained using physical randomness phenomena. In particular, chaos is an appropriate random-number generator. First, we investigate the chaotic behavior in the Josephson junction (JJ) under irradiation with external radio frequency (RF) at 77 K using an equivalent circuit of the JJ. JJ is assumed to be an intrinsic JJ in a Bi 2 Sr 2 CaCu 2 O 8 + δ single crystal. The output voltages of the JJ behave chaotic under some conditions and are evaluated using the Lyapunov exponent, Poincaré section, and attractors. Next, random numbers were generated from the chaotic output voltage in rgw JJ under irradiation with RF and evaluated by a verification test. Thus, random-number generators can be applied using the output voltage of theJJ under irradiation with external RF. [ABSTRACT FROM AUTHOR]

Laser-driven shock compression enables an experimental study of phase transitions at unprecedented pressures and temperatures. One example is the shock Hugoniot of magnesium oxide (MgO), which crosses the B1–B2-liquid triple point at 400–600 GPa, 10 000–13 000 K (0.86–1.12 eV). MgO is a major component within the mantles of terrestrial planets and has long been a focus of high-pressure research. Here, we combine time-resolved velocimetry and pyrometry measurements with a decaying shock platform to obtain pressure–temperature data on MgO from 300 to 1500 GPa and 9000 to 50 000 K. Pressure–temperature–density Hugoniot data are reported at 1500 GPa. These data represent the near-instantaneous response of an MgO [100] single crystal to shock compression. We report on a prominent temperature anomaly between 400 and 460 GPa, in general agreement with previous shock studies, and draw comparison with equation-of-state models. We provide a detailed analysis of the decaying shock compression platform, including a treatment of a pressure-dependent optical depth near the shock front. We show that if the optical depth of the shocked material is larger than 1 μm, treating the shock front as an optically thick gray body will lead to a noticeable overestimation of the shock temperature. [ABSTRACT FROM AUTHOR]

Ferroelectric domain walls (DWs) are promising structures for assembling future nano-electronic circuit elements on a larger scale since reporting domain wall currents of up to 1 mA per single DW. One key requirement hereto is their reproducible manufacturing by gaining preparative control over domain size and domain wall conductivity (DWC). To date, most works on DWC have focused on exploring the fundamental electrical properties of individual DWs within single-shot experiments, with an emphasis on quantifying the origins of DWC. Very few reports exist when it comes to comparing the DWC properties between two separate DWs, and literally nothing exists where issues of reproducibility in DWC devices have been addressed. To fill this gap while facing the challenge of finding guidelines for achieving predictable DWC performance, we report on a procedure that allows us to reproducibly prepare single hexagonal domains of a predefined diameter into uniaxial ferroelectric lithium niobate single crystals of 200 and 300 μ m thickness, respectively. We show that the domain diameter can be controlled with an uncertainty of a few percent. As-grown DWs are then subjected to a standard procedure of current-limited high-voltage DWC enhancement, and they repetitively reach a DWC increase of six orders of magnitude. While all resulting DWs show significantly enhanced DWC values, their individual current–voltage (I–V) characteristics exhibit different shapes, which can be explained by variations in their 3D real structure reflecting local heterogeneities by defects, DW pinning, and surface-near DW inclination. [ABSTRACT FROM AUTHOR]

The dynamics of spin and charge-ordered phases in La1.67Sr0.33NiO4 single crystal have been investigated using high-frequency dielectric spectroscopy. The measurements were carried out in frequencies between 0.156 and 316 MHz and temperatures from 50 to 320 K. The intrinsic part of the response by excluding the Maxwell–Wagner relaxation region is obtained below TSDW ∼ 120 K. The intrinsic frequency-dependent real dielectric constant ɛ′ and conductivity σ′ can be well described in terms of the constant phase element revealing a complex charge-hopping process. Our results are in agreement with the spin-density-wave puddles' picture observed by the scanning micro-x-ray diffraction technique. These demonstrate that high-frequency dielectric spectroscopy can be utilized for investigating the various order phases in other transition metal oxides by considering their intrinsic responses. [ABSTRACT FROM AUTHOR]

We have applied positron annihilation spectroscopy to study the vacancy-type defects in β-Ga2O3 single crystals. The three different types of crystals were prepared by Czochralski and edge-defined film-fed growth and doped with Fe, Mg, and Sn for semi-insulating and n-type characteristics. The crystals were also subjected to 6-MeV proton irradiation for controlled introduction of mono-vacancy defects. Positron lifetime and the details of the anisotropy of the Doppler broadening signals were measured as a function of temperature, and the results were compared with the annihilation signals predicted by theoretical calculations. We find Ga vacancies in all three basic split Ga vacancy configurations to dominate the positron data in the as-grown crystals. In contrast, unrelaxed Ga vacancies are found as the main defect introduced by the irradiation. [ABSTRACT FROM AUTHOR]

We have applied positron annihilation spectroscopy to study the vacancy-type defects in β-Ga2O3 single crystals. The three different types of crystals were prepared by Czochralski and edge-defined film-fed growth and doped with Fe, Mg, and Sn for semi-insulating and n-type characteristics. The crystals were also subjected to 6-MeV proton irradiation for controlled introduction of mono-vacancy defects. Positron lifetime and the details of the anisotropy of the Doppler broadening signals were measured as a function of temperature, and the results were compared with the annihilation signals predicted by theoretical calculations. We find Ga vacancies in all three basic split Ga vacancy configurations to dominate the positron data in the as-grown crystals. In contrast, unrelaxed Ga vacancies are found as the main defect introduced by the irradiation. [ABSTRACT FROM AUTHOR]

Magnons are quasiparticles of spin waves, carrying both thermal energy and spin information. Controlling magnon transport processes is critical for developing innovative magnonic devices used in data processing and thermal management applications in microelectronics. The spin ladder compound S r 14 C u 24 O 41 with large magnon thermal conductivity offers a valuable platform for investigating magnon transport. However, there are limited studies on enhancing its magnon thermal conductivity. Herein, we report the modification of magnon thermal transport through partial substitution of strontium with yttrium (Y) in both polycrystalline and single crystalline S r 14 − x Y x C u 24 O 41. At room temperature, the lightly Y-doped polycrystalline sample exhibits 430% enhancement in thermal conductivity compared to the undoped sample. This large enhancement can be attributed to reduced magnon-hole scattering, as confirmed by the Seebeck coefficient measurement. Further increasing the doping level results in negligible change and eventually suppression of magnon thermal transport due to increased magnon-defect and magnon-hole scattering. By minimizing defect and boundary scattering, the single crystal sample with x = 2 demonstrates a further enhanced room-temperature magnon thermal conductivity of 19 W m − 1 K − 1 , which is more than ten times larger than that of the undoped polycrystalline material. This study reveals the interplay between magnon-hole scattering and magnon-defect scattering in modifying magnon thermal transport, providing valuable insights into the control of magnon transport properties in magnetic materials. [ABSTRACT FROM AUTHOR]

Magnons are quasiparticles of spin waves, carrying both thermal energy and spin information. Controlling magnon transport processes is critical for developing innovative magnonic devices used in data processing and thermal management applications in microelectronics. The spin ladder compound S r 14 C u 24 O 41 with large magnon thermal conductivity offers a valuable platform for investigating magnon transport. However, there are limited studies on enhancing its magnon thermal conductivity. Herein, we report the modification of magnon thermal transport through partial substitution of strontium with yttrium (Y) in both polycrystalline and single crystalline S r 14 − x Y x C u 24 O 41. At room temperature, the lightly Y-doped polycrystalline sample exhibits 430% enhancement in thermal conductivity compared to the undoped sample. This large enhancement can be attributed to reduced magnon-hole scattering, as confirmed by the Seebeck coefficient measurement. Further increasing the doping level results in negligible change and eventually suppression of magnon thermal transport due to increased magnon-defect and magnon-hole scattering. By minimizing defect and boundary scattering, the single crystal sample with x = 2 demonstrates a further enhanced room-temperature magnon thermal conductivity of 19 W m − 1 K − 1 , which is more than ten times larger than that of the undoped polycrystalline material. This study reveals the interplay between magnon-hole scattering and magnon-defect scattering in modifying magnon thermal transport, providing valuable insights into the control of magnon transport properties in magnetic materials. [ABSTRACT FROM AUTHOR]

The multiferroic Y-type hexaferrites BaxSr2−xMe2Fe12−yAlyO22 (Me = Zn2+, Co2+, Mg2+, etc.) have attracted much attention due to their giant magnetoelectric (ME) effect up to room temperature and low modulated magnetic field by the chemical doping control of the complex magnetic phases. However, the research of substitution between the Me ions is rare. As doping at the Me ion site can combine the advantages of both, e.g., higher magnetic ordering temperature in Co2 and stronger ME coefficient in Mg2 Y-type hexaferrites, herein, we report the stability and switching of magnetoelectric states in the Y-type hexaferrites Ba0.5Sr1.5CoMgFe11AlO22 single crystals. Our results demonstrate that substituting half of the Mg2+ with Co2+ enhances the transition temperature of the alternating longitudinal conical phase to proper screw spin order up to room temperature compared to those Mg2 Y-type hexaferrites. Simultaneous occurrence of in-plane and out-of-plane ferroelectric polarization is observed, alongside comparable spontaneous magnetization. It was found that the in-plane spin-driven polarization can be reversible below 50 K with a substantial ME coefficient α = −8000 ps/m but becomes irreversible at 100 K. This reversal in the sign of the ME coefficient signifies the transition between two distinct ME states at high temperature. The reversibility and irreversibility of spin-induced polarization are discussed within the framework of free energy based on the ferroelectric phase, which prevail in numerous Y-type hexaferrites. Our results provide insights into understanding the role of the Me ions in the magnetoelectric coupling in Y-type hexaferrites. [ABSTRACT FROM AUTHOR]

The multiferroic Y-type hexaferrites BaxSr2−xMe2Fe12−yAlyO22 (Me = Zn2+, Co2+, Mg2+, etc.) have attracted much attention due to their giant magnetoelectric (ME) effect up to room temperature and low modulated magnetic field by the chemical doping control of the complex magnetic phases. However, the research of substitution between the Me ions is rare. As doping at the Me ion site can combine the advantages of both, e.g., higher magnetic ordering temperature in Co2 and stronger ME coefficient in Mg2 Y-type hexaferrites, herein, we report the stability and switching of magnetoelectric states in the Y-type hexaferrites Ba0.5Sr1.5CoMgFe11AlO22 single crystals. Our results demonstrate that substituting half of the Mg2+ with Co2+ enhances the transition temperature of the alternating longitudinal conical phase to proper screw spin order up to room temperature compared to those Mg2 Y-type hexaferrites. Simultaneous occurrence of in-plane and out-of-plane ferroelectric polarization is observed, alongside comparable spontaneous magnetization. It was found that the in-plane spin-driven polarization can be reversible below 50 K with a substantial ME coefficient α = −8000 ps/m but becomes irreversible at 100 K. This reversal in the sign of the ME coefficient signifies the transition between two distinct ME states at high temperature. The reversibility and irreversibility of spin-induced polarization are discussed within the framework of free energy based on the ferroelectric phase, which prevail in numerous Y-type hexaferrites. Our results provide insights into understanding the role of the Me ions in the magnetoelectric coupling in Y-type hexaferrites. [ABSTRACT FROM AUTHOR]

The unique ability of ferroelectrics to generate high voltage under shock loading is limited by electrical breakdown within the shock-compressed ferroelectric material. Breakdown is a hybrid process of initiation and growth. The possible mechanisms of electrical breakdown in ferroelectric films and bulk ceramics subjected to high-pressure shock loading are discussed and experiments designed to elucidate which mechanisms govern breakdown. Gigapascal shock loading experiments were performed on poled Pb0.99(Zr0.95Ti0.05)0.98Nb0.02O3 ferroelectric film specimens in the range of 32–156 μm thickness to determine the dependence of the breakdown field on thickness and on film specimens in the range of 4–16 mm length to determine the dependence of the breakdown field on the duration of shock compression. The resulting breakdown-field vs thickness and breakdown-field vs shock transit time dependencies are consistent with a hybrid electron emission initiation and Joule heating microchannel growth mechanism. Further analysis of data previously obtained on shock-compressed 0.27Pb(In1/2Nb1/2)O3–0.47Pb(Mg1/3Nb2/3)O3–0.26PbTiO3 ferrvoelectric single crystals and Pb(Zr0.65Ti0.35)O3, Pb0.99(Zr0.52Ti0.48)0.99Nb0.01O3, Pb0.99(Zr0.95Ti0.05)0.98Nb0.02O3 bulk ceramics is consistent with this dual mechanism. It appears that neither chemical composition nor microstructure (single crystal vs polycrystalline) of the ferroelectric material has a significant effect on the breakdown mechanism in shocked ferroelectrics. [ABSTRACT FROM AUTHOR]

Solid–water interfaces are ubiquitous in nature and technology. In particular, technologies evolving in the green transition, such as electrocatalysis, heavily rely on the junction of an electrolyte and an electrode as a central part of the device. For the understanding of atomic-scale processes taking place at the electrolyte–electrode interface, density functional theory (DFT) has become the de facto standard. The validation of DFT's ability to simulate the interfacial solid/water interaction is crucial, and ideal simulation setups need to be identified in order to prevent avoidable systematic errors. Here, we develop a rigorous sampling protocol for benchmarking the adsorption/desorption energetics of water on metallic surfaces against experimental temperature programmed desorption, single crystal adsorption calorimetry, and thermal energy atom scattering. We screened DFT's quality on a series of transition metal surfaces, applying three of the most common exchange–correlation approximations: PBE-D3, RPBE-D3, and BEEF-vdW. We find that all three xc-functionals reflect the pseudo-zeroth order desorption of water rooted in the combination of attractive adsorbate–adsorbate interactions and their saturation at low and intermediate coverages, respectively. However, both RPBE-D3 and BEEF-vdW lead to more accurate water adsorption strengths, while PBE-D3 clearly overbinds near-surface water. We relate the variations in binding strength to specific variations in water–metal and water–water interactions, highlighting the structural consequences inherent in an uninformed choice of simulation parameters. Our study gives atomistic insight into water's complex adsorption equilibrium. Furthermore, it represents a guideline for future DFT-based simulations of solvated solid interfaces by providing an assessment of systematic errors in specific setups. [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]

Single crystal Cr1.27Te2 samples were synthesized by using the chemical vapor transport method. Single crystal x-ray diffraction studies show a trigonal crystal structure with a P 3 ̄ m 1 symmetry space group. We then systematically investigate magnetic properties and critical behaviors of single crystal Cr1.27Te2 around its paramagnetic-to-ferromagnetic phase transition. The Arrott plot indicates a second-order magnetic phase transition. We estimate critical exponents β = 0.2631 ± 0.002, γ = 1.2314 ± 0.007, and TC = 168.48 ± 0.031 K by using the Kouvel–Fisher method. We also estimate other critical exponents δ = 5.31 ± 0.004 by analyzing the critical isotherm at TC = 168.5 K. We further verify the accuracy of our estimated critical exponents by the scaling analysis. Further analysis suggests that Cr1.27Te2 can be best described as a quasi-2D Ising magnetic system. [ABSTRACT FROM AUTHOR]

We have measured diffuse scattering in a single crystal of Cd0.9Zn0.1Te using a state-of-the-art laboratory diffractometer. A large-box atomistic simulation of a model crystal is used in conjunction with Monte Carlo modeling and the Kirkwood potential. A combination of structural relaxation in the presence of the dopant and thermal motion results in good qualitative agreement between the computed diffraction patterns of the model crystal and the measured x-ray patterns. This is shown to be rather distinct from the diffuse scattering arising from purely structural relaxations or thermal motion only. The atoms are shown to displace predominantly in ⟨1,1,1⟩ and ⟨1,0,0⟩ type directions. Our approach to Monte Carlo modeling can easily be extended to more complex defect structures to incorporate, e.g., chemical ordering on the Cd/Zn sublattice, more than one species of dopant or vacancies. [ABSTRACT FROM AUTHOR]

Single crystal Cr1.27Te2 samples were synthesized by using the chemical vapor transport method. Single crystal x-ray diffraction studies show a trigonal crystal structure with a P 3 ̄ m 1 symmetry space group. We then systematically investigate magnetic properties and critical behaviors of single crystal Cr1.27Te2 around its paramagnetic-to-ferromagnetic phase transition. The Arrott plot indicates a second-order magnetic phase transition. We estimate critical exponents β = 0.2631 ± 0.002, γ = 1.2314 ± 0.007, and TC = 168.48 ± 0.031 K by using the Kouvel–Fisher method. We also estimate other critical exponents δ = 5.31 ± 0.004 by analyzing the critical isotherm at TC = 168.5 K. We further verify the accuracy of our estimated critical exponents by the scaling analysis. Further analysis suggests that Cr1.27Te2 can be best described as a quasi-2D Ising magnetic system. [ABSTRACT FROM AUTHOR]

Achieving the formation of target open crystalline lattices from colloidal particles is of paramount importance for their potential application in photonics. Examples of such desired structures are the diamond, tetrastack, and pyrochlore lattices. Here, we demonstrate that the self-assembly of tetravalent patchy particles results in the selective formation of cubic tetrastack crystals, both in the bulk and in the systems subjected to external fields exerted by the solid substrate. It is demonstrated that the presence of an external field allows for the formation of well-defined single crystals with a low density of defects. Moreover, depending on the strength of the applied external field, the mechanism of epitaxial growth changes. For weakly attractive external fields, the crystallization occurs in a similar manner as in the bulk, since the fluid does not wet the substrate. Nonetheless, the formed crystal is considerably better ordered than the crystals formed in bulk, since the surface induces the ordering in the first layer. On the other hand, it is demonstrated that the formation of well-ordered cubic tetrastack crystals is considerably enhanced by the increase in external field strength, and the formation of the thick crystalline film occurs via a series of layering transitions. [ABSTRACT FROM AUTHOR]

We report the real-valued static and complex-valued quasi-static anisotropic permittivity parameters of rare-earth scandate orthorhombic single crystal GdScO3 (GSO), TbScO3 (TSO), and DyScO3 (DSO). Employing continuous-wave terahertz spectroscopy (0.2–1 THz), the complex permittivity was extracted using an anisotropic ambient-film-ambient model. Data obtained from multiple samples of the same oxides and different surface cuts were analyzed simultaneously. The zero-frequency limit of the modeled data indicates that at room temperature the real part of the dielectric tensor components for GSO are ɛa = 22.7, ɛb = 19.3, and ɛc = 28.1; for DSO, ɛa = 20.3, ɛb = 17.4, and ɛc = 31.1; and for TSO, ɛa = 21.6, ɛb = 18.1, and ɛc = 30.3, with a, b, and c crystallographic axes constituting the principal directions for the permittivity tensor. These results are in excellent agreement with expectations from theoretical computations and with scarcely available data from previous experimental studies. Furthermore, our results evidence a noticeable attenuation, which increases with frequency, and are very significant especially at the higher frequency end of the measurement and along the c-direction in all samples. We suggest the attenuation is most likely caused by the onset of absorption due to long-wavelength active optical phonon modes. These results are important for electronic and potential sub-terahertz applications (e.g., quarter-wave plate) benefiting from the large index contrast along different directions in these materials. [ABSTRACT FROM AUTHOR]

The Pb(Mg1/3Nb2/3)O3-PbTiO3 (PMN-PT) ferroelectric single crystals have been commercially available as important components in medical ultrasound transducers due to their excellent piezoelectric and electromechanical coupling performance. The variation in piezoelectric and dielectric properties of PMN-PT single crystals with ambient temperature is an important application indicator. In this work, the PMN-PT single crystals after direct current poling (DCP) and alternating current poling (ACP) were subjected to the cyclic thermal treatment process. The thermal cycling stability and microstructural changes in PMN-PT single crystals were investigated. The ACP single crystals exhibit a higher dielectric constant ε 33 T / ε 0 (6500–7600) and piezoelectric coefficient d33 (2100–2500 pC N−1) compared to the DCP single crystals (ε 33 T / ε 0 of 4100–5000, d33 of 1200–1300 pC N−1). Under thermal cycling at 60 °C, the DCP and ACP single crystals exhibit good thermal cycling stability after 150 cycles. Microstructural observations show that the domain structure of the DCP single crystals exhibits "staggered domain walls, inhomogeneous domain size, variety of domain structure," while the relatively homogeneous stripe-like domains were observed in the ACP single crystals. After thermal cycling, new fine striped domains appear in both the DCP and ACP single crystals due to the instability of rotated polarization, but the piezoelectric and dielectric properties are not greatly affected. This work provides an intensive understanding of the effects of thermal cycling on the domain structure, which is useful for applications. [ABSTRACT FROM AUTHOR]

Application of the coherent thermodynamic model [W. Holzapfel and S. Klotz, J. Chem. Phys. 155, 024506 (2021)] for H2O ice Ih to the more detailed data for D2O ice Ih provides better insight into the contributions from quenched proton disorder and offers a new basis for understanding the apparent differences between the data for thermal expansion measured with neutron diffraction on polycrystalline samples [A. Fortes, Acta Crystallogr., Sect. B: Struct. Sci., Cryst. Eng. Mater. 74, 196 (2018) and A. Fortes, Phys. Chem. Chem. Phys 21, 8264 (2019)] and macroscopic dilatation measurements on single crystals [D. Buckingham et al., Phys. Rev. Lett. 121, 185505 (2018)]. The comparison points to contributions from defects effecting the two techniques in different ways. The uncertainties in thermodynamic data due to the contributions from proton disorder and additional defects are compared with the "reference data" [R. Feistel and W. Wagner, J. Phys. Chem. Ref. Data 35, 1021 (2006)] for H2O ice Ih. [ABSTRACT FROM AUTHOR]

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

High-fidelity constitutive models are critical for accurate meso-scale continuum modeling and prediction of shock initiation of crystalline energetic materials (EMs). While empirically calibrated or atomistic-guided anisotropic elastoplastic models of EM such as cyclotetramethylene-tetranitramine (HMX) and cyclotrimethylene-trinitramine (RDX) capture important micromechanical phenomena (such as dislocation evolution, slip-resistance, and anisotropic elasticity), the computational cost of using anisotropic single-crystal plasticity models can become prohibitive for meso-scale computations of void-collapse and hotspot formation in microstructures. Thermo-mechanically representative, isotropic, pressure, temperature, and rate-dependent material constitutive models are practical alternatives for meso-scale simulations of the shock response of microstructures. To this end, this work constructs physically consistent isotropic plasticity from anisotropic single-crystal plasticity models for HMX and RDX. State-of-the-art crystal plasticity models for HMX and RDX are used to compute the stress states in single crystals oriented in three different directions relative to shocks generated by impact at velocities ranging from 100 to 1000 m/s. Post-shock von Mises stress fields for the three orientations are then used to calibrate the strain-rate hardening coefficient and the reference strain rate for a rate-dependent Johnson–Cook (JC) yield surface model. We compare the pressures and the post-shock von Mises stresses between the JC and the anisotropic models to show that the isotropic computations closely approximate the averaged deformation response of the three different crystal orientations. We then model the interaction of a shock generated by a 500 m/s impact with a 0.5 μm void and show that the pressures and the deviatoric stresses obtained using the isotropic model closely match those computed from anisotropic models for both HMX and RDX. The resulting isotropic J2 plastic flow model for HMX and RDX can be employed to perform meso-scale simulations for energy localization due to shear bands and void collapse in the two materials. [ABSTRACT FROM AUTHOR]

With large-scale non-equilibrium molecular dynamics simulations and in situ x-ray diffraction analysis, we conducted a systematic investigation into the effects of pre-existing shear strain (γ x y ) on the shock response of single crystal iron. Our findings reveal significant effects of γ x y on the deformation of the crystal structure during shock loading, leading to noticeable alterations in the propagation of shock waves. Specifically, during the elastic stage, the presence of γ x y results in a reduction of shock strength, consequently diminishing the magnitude of elastic lattice strain (ε e ). In the plastic stage, γ x y stimulates the α – ε phase transformation, and structure deformation undergoes a transition from the sequential activity of dislocation-to-transformation to the synchronous activity of dislocation and transformation. This transition inhibits the propagation of plastic waves and consequently broadens the elastic regime. Additionally, the introduction of γ x y activates different slip systems, as it alters the corresponding resolved shear stress. Concurrently, the presence of γ x y triggers the activation of different high-pressure phase variants. Our investigation sheds light on the fundamental physics of iron under shock compression and the influence of pre-existing shear strain on its behavior. [ABSTRACT FROM AUTHOR]

PtS2, a member of the group 10 transition metal dichalcogenides (TMDs), has received extensive attention because of its excellent electrical properties and air stability. However, there are few reports on the preparation of single-crystal PtS2 in the literature, and the growth mechanism of single crystal PtS2 is not well elucidated. In this work, we proposed a method of preparation that combines magnetron sputtering and chemical vapor transport to obtain monocrystalline PtS2 on a SiO2/Si substrate. By controlling the growth temperature and time, we have synthesized a single crystalline PtS2 of hexagonal shape and size of 1–2 μm on a silicon substrate. Combining the molecular dynamics simulation, the growth mechanism of single crystal PtS2 was investigated both experimentally and theoretically. The synthesis method has a short production cycle and low cost, which opens the door for the fabrication of other TMDs single crystals. [ABSTRACT FROM AUTHOR]

A Landau–Devonshire thermodynamic energy density function for ferroelectric wurtzite aluminum scandium nitride (Al1−xScxN) solid solution is developed. It is parametrized using available experimental and theoretical data, enabling the accurate reproduction of composition-dependent ferroelectric properties, such as spontaneous polarization, dielectric permittivity, and piezoelectric constants, for both bulk and thin films. The maximum concentration of Sc for the wurtzite structure to remain ferroelectric is found to be 61 at. %. A detailed analysis of Al1−xScxN thin films reveals that the ferroelectric phase transition and properties are insensitive to substrate strain. This study lays the foundation for quantitative modeling of novel ferroelectric wurtzite solid solutions. [ABSTRACT FROM AUTHOR]

The trap centers have a significant impact on the electronic properties of lead tungstate (PbWO4), suggesting their crucial role in optoelectronic applications. In the present study, we investigated and revealed the presence of shallow trap centers in PbWO4 crystals through the utilization of the thermally stimulated current (TSC) method. TSC experiments were performed in the 10–280 K range by applying a constant heating rate. The TSC spectrum showed the presence of a total of four peaks, two of which were overlapped. As a result of analyzing the TSC spectrum using the curve fit method, the activation energies of revealed centers were found as 0.03, 0.11, 0.16, and 0.35 eV. The trapping centers were associated with hole centers according to the comparison of TSC peak intensities recorded by illuminating the opposite polarity contacts. Our findings not only contribute to the fundamental understanding of the charge transport mechanisms in PbWO4 crystals but also hold great promise for enhancing their optoelectronic device performance. The identification and characterization of these shallow trap centers provide valuable insights for optimizing the design and fabrication of future optoelectronic devices based on PbWO4. [ABSTRACT FROM AUTHOR]

An extension of a constitutive law for 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is proposed with a focus on the calibration of a crystal plasticity law. TATB, a highly anisotropic energetic molecular crystal used in explosive formulations, can be subjected to high-pressure and high-temperature conditions, either under high strain-rate deformation or shock loading. The existing thermodynamically consistent model, fully informed by molecular dynamics (MD) simulations, includes nonlinear elasticity as well as a phase-field by reaction pathway formalism under large strain for the modeling of TATB behavior upon pressure as well as its well-known twinning–buckling deformation mechanism. However, it has been observed that TATB single crystal can accommodate large deformations through dislocation-mediated plasticity, a feature not included in the mesoscale model. In the present work, we take advantage of the microscopic flow surface, previously computed through MD calculations, to calibrate a crystal plasticity law, extending the capability of the continuum model currently limited to low velocity impacts and moderate strain rate. Indeed, the microscopic flow surface, defined as a 3D stress-at-first-defect-nucleation contains all information about TATB single crystal mechanical response under directional shear loading, including twinning, buckling, and plastic events. The calibration process uses differential evolution optimization to calibrate TATB basal and transverse slip systems critical stresses to reproduce the microscopic flow surface. Finally, the response of a TATB single crystal to directional loading is investigated in order to evaluate the new model. [ABSTRACT FROM AUTHOR]

To obtain high-performance THz-wave-emitting devices made of single crystals of Bi 2 Sr 2 CaCu 2 O 8 + δ (Bi2212), a high-temperature superconductor, an understanding of the device characteristics based on crystal characteristics can be a key issue because, in principle, the electrical properties of the intrinsic Josephson junctions (IJJs) constructed in Bi2212 crystals highly depend on crystal conditions, such as carrier concentration, crystal homogeneities, and crystal defects. To evaluate the tendencies of the device characteristics associated with crystal characteristics, we prepared Bi2212 crystals with different Bi/Sr ratios (x = 0.05 , 0.15, and 0.25) and δ values (annealed under N 2 or O 2 gas flow conditions). The unit cell parameter c decreased as the Bi/Sr ratio or δ increased. For the same annealing conditions under N 2 gas flow, the superconducting transition temperature as well as the size of the hysteresis loop of the current–voltage characteristics and emission characteristics were significantly suppressed for the sample with x = 0.25 compared with the corresponding values for the samples with x = 0.05 and 0.15. The experimental results clearly indicate that parameters, such as the Bi/Sr ratio and annealing conditions, are crucial factors in determining the electrical characteristics of a device. This information can be a useful guide for the preparation of crystals for IJJ THz-wave devices that can be fine-tuned according to the desired device characteristics. [ABSTRACT FROM AUTHOR]

To control the growth of layered two-dimensional structures, such as transition metal dichalcogenide materials or heterostructures, understanding the growth mechanism is crucial. Here, we report the synthesis of ultra-thin MoO2 nanoplatelets through the sublimation of MoO3. Rhombus MoO2 nanoplatelets with the P21/c space group were characterized using various microscopic and spectroscopic techniques. Introducing sulfur sources into the chemical vapor deposition system also leads to the formation of monoclinic MoO2 nanoflakes due to the incomplete sulfurization of MoO3. With a gradual increase in the vapor concentration of sulfur, MoO3 undergoes stepwise reduction into MoS2/MoO2 and eventually into MoS2. Additionally, utilizing MoO2 as a precursor for Mo sources enables the formation of monolayer MoS2 single crystals. This work provides an effective approach for growing MoO2 nanoplatelets and elucidates the mechanism behind the stepwise sulfurization of MoO3. [ABSTRACT FROM AUTHOR]

To control the growth of layered two-dimensional structures, such as transition metal dichalcogenide materials or heterostructures, understanding the growth mechanism is crucial. Here, we report the synthesis of ultra-thin MoO2 nanoplatelets through the sublimation of MoO3. Rhombus MoO2 nanoplatelets with the P21/c space group were characterized using various microscopic and spectroscopic techniques. Introducing sulfur sources into the chemical vapor deposition system also leads to the formation of monoclinic MoO2 nanoflakes due to the incomplete sulfurization of MoO3. With a gradual increase in the vapor concentration of sulfur, MoO3 undergoes stepwise reduction into MoS2/MoO2 and eventually into MoS2. Additionally, utilizing MoO2 as a precursor for Mo sources enables the formation of monolayer MoS2 single crystals. This work provides an effective approach for growing MoO2 nanoplatelets and elucidates the mechanism behind the stepwise sulfurization of MoO3. [ABSTRACT FROM AUTHOR]

Nickel/bismuth (Ni/Bi) bilayers have recently attracted attention due to the occurrence of time-reversal symmetry breaking in the superconducting state. Here, we report on the structural, magnetic, and electric characterization of thin film Ni/Bi bilayers with several Bi thicknesses. We observed the formation of a complex layered structure depending on the Bi thickness caused by the inter-diffusion of Bi and Ni which leads to the stabilization of NiBi 3 at the Bi/Ni interface. The superconducting transition temperature and the transition width are highly dependent on the Bi thickness and the layer structure. Magnetoelectric transport measurements in perpendicular and parallel magnetic fields were used to investigate the temperature-dependent upper critical field within the framework of the anisotropic Ginzburg–Landau theory and the Werthamer–Helfand–Hohenberg model. For thicker samples, we observed a conventional behavior, similar to that shown by NiBi 3 bulk samples, including a small Maki parameter (α M = 0), no spin–orbit scattering (λ S O = 0) and nearly isotropic coherence length (γ = ξ ⊥ (0) / ξ ∥ (0) ≈ 1). The values obtained for these properties are close to those characterizing NiBi 3 single crystals. On the other hand, in very thin samples, the Maki parameter increases to about α M = 2.8. In addition, the coherence length becomes anisotropic (γ = 0.32) and spin–orbit scattering (λ S O = 1.2) must be taken into account. Our results unequivocally show that the properties characterizing the superconducting state in the Ni/Bi are strongly dependent on the sample thickness. [ABSTRACT FROM AUTHOR]

As one of the promising room temperature nuclear radiation detection materials, the all-inorganic perovskite CsPbBr3 single crystal has been receiving much attention in recent years. Even though the performance of the CsPbBr3 detector is improving continuously, the disadvantages of detection instability have not been solved fundamentally, and this instability is mainly caused by ionic migration in the CsPbBr3 single crystal itself. In this paper, a reasonable ionic migration model is proposed based on an in-depth study of the current hysteresis phenomenon and ionic migration mechanism in the Ti/CsPbBr3/Ti detector. The model shows that the ions migrate to the anode or cathode under an external electric field, and the accumulated ions subsequently form an inverted internal electric field inside the crystal and carrier transport barriers at the metal–semiconductor interface simultaneously. The photoelectric characteristic and ionic migration activation energy (E a i o n) fitting results also prove the rationality of the ionic migration model. Furthermore, the ionic migration model can also be used to explain the left-shift of the energy response peak and the decrease in the normalized charge collection efficiency in the Ti/CsPbBr3/Ti detector. This paper systematically investigates the intrinsic origin of migrated ions and the influence of ionic migration on detection stability, which will provide a potential solution to improve detection stability by suppressing ionic migration in the near future. [ABSTRACT FROM AUTHOR]

The dependence of the dielectric permittivity of ferroelectric materials on electric field magnitude impacts the performance of ferroelectric devices. In a ferroelectric generator, a shock wave travels through the ferroelectric element and depolarizes it, and surface charges are released from the element electrodes, resulting in the generation of a megawatt power level for several microseconds. The dielectric properties of the compressed and uncompressed zones of the ferroelectric element affect the generated voltage and energy. The results of previous studies indicate that the low-field dielectric permittivity of poled Pb0.99(Zr0.95Ti0.05)0.98Nb0.02O3 (PZT 95/5) ferroelectrics in the uncompressed zone differs significantly from the high-field permittivity. Herein, the results are presented from the experimental investigation of the high-field permittivity of poled uncompressed PZT 95/5 ferroelectric ceramics and films, PZT 52/48 ferroelectric ceramics, and rhombohedral 0.27Pb(In1/2Nb1/2)O3–0.47Pb(Mg1/3Nb2/3)O3–0.26PbTiO3 (0.27PIN-PMN-0.26PT) and 0.68Pb(Mg1/3Nb2/3)O3–0.32PbTiO3 (0.68PMN-0.32PT) ferroelectric single crystals. The dependences of the permittivity on the electric field were determined using a pulsed electric field ranging from 0.1 to 10 kV/mm. The data indicate that the application of a pulsed high electric field results in a fourfold increase in the relative permittivity of PZT 95/5 ceramics and films over the small signal value (from 300 to 1200), and a threefold increase in the permittivity of single-domain [111]c cut and poled 0.27PIN-PMN-0.26PT crystals (from 700 to 2100), while a high electric field does not have a significant impact on the permittivity of PZT 52/48 ceramics or 0.27PIN-PMN-0.26PT and 0.68PMN-0.32PT crystals cut and poled in the domain engineered [001]c or [011]c direction. [ABSTRACT FROM AUTHOR]

The realization of remarkable thermoelectric (TE) properties in a novel single-crystalline quantum material is a topic of prime interest in the field of thermoelectricity. It necessitates a proper understanding of transport properties under magnetic field and magnetic properties at low field. We report polarized Raman spectroscopic study, TE properties, and magneto-resistance (MR) along with magnetic characterization of single-crystalline Bi2Se3. Polarized Raman spectrum confirms the strong polarization effect of A 1 g 1 and A 1 g 2 phonon modes, which verifies the anisotropic nature of the Bi2Se3 single crystal. Magnetization measurement along the in-plane direction of single crystal divulges a cusp-like paramagnetic response in susceptibility plot, indicating the presence of topological surface states (TSSs) in the material. In-depth MR studies performed in different configurations also confirm the presence of anisotropy in the single-crystalline Bi2Se3 sample. A sharp rise in MR value near zero magnetic field and low-temperature regime manifests a weak anti-localization (WAL) effect, depicting the quantum origin of the conductivity behavior at low temperature. Moreover, in-plane magneto-conductivity data at low-temperature (up to 5 K) and low-field region (≤15 kOe) confirm the dominance of the WAL effect (due to TSS) with a negligible bulk contribution. Quantum oscillation (SdH) in magneto-transport data also exhibits the signature of TSS. Additionally, an exceptional TE power factor of ∼950 μW m−1 K−2 at 300 K is achieved, which is one of the highest values reported for pristine Bi2Se3. Our findings pave the way for designing single crystals, which give dual advantages of being a good TE material along with a topological insulator bearing potential application. [ABSTRACT FROM AUTHOR]

We have investigated the effect of gamma (γ)-irradiation on the structural and superconducting properties of FeTe0.55Se0.45 single crystals grown by the self-flux method. The impact of γ-irradiation on the superconducting transition temperature (TC), critical current density (JC), and vortex pinning mechanism has been systematically studied. The x-ray diffraction study reveals the growth of single crystals along the c-axis. The superconductivity has been confirmed in pristine and γ-irradiated samples through temperature-dependent resistivity (ρ (T)) and magnetization [M(T)] measurements. After irradiation, a slight improvement is observed in the upper critical field H c 2 (0) values. The values of thermally activated energy have been calculated and a crossover from a single to collective vortex pinning regime is observed. Additionally, we have analyzed the vortex phase diagrams, revealing a transition from vortex liquid to vortex glass state. Furthermore, the presence of second magnetization peak (SMP) or fishtail effect has been noticed in the M(H) loops, and with increasing temperature, the position of SMP (H s p ) shifts toward lower magnetic field regions. The critical current density has been estimated by Bean's critical state model at different magnetic fields [JC(H)] and temperatures [JC(T)]. The defects through gamma-irradiation lead to a significant threefold increase in JC compared to pristine samples in self-field and at 2 K. The pinning mechanisms have been explained using collective pinning theory and the Dew-Hughes model by analyzing the normalized pinning force density. Our analysis indicates that δl-pinning is dominant and point defects are present in all the samples. [ABSTRACT FROM AUTHOR]

Two-dimensional ferroic materials exhibit a variety of functional properties that can be tuned by temperature and pressure. CuInP2S6 is a layered material that is ferrielectric at room temperature and whose properties are a result of the unique structural arrangement of ordered Cu+ and In3+ cations within a (P2S6)4− anion backbone. Here, we investigate the effect of hydrostatic pressure on the structure of CuInP2S6 single crystals through a detailed Raman spectroscopy study. Analysis of the peak frequencies, intensities, and widths reveals four high pressure regimes. At 5 GPa, the material undergoes a monoclinic-trigonal phase transition. At higher pressures (5–12 GPa), we see Raman peak sharpening, indicative of a change in the electronic structure, followed by an incommensurate phase between 12 and 17 GPa. Above 17 GPa, we see evidence for bandgap reduction in material. The original state of the material is fully recovered upon decompression, showing that hydrostatic pressure could be used to tune the electronic and ferrielectric properties of CuInP2S6. [ABSTRACT FROM AUTHOR]

Two-dimensional ferroic materials exhibit a variety of functional properties that can be tuned by temperature and pressure. CuInP2S6 is a layered material that is ferrielectric at room temperature and whose properties are a result of the unique structural arrangement of ordered Cu+ and In3+ cations within a (P2S6)4− anion backbone. Here, we investigate the effect of hydrostatic pressure on the structure of CuInP2S6 single crystals through a detailed Raman spectroscopy study. Analysis of the peak frequencies, intensities, and widths reveals four high pressure regimes. At 5 GPa, the material undergoes a monoclinic-trigonal phase transition. At higher pressures (5–12 GPa), we see Raman peak sharpening, indicative of a change in the electronic structure, followed by an incommensurate phase between 12 and 17 GPa. Above 17 GPa, we see evidence for bandgap reduction in material. The original state of the material is fully recovered upon decompression, showing that hydrostatic pressure could be used to tune the electronic and ferrielectric properties of CuInP2S6. [ABSTRACT FROM AUTHOR]

We report the results of measurements of thermal conductivity coefficient dependence on temperature of single crystals of SrIr4In2Ge4 and EuIr4In2Ge4. The measurements were carried out over the temperature range of ∼5–300 K. The EuIr4In2Ge4 crystal, unlike its strontium analog SrIr4In2Ge4, shows an amazing anisotropy: At low temperatures, it displays significantly smaller thermal conductivity in the ab plane than in the direction of c axis, while at the high ones the thermal conductivity in the direction perpendicular to the c axis increases well above that of in the c axis. The observed phenomena may be a result of the interaction of phonons with 1D chains of short-range ordered magnetic moment of europium atoms and the exchange energy between the chains in the paramagnetic phase of EuIr4In2Ge4. [ABSTRACT FROM AUTHOR]

Millimeter-thick methylammonium lead tribromide (MAPbBr3) single crystal x-ray detectors have recently raised attention due to their high x-ray attenuation efficiency and good charge transport properties. However, an intriguing feature of the photocurrent response of MAPbBr3 detectors has been largely overlooked in the literature. After biasing, transient sensitivity is measured under x rays at short-circuit (bias = 0 V), thus revealing a large remnant electric field that builds up under bias. Here, we exploit the x-ray sensitivity of MAPbBr3 detectors at zero-bias in order to probe the internal built-in field, as well as to investigate the charge transport properties of the perovskite material. Our model derived from the Hecht equation is able to fully rationalize the response of the detectors both at short-circuit and under moderate applied bias. Moreover, we provide a method for the estimation of the internal electric field, and for the sum of the electrons and holes mobility–lifetime products μ e τ e + μ h τ h. This general method could extend to any perovskite-based x-ray detector exhibiting transient sensitivity at zero-bias. [ABSTRACT FROM AUTHOR]

Paramagnetic molecules with a metal ion as an electron spin center are promising building blocks for molecular qubits and high-density memory arrays. However, fast spin relaxation and decoherence in these molecules lead to a rapid loss of magnetization and quantum information. Nonadiabatic coupling (NAC), closely related to spin-vibrational coupling, is the main source of spin relaxation and decoherence in paramagnetic molecules at higher temperatures. Predicting these couplings using numerical differentiation requires a large number of computationally intensive ab initio or crystal field electronic structure calculations. To reduce computational cost and improve accuracy, we derive and implement analytical NAC and state-specific energy gradient for the ab initio parametrized crystal field Hamiltonian describing single-ion molecular magnets. Our implementation requires only a single crystal field calculation. In addition, the accurate NACs and state-specific energy gradients can be used to model spin relaxation using sophisticated nonadiabatic molecular dynamics, which avoids the harmonic approximation for molecular vibrations. To test our implementation, we calculate the NAC values for three lanthanide complexes. The predicted values support the relaxation mechanisms reported in previous studies. [ABSTRACT FROM AUTHOR]

Brillouin light scattering is a versatile measurement technique of the dispersion of bulk acoustic phonons in amorphous and crystalline solids. It allows contactless and non-destructive characterization of the relevant material tensors of optically transparent materials, provided that the optical refraction indices, and in addition the dielectric tensor for piezoelectric materials, are known beforehand. The complete estimation of the anisotropic material tensors is often performed using many different crystal orientations, and hence different samples of the same crystal. In this paper, we consider the problem of measuring those tensors using a single sample of an anisotropic single crystal with trigonal symmetry. A complete measurement requires sufficient experimental diversity in the phonon wavevectors when sampling the phonon velocity surfaces, hence the consideration of a large number of directions away from crystallographic axes. We estimate all six independent elastic constants of non-piezoelectric sapphire ( 3 ¯ m point group) with a single X-cut wafer and the six independent elastic constants together with the four independent piezoelectric constants of piezoelectric lithium niobate (3 m point group) with a single Y-cut wafer. The estimated tensors are in close agreement with those reported in the literature based on resonant ultrasonic techniques. [ABSTRACT FROM AUTHOR]

The magnetocrystalline anisotropy energy of atomically ordered L10 FeNi (the meteoritic mineral tetrataenite) is studied within a first-principles electronic structure framework. Two compositions are examined: equiatomic Fe 0.5 Ni 0.5 and an Fe-rich composition, Fe 0.56 Ni 0.44 . It is confirmed that, for the single crystals modeled in this work, the leading-order anisotropy coefficient K 1 dominates the higher-order coefficients K 2 and K 3. To enable comparison with experiment, the effects of both imperfect atomic long-range order and finite temperature are included. While our computational results initially appear to undershoot the measured experimental values for this system, careful scrutiny of the original analysis due to Néel et al. [J. Appl. Phys. 35, 873 (1964)] suggests that our computed value of K 1 is, in fact, consistent with experimental values, and that the noted discrepancy has its origins in the nanoscale polycrystalline, multivariant nature of experimental samples, that yields much larger values of K 2 and K 3 than expected a priori. These results provide fresh insight into the existing discrepancies in the literature regarding the value of tetrataenite's uniaxial magnetocrystalline anisotropy in both natural and synthetic samples. [ABSTRACT FROM AUTHOR]

Relaxor ferroelectric single crystals of Pb(Mg1/3Nb2/3)O3–PbTiO3 (PMN–PT) have outstanding electromechanical properties in the linear regime. When operated across a phase transition, these properties are significantly enhanced. Understanding the phase transition mechanism under electromechanical external fields is crucial for the new application of PMN–PT that takes advantage of this phase transition. In the present study, the phase transition of PMN–0.3PT single crystals subjected to a mechanical loading/unloading process and the effects of electric field on the phase transition and electromechanical responses of PMN–0.3PT single crystal under coupled mechanical-electrical loading were systematically investigated using a thermodynamics-based phase-field model. The roles the different energy terms play in the evolution of domain and phase structures were assessed. These findings have important implications for both understanding of the phase transition of relaxor ferroelectric single crystal PMN–0.3PT and applications that take advantage of phase transitions in these materials. The model results for the reversible/irreversible phase transition of PMN–0.3PT during the mechanical loading/unloading process are qualitatively consistent with experimental results. [ABSTRACT FROM AUTHOR]

In situ temperature-dependent crystal structure of lead-free ferroelectric perovskite Ba0.798Ca0.202Zr0.006Ti0.994O3 single crystal was characterized using x-ray diffraction from 170 to 380 K. Three phases were identified at different temperatures of 170, 220, and 298 K, revealing rhombohedral (R3m), orthorhombic (Pmm2), and tetragonal (P4mm) crystal structures, respectively. The change in the bond length and its distortion are reported for both AO12 and BO6 polyhedrons, allowing for the estimation of the spontaneous polarization. The Debye–Waller factor is reported as a function of temperature for A and B-sites. Density-functional theory calculations on the tetragonal phase were performed to obtain information on the distribution of the Ca ions, the local atomic displacements, and the ideal value of the spontaneous polarization of a defect-free crystal at 0 K. We find that Ca prefers to arrange in columnar 2D plates oriented along the tetragonal axis. The Ca ions avoid being next neighbors of Zr; however, the specific arrangement of Ca has only a minor impact on the spontaneous polarization. [ABSTRACT FROM AUTHOR]

Cd2+ cation doped CsPbCl3 single crystals were synthesized, and their luminescent properties were investigated under excitation with synchrotron radiation quanta with energy greater than Eg and at a sample temperature of 12 K. Pure single crystals exhibit a narrow band of exciton emission at 416.7 nm. Doping the single crystals leads to a high-energy shift of the excitonic luminescence, the appearance of new luminescent bands, the broadening of the luminescent bands, an increase in the decay time constants, and a significant enhancement of the luminescence intensity. The observed changes in luminescent parameters upon doping are discussed in terms of the crystal structure ordering, a decrease in the number of defects responsible for capturing charge carriers at the stage of electronic excitation thermalization, and a decrease in defects that quench excitonic luminescence. Doped single crystals with decay times of the order of 0.4 ns and intensities that significantly exceed the intensity of pure single crystals can be promising scintillation materials for positron emission tomography in the time-of-flight mode. [ABSTRACT FROM AUTHOR]

To qualify the nature of a SiO2 film grown on a Si single crystal substrate by surface oxidation, we originally propose a quartz–cristobalite (Q–C) alloy-like model of SiO2 film growth on a Si (100) substrate. We treat two types of Si–SiO2 transformations as reactions when oxidizing a Si wafer surface: Si–quartz transformation with Si emissions and Si–cristobalite transformation without Si emission. Expanding into a Q–C alloy-like model using the Hakoniwa method enables us to estimate both the ratio of Si emitting from the SiO2/Si interface among involved Si atoms in the thermally oxidized Si wafer surface and molecular volume expansion ratio from Si to SiO2. In addition, SiO2 film stress generated during oxidation is also discussed. [ABSTRACT FROM AUTHOR]

After the invention of indoor tabletop shock tubes, studies on the impact of low-pressure acoustic shock waves on materials have been sufficiently conducted and found several spectacular phase transitions. However, the acoustic shock wave impact studies on minerals remain unexplored. The floodgates are to be opened by streamlining a systematic approach in bringing out a new era of spectacular findings as more and more minerals are involved in the investigation. Hence, in the present investigation, we have chosen one of the most prominent upper mantle earth minerals of α-Olivine (forsterite-Mg 2 SiO 4) single crystal for the ex-situ shock wave recovery experiment with 2.0 MPa transient pressure. Raman spectroscopic technique has been utilized to examine the crystallographic stability of the title mineral. The observed shock-wave impact results demonstrate that the forsterite remains to be in the crystallized state maintaining the same space group of P bnm, however, significant changes have been witnessed in the normalized intensity ratio of the characteristic doublet Raman peaks of the forsterite (asymmetry stretching SiO 4 (824 cm−1)/symmetry stretching SiO 4 (855 cm−1) such that the values are found to be 2.17, 2.27, 1.38, 0.51, and 2.43 against the number of shock pulses of 0, 1, 2, 3 and 4, respectively. It is to be noted that, we have found more pronounced changes in the doublet Raman peak intensity compared to the flat plate accelerator shock compression experiment on forsterite (Tielke et al., J. Geophys. Res. Planets (2022)) and the observed values are 0.8, 0.3, 0.6, 0.8 and 0.52 for 0, 21.3, 22.4, 38.9 and 41.8 GPa, respectively without undergoing any structural transitions towards the high-pressure phases. Based on the assessment of comparative results, tabletop shock-tubes can be strongly considered for mineralogical research to expand the current knowledge on the behaviors of the earth and space minerals under extreme-conditions. [ABSTRACT FROM AUTHOR]

[Display omitted] The voltage decay of Li-rich layered oxide cathode materials results in the deterioration of cycling performance and continuous energy loss, which seriously hinders their application in the high-energy–density lithium-ion battery (LIB) market. However, the origin of the voltage decay mechanism remains controversial due to the complex influences of transition metal (TM) migration, oxygen release, indistinguishable surface/bulk reactions and the easy intra/inter-crystalline cracking during cycling. We investigated the direct cause of voltage decay in micrometer-scale single-crystal Li 1.2 Mn 0.54 Ni 0.13 Co 0.13 O 2 (SC-LNCM) cathode materials by regulating the cut-off voltage. The redox of TM and O2− ions can be precisely controlled by setting different voltage windows, while the cracking can be restrained, and surface/bulk structural evaluation can be monitored because of the large single crystal size. The results show that the voltage decay of SC-LNCM is related to the combined effect of cation rearrangement and oxygen release. Maintaining the discharge cutoff voltage at 3 V or the charging cutoff voltage at 4.5 V effectively mitigates the voltage decay, which provides a solution for suppressing the voltage decay of Li-rich and Mn-based layered oxide cathode materials. Our work provides significant insights into the origin of the voltage decay mechanism and an easily achievable strategy to restrain the voltage decay for Li-rich and Mn-based cathode materials. [ABSTRACT FROM AUTHOR]

In this paper, we report the synthesis of six novel triazole-based heteroscorpionate ligands based on heterocycle metathesis reactions and their iron(II) complexes. Single crystal structure analyses were performed, the spectroscopic and magnetic properties of the obtained complexes were studied and their spin crossover–structural relationships were compared to those obtained for their pyrazole-based analogues reported in the literature. In particular, the amino derivative complex bis[hydrobis(pyrazol-1-yl)(3-amino-1,2,4-triazol-1-yl)]iron(II) obtained by post-synthetic catalytic nitro-group reduction under pressure of hydrogen in an autoclave presents a scarce gradual spin crossover behavior at room temperature. The profile of the SCO curve can be explained by the presence of only relatively weak H bonds, spreading only in one dimension. Among the interesting spin transition behaviors observed for the different complexes, such stable, complete and gradual spin crossover at room temperature makes this neutral complex a good candidate for sublimation and future investigation as an active element notably for thermoreflectance-based surface microthermometry applications. [ABSTRACT FROM AUTHOR]

High-quality transparent cubic lutecia-stabilized zirconia (LSZ) and LSZ:Yb0.25Tm0.5Ho0.03 single crystals were fabricated by the OFZ (optical floating zone) method for the first time. For comparison, YSZ and YSZ:Yb0.25Tm0.5Ho0.03 single crystals were also fabricated. The transmittance of the LSZ single crystal (80.7%) is slightly lower than that of the YSZ single crystal (86.3%) in the visible light region, which is attributed to the LSZ single crystal with a higher density (6.604 g cm−3) in comparison with that of the YSZ single crystal (5.973 g cm−3). No absorption peaks were observed in the transmission and absorption spectra of LSZ and YSZ within 200–1100 nm, indicating that both crystals are excellent host crystals. The density of LSZ:Yb0.25Tm0.5Ho0.03 single crystals (6.596 g cm−3) is also higher than that of YSZ:Yb0.25Tm0.5Ho0.03 single crystals (6.005 g cm−3). The absorption spectra of LSZ:Yb0.25Tm0.5Ho0.03 and YSZ:Yb0.25Tm0.5Ho0.03 single crystals exhibited several absorption peaks at 363, 453, 678, and 785 nm and a strong broad absorption band within 850–1000 nm. The upconversion photoluminescence (UCPL) spectrum of the LSZ:Yb0.25Tm0.5Ho0.03 single crystal excited at 980 nm exhibited several emission peaks at 308, 373, 488, 540, 550, 655 and 794 nm; similar emission peaks were observed in the UCPL spectrum of the YSZ:Yb0.25Tm0.5Ho0.03 single crystal. The intensities of the emission peaks of the former are higher than those of the corresponding peaks of the latter, which is due to the former having a higher density and lower phonon energy in comparison with the latter. Power curves indicated that the 308 and 373 nm emissions are 4-photon upconversion processes, the 488 nm emission is a 3-photon process, and the 540 nm and 655 nm emissions are 2-photon processes. These results indicate that under the excitation at 980 nm, the LSZ:Yb0.25Tm0.5Ho0.03 single crystal has high efficiency over the YSZ:Yb0.25Tm0.5Ho0.03 single crystal in ultraviolet and visible light emissions. [ABSTRACT FROM AUTHOR]