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The pyrite phase of sodium superoxide, NaO 2 , is studied using equilibrium molecular dynamics simulations and lattice dynamics calculations to understand the impacts of static disorder and dynamic disorder on its thermal conductivity. Three structural regimes are observed based on the rotational dynamics and orientations of O 2 − ions. At low temperatures, where the O 2 − ions librate and the system is fully ordered, thermal conductivity exhibits a crystal-like temperature dependence, decreasing with increasing temperature. As temperature increases, the static disorder regime emerges, where the O 2 − ions transition between different orientations on a time scale larger than the librational period. In this regime, the thermal conductivity continues to decrease and then becomes temperature independent. At higher temperatures, where the O 2 − ions freely rotate, the system is dynamically disordered and the thermal conductivity is temperature independent, as in an amorphous solid. Using instantaneous normal mode analysis and Allen–Feldman theory, 80% of the thermal conductivity in the dynamic disorder regime is attributed to diffusons, vibrational modes that are non-propagating and non-localized. When increasing the lattice constant at a constant temperature, transitions from librations to static disorder to dynamic disorder are also observed, with the thermal conductivity decreasing monotonically. The presented methodology can be applied to other crystals with rotational degrees of freedom, offering strategies for the design of thermal conductivity switches that are responsive to external stimuli. [ABSTRACT FROM AUTHOR]

The pyrite phase of sodium superoxide, NaO 2 , is studied using equilibrium molecular dynamics simulations and lattice dynamics calculations to understand the impacts of static disorder and dynamic disorder on its thermal conductivity. Three structural regimes are observed based on the rotational dynamics and orientations of O 2 − ions. At low temperatures, where the O 2 − ions librate and the system is fully ordered, thermal conductivity exhibits a crystal-like temperature dependence, decreasing with increasing temperature. As temperature increases, the static disorder regime emerges, where the O 2 − ions transition between different orientations on a time scale larger than the librational period. In this regime, the thermal conductivity continues to decrease and then becomes temperature independent. At higher temperatures, where the O 2 − ions freely rotate, the system is dynamically disordered and the thermal conductivity is temperature independent, as in an amorphous solid. Using instantaneous normal mode analysis and Allen–Feldman theory, 80% of the thermal conductivity in the dynamic disorder regime is attributed to diffusons, vibrational modes that are non-propagating and non-localized. When increasing the lattice constant at a constant temperature, transitions from librations to static disorder to dynamic disorder are also observed, with the thermal conductivity decreasing monotonically. The presented methodology can be applied to other crystals with rotational degrees of freedom, offering strategies for the design of thermal conductivity switches that are responsive to external stimuli. [ABSTRACT FROM AUTHOR]

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

Halide perovskite nanocrystals are at the forefront of materials research due to their remarkable optoelectronic properties and versatile applications. While their lattice structure and optical properties have been extensively investigated for the structure–property correlation, their lattice dynamics, the physical link between the lattice structure and optoelectronic properties, has been much less visited. We report the evolution of structural dynamics of a series of cesium lead halide perovskite nanocrystals whose size and morphology are systematically varied by synthesis temperature. Low-frequency Raman spectroscopy uncovers the nanocrystals' structural dynamics, including a relaxational spectral continuum from ligand librations and a phonon spectrum evolving with nanocrystal size. As the size of nanocrystals increases, their phonon spectrum becomes more intense, and their spectral weights redistribute with new first- and second-order modes being activated. The linewidth of the observed phonon modes generally broadens as the nanocrystal grows larger, an interesting deviation from the established phonon confinement model. We suggest that strong confinement and truncation of the lattice and ligands anchoring on the surface might lead to pinning of the lattice dynamics at nanoscale. These findings offer new insights into the bulk–nano-transition in halide perovskite soft semiconductors. [ABSTRACT FROM AUTHOR]

The Ising model, initially proposed about 100 years ago to explain ferromagnetism and phase transitions, has become a central pillar of statistical physics and a powerful tool for diverse applications in other fields including environmental studies. In this paper, we introduce continuous spin values between −1 and +1 to a two-dimensional Ising model and utilize the generalized Ising lattice to simulate the dynamics of sea ice/water transition for a large area of 1500 km by 1500 km in the Arctic region. The simulation process follows the Metropolis-Hastings algorithm and incorporates an innovative factor to account for the inertia of spin value changes. Using the sea ice concentration data collected by the National Snow and Ice Data Center, our results exhibit striking similarity between the simulated and the observed ice melting and freezing dynamics, and two numerical measures from the simulation—the ice coverage percentage and the ice extent—match closely with the data statistics. Moreover, the model's best-fit parameters demonstrate the substantial impact of the external forces, which can be further enriched and linked to the environmental factors in other climate change research. [ABSTRACT FROM AUTHOR]

The glassy state of zeolitic imidazolate frameworks (ZIFs) has shown great potential for energy-related applications, including solid electrolytes. However, their thermal conductivity (κ), an essential parameter influencing thermal dissipation, remains largely unexplored. In this work, using a combination of experiments, atomistic simulations, and lattice dynamics calculations, we investigate κ and the underlying heat conduction mechanism in ZIF glasses with varying ratios of imidazolate (Im) to benzimidazolate (bIm) linkers. The substitution of bIm for Im tunes the node–linker couplings but exhibits only a minor impact on the average diffusivity of low-frequency lattice modes. On the other hand, the linker substitution induces significant volume expansion, which, in turn, suppresses the contributions from lattice vibrations to κ, leading to decreased total heat conduction. Furthermore, spatial localization of internal high-frequency linker vibrations is promoted upon substitution, reducing their mode diffusivities. This is ascribed to structural deformations of the bIm units in the glasses. Our work unveils the detailed influences of linker substitution on the dual heat conduction characteristics of ZIF glasses and guides the κ regulation of related hybrid materials in practical applications. [ABSTRACT FROM AUTHOR]

Thermal transport in wurtzite aluminum nitride (w-AlN) significantly affects the performance and reliability of corresponding electronic devices, particularly when lattice strains inevitably impact the thermal properties of w-AlN in practical applications. To accurately model the thermal properties of w-AlN with high efficiency, we develop a machine learning interatomic potential based on the atomic cluster expansion (ACE) framework. The predictive power of the ACE potential against density functional theory (DFT) is demonstrated across a broad range of properties of w-AlN, including ground-state lattice parameters, specific heat capacity, coefficients of thermal expansion, bulk modulus, and harmonic phonon dispersions. Validation of lattice thermal conductivity is further carried out by comparing the ACE-predicted values to the DFT calculations and experiments, exhibiting the overall capability of our ACE potential in sufficiently describing anharmonic phonon interactions. As a practical application, we perform a lattice dynamics analysis using the potential to unravel the effects of biaxial strains on thermal conductivity and phonon properties of w-AlN, which is identified as a significant tuning factor for near-junction thermal design of w-AlN-based electronics. [ABSTRACT FROM AUTHOR]

The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insights have long been hindered due to the lack of an accurate first-principles description of the lattice dynamics of cuprates. Recently, using the r2SCAN meta-generalized gradient approximation (meta-GGA) functional, we have been able to achieve accurate phonon spectra of an insulating cuprate YBa2Cu3O6 and discover significant magnetoelastic coupling in experimentally interesting Cu–O bond stretching optical modes [Ning et al., Phys. Rev. B 107, 045126 (2023)]. We extend this work by comparing Perdew–Burke–Ernzerhof and r2SCAN performances with corrections from the on-site Hubbard U and the D4 van der Waals (vdW) methods, aiming at further understanding on both the materials science side and the density functional side. We demonstrate the importance of vdW and self-interaction corrections for accurate first-principles YBa2Cu3O6 lattice dynamics. Since r2SCAN by itself partially accounts for these effects, the good performance of r2SCAN is now more fully explained. In addition, the performances of the Tao–Mo series of meta-GGAs, which are constructed in a different way from the strongly constrained and appropriately normed (SCAN) meta-GGA and its revised version r2SCAN, are also compared and discussed. [ABSTRACT FROM AUTHOR]

The enigmatic mechanism underlying unconventional high-temperature superconductivity, especially the role of lattice dynamics, has remained a subject of debate. Theoretical insights have long been hindered due to the lack of an accurate first-principles description of the lattice dynamics of cuprates. Recently, using the r2SCAN meta-generalized gradient approximation (meta-GGA) functional, we have been able to achieve accurate phonon spectra of an insulating cuprate YBa2Cu3O6 and discover significant magnetoelastic coupling in experimentally interesting Cu–O bond stretching optical modes [Ning et al., Phys. Rev. B 107, 045126 (2023)]. We extend this work by comparing Perdew–Burke–Ernzerhof and r2SCAN performances with corrections from the on-site Hubbard U and the D4 van der Waals (vdW) methods, aiming at further understanding on both the materials science side and the density functional side. We demonstrate the importance of vdW and self-interaction corrections for accurate first-principles YBa2Cu3O6 lattice dynamics. Since r2SCAN by itself partially accounts for these effects, the good performance of r2SCAN is now more fully explained. In addition, the performances of the Tao–Mo series of meta-GGAs, which are constructed in a different way from the strongly constrained and appropriately normed (SCAN) meta-GGA and its revised version r2SCAN, are also compared and discussed. [ABSTRACT FROM AUTHOR]

The dynamical properties of nuclei, carried by the concept of phonon quasiparticles , are central to the field of condensed matter. While the harmonic approximation can reproduce a number of properties observed in real crystals, the inclusion of anharmonicity in lattice dynamics is essential to accurately predict properties such as heat transport or thermal expansion. For highly anharmonic systems, non-perturbative approaches are needed, which result in renormalized theories of lattice dynamics. In this article, we apply the Mori–Zwanzig projector formalism to derive an exact generalized Langevin equation describing the quantum dynamics of nuclei in a crystal. By projecting this equation on quasiparticles in reciprocal space, and with results from linear response theory, we obtain a formulation of vibrational spectra that fully accounts for the anharmonicity. Using a mode-coupling approach, we construct a systematic perturbative expansion in which each new order is built to minimize the following ones. With a truncation to the lowest order, we show how to obtain a set of self-consistent equations that can describe the lineshapes of quasiparticles. The only inputs needed for the resulting set of equations are the static Kubo correlation functions, which can be computed using (fully quantum) path-integral molecular dynamics or approximated with (classical or ab initio) molecular dynamics. We illustrate the theory with an application on fcc 4He, an archetypal quantum crystal with very strong anharmonicity. [ABSTRACT FROM AUTHOR]

Lattice dynamics (LD) enables the calculation of mode-resolved transmittance of phonons passing through an interface, which is essential for understanding and controlling the thermal boundary conductance (TBC). However, the original LD method may yield unphysical transmittance over 100% due to the absence of the constraint of energy conservation. Here, we present a robust LD algorithm that utilizes linear algebra transformations and projection gradient descent iterations to ensure energy conservation. Our approach demonstrates consistency with the original LD method on the atomically smooth Si/Ge interface and exhibits robustness on rough Si/Ge interfaces. The evanescent modes and localized effects at the interface are revealed. In addition, bottom-up analysis of the phonon transmittance shows that the anisotropy in the azimuth angle can be ignored, while the dependency on the frequency and polar angle can be decoupled. The decoupled expression reproduces the TBC precisely. This work provides comprehensive insights into the mode-resolved phonon transmittance across interfaces and paves the way for further research into the mechanism of TBC and its relation to atomic structures. [ABSTRACT FROM AUTHOR]

The all-temperature magnon (ATM) theory [Datta and A. Panda, J. Phys. Condens. Matter 21, 336003 (2009)] has been used to analyze the temperature dependence of magnetization and internal energy components of a mono-domain ferromagnetic solid. One impact of the ATM formulation is that calculated critical exponents are in better agreement with experiments than their counterparts from mean-field and critical phenomenon theories. These exponents can vary from one ferromagnet to another of similar symmetry and dimensionality but differing in spin and can be field-dependent. The ATM finding is that exponent β depends on spin and increases as T approaches TC, whereas the exponent γ is weakly dependent on spin and the applied field but relies on crystal symmetry. The main thrust of the present work has been to derive the thermally averaged spin-center force constants in terms of the baseline related (solid) and exchange-cum-field mediated (magnetic) components and to formulate phonon frequencies and their modifications by magnon–phonon coupling. The derived expressions are suitable for correct quantum chemical evaluation. A detailed calculation on different spin configurations at varying geometries is still hardly possible and beyond the scope of the present work that emphasizes the correctness of formulas and has the significance of explaining properties. The phonon frequency shift due to lattice expansion is always negative. It is also clarified that frequency modification by the magnon–phonon interaction is negative for certain phonon branches near TC, and the ratio of frequency modification and phonon frequency is approximately proportional to the ratio of curvatures of involved energy surfaces. [ABSTRACT FROM AUTHOR]

Sr 2 V 2 O 7 (SVO) microwave dielectric ceramics were fabricated through a conventional solid-state synthesis method and sintered at 900–1000 °C for 10 h. The crystal structures and morphologies of the SVO samples were examined via X-ray diffraction and scanning electron microscopy. These analyses revealed that the SVO sample sintered at 950 °C exhibited high crystallinity and a triclinic crystal system. Through the lens of lattice dynamics, the phonon characteristics of the SVO samples were investigated via Raman spectroscopy and far-infrared spectroscopy to elucidate the dielectric response mechanics and microstructural origins of these responses. Raman spectra were classified into three sections corresponding to the vibration of Sr2+ ions, the V–O or V–O–V telescopic vibration, and the internal elongation of the tetrahedral structure composed of V–O, respectively. The inherent dielectric properties obtained from the far-infrared spectra were analyzed using a four-parameter semi-quantum model with the assistance of the Focus software. This analysis aligned with the measured property values. The relationships between the crystal structures and the dielectric properties were established using the Raman modes. Particularly, the SVO sample sintered at 950 °C exhibited excellent dielectric properties, characterized by a dielectric constant (ε r) of 9.49, a quality factor (Q × f) of 35,189 GHz, and a resonant frequency (f) of 12.48 GHz. [ABSTRACT FROM AUTHOR]

Ion-conducting polymers (Ionomers) are critical in catalyst layers (CLs) of proton exchange membrane (PEM) fuel cells and water/vapor-fed electrolyzers, serving essential roles in proton conduction, electronic insulation, and water absorption. This review summarized the physical, chemical and economic parameters of CL ionomers across various PEM modules, focusing on long- and short-side-chain perfluorosulfonic acid (PFSA) ionomers. It also outlines recent efforts in PEM air dehumidification. Characterization methods for ionomer morphology (e.g. rods, swollen clusters, networks) and mass transfer resistance (e.g. ionomer/gas interfacial, catalyst/ionomer interfacial and intra-ionomer) were summarized. Optimal ionomer distribution at electron-proton-gas interfaces is crucial, as proton transfer requiring a thick and connected distribution and gas transport requiring a thin and dispersed distribution. Adjusting ionomer equivalent weight and ratio to catalyst can enhance distribution. Besides, CL ionomer design should emphasize product escape for water electrolyzers and reactant diffusion for vapor ones. Integration of multidimensional and multifunctional techniques, such as visual characterizations of Transmission Electron Microscopy and Nanoscale X-ray computed tomography and numerical simulations of Molecular Dynamics and lattice Boltzmann methods, is recommended for accurate assessment of ionomer behavior. This comprehensive review provides insights into ionomers in CLs, highlighting characterization methods and manipulation strategies, offering guidance for next-generation PEM modules. [ABSTRACT FROM AUTHOR]

The ID28 beamline (ESRF) hosts the only inelastic x-ray scattering spectrometer in Europe and is devoted to the study of phonons. As part of a rich portfolio of user activities high-pressure research represents a vital segment of the beamline's research portfolio, constituting approximately 30% of allocated beamtime, with users benefiting from both the extreme brightness and tight focusing capabilities of the European synchrotron. Here we present the current status of lattice dynamics studies under (quasi)hydrostatic pressure which have become close-to-routine measurements, detail a selection of example studies and briefly discuss potential future advances. [ABSTRACT FROM AUTHOR]

Flow past bluff bodies like square cylinders is important in engineering applications, but flow patterns behind staggered cylinder arrangements remain poorly understood. Existing studies have focused on tandem or side-by-side configurations, while offset orientations have received less attention. The aim of this paper is to numerically investigate flow dynamics and force characteristics behind two offset square cylinders using the single relaxation time lattice Boltzmann method. The effects of changing both the Reynolds number (Re = 1-150) and gap spacing ratio (g* = 0.5-5) between the cylinders are analyzed. Instantaneous vorticity contours, time histories of drag and lift coefficients, power spectra of lift, and force statistics are used to characterize the flow. Different flow regimes have been identified in various ranges of Re and g* - including steady, chaotic, flip-flopping, single-bluff body, and fully developed flows. Larger spacings led to more regular vortex dynamics and force statistics. Smaller spacings promoted complex interactions and modulated forces. Offset cylinder orientation and spacing significantly influence flow features in staggered arrangements. The findings provide new modalities for controlling fluid dynamics past bluff bodies by tuning Re and gap parameters. [ABSTRACT FROM AUTHOR]

Due to the high structural flexibility and controllable thermal expansion, cubic double ReO3-type negative thermal expansion (NTE) fluorides provide a solution for solving the prominent phenomenon of thermal expansion mismatch between materials. However, the expensive raw materials and complex synthesis steps limit its practical application. In this work, we have designed a more advantageous method for the synthesis of NTE material CaZrF6, and it is expected to be generalized to the synthesis of other double ReO3-fluorides. Intriguingly, a new orthorhombic phase CaZrF6 has been synthesized via this method in a lower temperature. Unlike the strong isotropic NTE of the cubic phase CaZrF6, the orthorhombic phase shows the strong anisotropic positive thermal expansion (PTE). The combined analysis of temperature-dependent X-ray diffraction (XRD), Raman spectra, and first-principles calculations shows that the low frequency phonon vibration mode with negative Grüneisen parameter in cubic CaZrF6 are strongly correlated with the transverse thermal vibration of F atoms and dominates the NTE of the material. [ABSTRACT FROM AUTHOR]

Strain engineering, as a non‐chemical tuning knob, can enhance the performance of semiconductor devices. Here, an efficient manipulation of light emission is revealed in thin‐layered 2D perovskite strongly correlated to layer numbers of [PbI6]4− octahedron (n) and [C6H5(CH2)2NH3]2(CH3NH3)n‐1PbnI3n+1 (N) by applying uniaxial strains (ɛ) via bending the flexible substrate. As <n> increases from 1 to 3, an efficient light emission redshift (ɛ from −0.97% to 0.97%) is observed from bandgap shrinkage, and the shrinkage rate increases from 1.97 to 10.38 meV/%, which is attributed to the predominant uniaxial intralayer deformation due to the anisotropy of the [PbI6]4− octahedron lattice strain. Conversely, as <N> increases from 7 to 48 for n = 3, the deformation related to bandgap shrinkage rate is more prominent in small‐N flakes (<N> ≈ 7, 15.2 meV/%) but is easily offset in large‐N flakes (<N> ≈ 48, 7.7 meV/%). This anisotropic lattice deformation, meanwhile, inevitably modulates the carrier recombination dynamics of [C6H5(CH2)2NH3]2(CH3NH3)n‐1PbnI3n+1, which is essential for the development of highly efficient photoelectronic devices. [ABSTRACT FROM AUTHOR]

Exploring superconducting materials stands as a pivotal pursuit in condensed matter physics, particularly, the investigation of superconductivity in two-dimensional metal hydrides is of paramount importance due to its intriguing nature. Our study focuses on elucidating the metallic state of van der Waals layered TM-H (TM = Ti, Zr, Hf) compounds, a key factor in predicting their superconducting (SC) characteristics. Leveraging an evolutionary algorithm rooted in density functional theory, we predicted the structures of hydrides, including Ti 2 H 2 , Ti 2 H 4 , Zr 2 H 2 , Zr 2 H 4 , Zr 2 H 5 , Hf 2 H 2 , Hf 2 H 4 , Hf 2 H 5 , and determined their energetically stable structures. Along with exploring the potential for SC, we conducted a comprehensive examination of relevant electronic properties. A significant aspect addressed was the influence of anharmonic phonon properties in determining the stochastic self-consistent harmonic approximation. These findings underscore the pivotal role of anharmonicity in determining the SC of two-dimensional metal hydrides. [Display omitted] • A variety of atomic configurations of hydrogen are unveiled in the discovery of novel two-dimensional monolayers featuring transition metals. • Enhancing T c relies significantly on the impact of quantum fluctuations and anharmonic corrections. • The SSCHA method renormalizes an analytical expression for lattice dynamics, ensuring stabilization at finite temperatures. • Hf 2 H 5 exhibits superconductivity with a notable T c of 10.3 K. [ABSTRACT FROM AUTHOR]

Up to now, many works have been conducted to deal with the rational solutions for the autonomous discrete integrable systems, while there have been few works on the rational solutions to the nonautonomous discrete integrable systems. In this paper, we investigate two nonautonomous lattice Korteweg–de Vries type equations: nonautonomous lattice potential Korteweg–de Vries equation and nonautonomous lattice potential modified Korteweg–de Vries equation. By the bilinear method, we construct the rational solutions for the aforesaid equations. These solutions are presented in terms of the Casoratian. By setting special forms of the lattice parameters of the nonautonomous lattice potential Korteweg–de Vries equation, dynamical behaviors for the first two rational solutions of this equation are analyzed with graphical illustration. [ABSTRACT FROM AUTHOR]

This study presents the findings of a vibrational analysis of fayalite (Fe2SiO4) employing normal coordinate analysis rooted in a short-range force model. By employing this methodology, the Raman and IR wave numbers for Fe2SiO4 were thoroughly investigated. The lattice dynamical calculations integrated fifteen stretching and ten bending force constants within the framework of Wilson's GF matrix method. Notably, the outcomes reveal a strong concurrence between the optical vibrational modes computed at the zone center and the existing findings. Furthermore, a comprehensive analysis of mode assignment for the calculated Raman and infrared phonons has been conducted. The study culminates in a theoretical examination of the vibrational phonons, followed by an insightful analysis of potential energy distribution, underscoring the contribution of interatomic forces to the calculated Raman and infrared phonons. [ABSTRACT FROM AUTHOR]

Chromium tri-iodide (CrI3) is a prototypical ferromagnetic van der Waals insulator with its genuinely two-dimensional (2D) long-range magnetic order below 45 K demonstrated recently. The underlying magnetic anisotropy has not been completely understood while both the Dzyaloshinskii-Moriya (DM) interaction and the Kitaev − Γ type interaction have been considered as the relevant magnetic Hamiltonian. In addition, the relation between the crystal structure and the magnetic order needs to be further elucidated concerning their possible coupling in few-layer samples and in the topmost surface layers of bulk samples. Here, we investigate these issues via temperature- and magnetic field-dependent terahertz spectroscopy on bulk CrI3 single crystals, focusing on the dynamics of ferromagnetic resonances (FMRs) and optical phonons in the terahertz (THz) region from 4 to 120 cm−1 (from 0.5 to 15 meV). We narrow down the possible ranges of the interaction parameters such as the off-diagonal symmetric terms and the single-ion anisotropy. The accurate values of these parameters significantly constrain the magnitude of possible Kitaev − Γ exchange interaction and the topological magnon gap. Moreover, the structure-magnetism relationship was critically analyzed based on the temperature- and field-dependences of two E u in-plane optical phonon modes, which shows that the commonly believed structural phase diagram of CrI3, derived from surface-preferential data, has to be seriously modified. [ABSTRACT FROM AUTHOR]

We report a theoretical investigation of the ultrafast dynamics of electrons and phonons in strained monolayer WS2 following photoexcitation. We show that strain substantially modifies the phase space for electron-phonon scattering, unlocking relaxation pathways that are unavailable in the pristine monolayer. In particular, strain triggers a transition between distinct dynamical regimes of the non-equilibrium lattice dynamics characterized by the emission of chiral phonons under high strain and linearly-polarized phonons under low strain. For valley-polarized electronic excitations, this mechanism can be exploited to selectively activate the emission of chiral phonons – phonons carrying a net angular momentum. Our simulations are based on state-of-the-art ab-initio methods and focus exclusively on realistic excitation and strain conditions that have already been achieved in recent experimental studies. Overall, strain emerges as a powerful tool for controlling chiral phonons emission and relaxation pathways in multivalley quantum materials. [ABSTRACT FROM AUTHOR]

Quantum‐mechanical calculations based on the density functional theory (DFT) enable an effective characterization of a variety of properties of materials at the atomistic level, although at a high computational cost. Here, we fully exploit parallel computing to apply such methods to the study of lattice dynamics and mechanical response of the major oxide constituents of Portland cement clinker: C3S${\rm {C}}_3{\rm {S}}$, C2S${\rm {C}}_{2}{\rm {S}}$, C3A${\rm {C}}_{3}{\rm {A}}$, and C4AF${\rm {C}}_4{\rm {AF}}$. Raman spectra and the evolution of the elastic tensor (and associated mechanical properties) with pressure are predicted for all oxide systems. We devote much attention to the assessment of dynamical and mechanical stability of the many previously proposed polymorphic forms of the most abundant oxide: C3S${\rm {C}}_3{\rm {S}}$. Specifically, five different crystalline models of C3S${\rm {C}}_3{\rm {S}}$ are analyzed: only two turn out to be dynamically stable. The mechanical response of C3S${\rm {C}}_3{\rm {S}}$ is further analyzed as a function of temperature through a quasi‐harmonic description of its lattice dynamics. [ABSTRACT FROM AUTHOR]

Metallic microlattice (MML) materials enable novel material properties through geometry and topology, and through additive manufacturing (AM) there exists a viable and scalable method of producing the fine networks of struts and nodes which make up an architected lattice. However, AM methods often induce locally high cooling rates, which lead to residual strains and anisotropic microstructures which can limit how tunable and predictable the properties of a lattice will be across its volume. Residual strains can degrade mechanical properties or act as strain concentrators and contribute to the failure dynamics of a lattice under load. In the micron scale regime of lattices this means the microstructure is the point of failure minimization, and we show that the orientation of a strut between two edge cases within a lattice and its proximity to a heatsink will change the strain distribution and microstructure within a lattice strut depending on the manufacturing technology used. We show that changes in energy density and solidification conditions between two AM methods, laser and electron beam powder bed fusion (PBF-LB and PBF-EB) lead to different magnitudes of residual strain and anisotropy, with PBF-EB showing far lower levels of residual strain and greater consistency in both strain and microstructure invariant of strut orientation next to a heatsink. [ABSTRACT FROM AUTHOR]

Herein, lutecium silicate is used as a rock example to investigate its two high‐pressure phases (7.4 GPa: HP‐II and 25.3 GPa: HP‐III) and lattice dynamics by in situ high‐pressure Raman scattering up to 35.1 GPa. The evidence for a highly symmetrical insulator HP‐III phase is obtained. Importantly, the high‐pressure structure (metastable phases) after pressure quenching is also intercepted, indicating pressure‐induced permanent densification. These findings provide Raman evidence for pressure‐induced successive phase transitions of highly symmetric insulators intercepted in prototype Lu2SiO5 and physical insights to explain the self‐regulation of rare earth‐rich regions in facilitating highly effective global carbon cycling. [ABSTRACT FROM AUTHOR]

We investigate the dynamics of Landau–Zener (LZ) transitions in an anisotropic, dissipative three-level LZ model (3-LZM) using the numerically accurate multiple Davydov D2Ansatz in the framework of the time-dependent variational principle. It is demonstrated that a non-monotonic relationship exists between the Landau–Zener transition probability and the phonon coupling strength when the 3-LZM is driven by a linear external field. Under the influence of a periodic driving field, phonon coupling may induce peaks in contour plots of the transition probability when the magnitude of the system anisotropy matches the phonon frequency. The 3-LZM coupled to a super-Ohmic phonon bath and driven by a periodic external field exhibits periodic population dynamics in which the period and amplitude of the oscillations decrease with the bath coupling strength. [ABSTRACT FROM AUTHOR]

The vibrational density of states of glasses is considerably different from that of crystals. In particular, there exist spatially localized vibrational modes in glasses. The density of states of these non-phononic modes has been observed to follow g(ω) ∝ ω4, where ω is the frequency. However, in two-dimensional systems, the abundance of phonons makes it difficult to accurately determine this non-phononic density of states because they are strongly coupled to non-phononic modes and yield strong system-size and preparation-protocol dependencies. In this article, we utilize the random pinning method to suppress phonons and disentangle their coupling with non-phononic modes and successfully calculate their density of states as g(ω) ∝ ω4. We also study their localization properties and confirm that low-frequency non-phononic modes in pinned systems are truly localized without far-field contributions. We finally discuss the excess density of states over the Debye value that results from the hybridization of phonons and non-phononic modes. [ABSTRACT FROM AUTHOR]

This Tutorial provides a fundamental discussion on the lattice dynamics of physical systems introduced with disorder and, hence, the importance of Raman spectroscopy (RS) technique to probe these impacts. The article first discusses, analytically, the impact of disorder on the symmetry allowed phonon modes of the system by considering the finite probability of discrete-continuum interference in terms of electron–phonon interactions in the system, thereby briefly discussing the relevant experimental reports, followed by providing an ephemeral description on the loss of translational symmetry in the lattice environment under the strain field generated due to disorder and its consequence as relaxation of the q → = 0 selection rule in terms of RS; thus, correlating these discussions with the observation of the symmetry-forbidden disorder induced phonon modes. The same is also elaborated with the experimental reports on various systems of ABO3 and AO2 kinds, where A and B are cations that exhibit the occurrence of disorder induced phonon modes in the respective Raman spectra because of the disorder introduced into the host lattice, and which is emphasized to be not originating due to any structural phase transitions. [ABSTRACT FROM AUTHOR]

This paper concerns the invasion dynamics of the lattice pioneerclimax competition model with parameter regions in which the system is non-monotone. We estimate the spreading speeds and establish appropriate conditions under which the spreading speeds are linearly selected. Moreover, the existence of travelling waves is determined by constructing suitable upper and lower solutions. It shows that the spreading speed coincides with the minimum wave speed of travelling waves if the diffusion rate of the invasive species is larger or equal to that of the native species. Our results are new to estimate the spreading speed of non-monotone lattice pioneer-climax systems, and the techniques developed in this work can be used to study the invasion dynamics of the pioneer-climax system with interaction delays, which could extend the results in the literature. The analysis replies on the construction of auxiliary systems, upper and lower solutions, and the monotone dynamical system approach. [ABSTRACT FROM AUTHOR]

The use of metasurfaces to engineer the response of magnetic materials is of utmost importance in the field of magnon-spintronics. Here, we demonstrate a method to fabricate one- and two-dimensional magnonic crystals with arbitrary symmetry and use it to engineer the amplitude-frequency characteristic of magnetostatic surface spin waves excited in a magnetic material. The technique is based on the gentle microablation of the sample surface by focused femtosecond laser pulses. Tightly focused illumination allows using modest pulse energy while achieving micrometer precision. By raster scanning the incident laser spot on the sample surface, we control the shape and size of the building blocks constituting the unit cell of the crystal along with its symmetry and lattice parameter. Remarkable and controlled changes in the measured transmission characteristics reveal the strong and complex symmetry-dependent interaction of the spin waves with Bravais and non-Bravais lattices. The described single-step microfabrication method facilitates and speeds up the realization of integrated spintronics components and provides an efficient tool to explore complex magnetic dynamics in scattering lattices. [ABSTRACT FROM AUTHOR]

We argue that the spatial discretization of the strongly nonlinear Lefever–Lejeune partial differential equation defines a nonlinear lattice that is physically relevant in the context of the nonlinear physics of ecosystems, modelling the dynamics of vegetation densities in dry lands. We study the system in the lattice ℤ2$$ {\mathrm{\mathbb{Z}}}^2 $$, which is especially relevant because of its natural dimension for the emergence of pattern formation. Theoretical results identify parametric regimes for the system that distinguish between extinction and potential convergence to nontrivial states. Importantly, we analytically identify conditions for Turing instability, detecting thresholds on the discretization parameter for the manifestation of this mechanism. Numerical simulations reveal the sharpness of the analytical conditions for instability and illustrate the rich potential for pattern formation even in the strongly discrete regime, emphasizing the importance of the interplay between higher dimensionality and discreteness. [ABSTRACT FROM AUTHOR]

Lattice dynamics has been widely employed to study various properties of crystalline materials, by revealing the atomic vibration rules with phonon dispersion curves. Modulating lattice‐dynamics‐related factors is an emerging trend in the design of inorganic crystalline solid‐state electrolytes (ICSSEs) with promoted ionic conductivity. Nevertheless, due to complicated interplay of these enormous factors, fundamental understanding of lattice‐dynamics‐influenced ionic transport is still limited. In this review, all related factors are classified into lattice static and dynamic ones based on their variability in ionic transport process, facilitating a methodological evaluation of their individual and interrelated influences. The previous efforts are affirmed to design ICSSEs by constructing potential energy surfaces for ionic transport based on lattice static factors (e.g., ionic arrangement, time‐scale dependent ionic concentration, and lattice softening). As for lattice dynamic factors, the possibility to quantify ionic transport activation energy and to screen the type of migration ions by phonon frequency and amplitude, respectively is validated. Specifically, it is highlighted that the optimization of specific phonon mode and the coupling of both lattice static and dynamic factors are essential to achieve superior ionic transport in ICSSEs. Finally, challenges and opportunities are pointed out in this field, which can potentially guide the future development of ICSSEs. [ABSTRACT FROM AUTHOR]

The combination of PbHfO3 and PbSnO3 in perovskite solid solutions presents valuable opportunities to study the formation mechanisms of incommensurate phases. Crystals of PbHf1-xSnxO3 with 8% Sn were grown and measured using broadband dielectric spectroscopy to investigate the nature of relaxation and the effects of phase transitions. Our findings reveal significant alterations in the dielectric response of the PbHf0.92Sn0.08O3 solid solution, shedding light on the influence of Sn doping on lattice dynamics during the phase transition. [ABSTRACT FROM AUTHOR]

Topological semimetals represent a novel class of quantum materials displaying non‐trivial topological states that host Dirac/Weyl fermions. The intersection of Dirac/Weyl points gives rise to essential properties in a wide range of innovative transport phenomena, including extreme magnetoresistance, high mobilities, weak antilocalization, electron hydrodynamics, and various electro‐optical phenomena. In this study, the electronic, transport, phonon scattering, and interrelationships are explored in single crystals of the topological semimetal HfAs2. It reveals a weak antilocalization effect at low temperatures with high carrier density, which is attributed to perfectly compensated topological bulk and surface states. The angle‐resolved photoemission spectroscopy (ARPES) results show anisotropic Fermi surfaces and surface states indicative of the topological semimetal, further confirmed by first‐principle density functional theory (DFT) calculations. Moreover, the lattice dynamics in HfAs2 are investigated both with the Raman scattering and density functional theory. The phonon dispersion, density of states, lattice thermal conductivity, and the phonon lifetimes are computed to support the experimental findings. The softening of phonons, the broadening of Raman modes, and the reduction of phonon lifetimes with temperature suggest the enhancement of phonon anharmonicity in this new topological material, which is crucial for boosting the thermoelectric performance of topological semimetals. [ABSTRACT FROM AUTHOR]

The long-range periodic atomic arrangement or the lack thereof in solids typically dictates the magnitude and temperature dependence of their lattice thermal conductivity (κlat). Compared to crystalline materials, glasses exhibit a much-suppressed κlat across all temperatures as the phonon mean free path reaches parity with the interatomic distances therein. While the occurrence of such glass-like thermal transport in crystalline solids captivates the scientific community with its fundamental inquiry, it also holds the potential for profoundly impacting the field of thermoelectric energy conversion. Therefore, efficient manipulation of thermal transport and comprehension of the microscopic mechanisms dictating phonon scattering in crystalline solids are paramount. As quantized lattice vibrations (i.e., phonons) drive κlat, atomistic insights into the chemical bonding characteristics are crucial to have informed knowledge about their origins. Recently, it has been observed that within the highly symmetric 'averaged' crystal structures, often there are hidden locally asymmetric atomic motifs (within a few Å), which exert far-reaching influence on phonon transport. Phenomena such as local atomic off-centering, atomic rattling or tunneling, liquid-like atomic motion, site splitting, local ordering, etc., which arise within a few Å scales, are generally found to drastically disrupt the passage of heat carrying phonons. Despite their profound implication(s) for phonon dynamics, they are often overlooked by traditional crystallographic techniques. In this review, we provide a brief overview of the fundamental aspects of heat transport and explore the status quo of innately low thermally conductive crystalline solids, wherein the phonon dynamics is majorly governed by local structural phenomena. We also discuss advanced techniques capable of characterizing the crystal structure at the sub-atomic level. Subsequently, we delve into the emergent new ideas with examples linked to local crystal structure and lattice dynamics. While discussing the implications of the local structure for thermal conductivity, we provide the state-of-the-art examples of high-performance thermoelectric materials. Finally, we offer our viewpoint on the experimental and theoretical challenges, potential new paths, and the integration of novel strategies with material synthesis to achieve low κlat and realize high thermoelectric performance in crystalline solids via local structure designing. [ABSTRACT FROM AUTHOR]

Hybrid organic-inorganic lead halide perovskites (LHPs) have emerged as a highly significant class of materials due to their tunable and adaptable properties, which make them suitable for a wide range of applications. One of the strategies for tuning and optimizing LHP-based devices is the substitution of cations and/or anions in LHPs. The impact of Cs substitution at the A site on the structural, vibrational, and elastic properties of MAxCs1−xPbCl3-mixed single crystals was investigated using X-ray diffraction (XRD) and Raman and Brillouin light scattering techniques. The XRD results confirmed the successful synthesis of impurity-free single crystals, which exhibited a phase coexistence of dominant cubic and minor orthorhombic symmetries. Raman spectroscopy was used to analyze the vibrational modes associated with the PbCl6 octahedra and the A-site cation movements, thereby revealing the influence of cesium incorporation on the lattice dynamics. Brillouin spectroscopy was employed to investigate the changes in elastic properties resulting from the Cs substitution. The incorporation of Cs cations induced lattice distortions within the inorganic framework, disrupting the hydrogen bonding between the MA cations and PbCl6 octahedra, which in turn affected the elastic constants and the sound velocities. The substitution of the MA cations with smaller Cs cations resulted in a stiffer lattice structure, with the two elastic constants increasing up to a Cs content of 30%. The current findings facilitate a fundamental understanding of mixed lead chloride perovskite materials, providing valuable insights into their structural and vibrational properties. [ABSTRACT FROM AUTHOR]

Mechanical properties and structure–property relationship of the Ti–45Nb (mass%) alloy with potential applications in biomedicine were investigated using a multidisciplinary approach. Because the biomechanical compatibility of metallic implant materials can be significantly improved by microstructural refinement and laser surface modification (LSM), the present study concentrates on the investigation of the mechanical properties of the Ti–45Nb alloy subjected to extreme processing conditions to evaluate their impact on the alloy improved applicability in the bio-environment. The alloy was therefore subjected to high-pressure torsion (HPT) and LSM processing to obtain favorable alloy characteristics. Crystal structure prediction was conducted using data mining (DM) and evolutionary algorithms (EA). All the obtained potential structure candidates were submitted to the local optimizations at the level of density functional theory (DFT); subsequently, the phonon lattice dynamics and mechanical properties were systematically investigated. The alloy structure progression and mechanical characteristics were examined under the influence of extremely high temperatures induced during the LSM processing and the extreme pressure achieved during the HPT treatment. XRD characterization was performed using experimental and theoretical methods showing the presence of bcc β-Ti and orthorhombic Cmcm Ti4Nb phase. Mechanical properties such as Young's modulus, Vicker's hardness, and plasticity of the most relevant Ti4Nb modifications predicted after DM-EA-DFT were found to corroborate well with the experimental results of nanoindentation measurements. The present study reveals that the additional processing of the Ti–45Nb alloy under extreme conditions leads to significant improvement in the alloy's bio-mechanical compatibility. [ABSTRACT FROM AUTHOR]

Due to their amorphous‐like ultralow lattice thermal conductivity both below and above the superionic phase transition, crystalline Cu‐ and Ag‐based superionic argyrodites have garnered widespread attention as promising thermoelectric materials. However, despite their intriguing properties, quantifying their lattice thermal conductivities and a comprehensive understanding of the microscopic dynamics that drive these extraordinary properties are still lacking. Here, an integrated experimental and theoretical approach is adopted to reveal the presence of Cu‐dominated low‐energy optical phonons in the Cu‐based argyrodite Cu7PS6. These phonons yield strong acoustic‐optical phonon scattering through avoided crossing, enabling ultralow lattice thermal conductivity. The Unified Theory of thermal transport is employed to analyze heat conduction and successfully reproduce the experimental amorphous‐like ultralow lattice thermal conductivities, ranging from 0.43 to 0.58 W m−1 K−1, in the temperature range of 100–400 K. The study reveals that the amorphous‐like ultralow thermal conductivity of Cu7PS6 stems from a significantly dominant wave‐like conduction mechanism. Moreover, the simulations elucidate the wave‐like thermal transport mainly results from the contribution of Cu‐associated low‐energy overlapping optical phonons. This study highlights the crucial role of low‐energy and overlapping optical modes in facilitating amorphous‐like ultralow thermal transport, providing a thorough understanding of the underlying complex dynamics of argyrodites. [ABSTRACT FROM AUTHOR]

Due to their amorphous‐like ultralow lattice thermal conductivity both below and above the superionic phase transition, crystalline Cu‐ and Ag‐based superionic argyrodites have garnered widespread attention as promising thermoelectric materials. However, despite their intriguing properties, quantifying their lattice thermal conductivities and a comprehensive understanding of the microscopic dynamics that drive these extraordinary properties are still lacking. Here, an integrated experimental and theoretical approach is adopted to reveal the presence of Cu‐dominated low‐energy optical phonons in the Cu‐based argyrodite Cu7PS6. These phonons yield strong acoustic‐optical phonon scattering through avoided crossing, enabling ultralow lattice thermal conductivity. The Unified Theory of thermal transport is employed to analyze heat conduction and successfully reproduce the experimental amorphous‐like ultralow lattice thermal conductivities, ranging from 0.43 to 0.58 W m−1 K−1, in the temperature range of 100–400 K. The study reveals that the amorphous‐like ultralow thermal conductivity of Cu7PS6 stems from a significantly dominant wave‐like conduction mechanism. Moreover, the simulations elucidate the wave‐like thermal transport mainly results from the contribution of Cu‐associated low‐energy overlapping optical phonons. This study highlights the crucial role of low‐energy and overlapping optical modes in facilitating amorphous‐like ultralow thermal transport, providing a thorough understanding of the underlying complex dynamics of argyrodites. [ABSTRACT FROM AUTHOR]

Understanding the interplay between charge, nematic, and structural ordering tendencies in cuprate superconductors is critical to unraveling their complex phase diagram. Using pump-probe time-resolved resonant X-ray scattering on the (0 0 1) Bragg peak at the Cu L3 and O K resonances, we investigate nonequilibrium dynamics of Qa = Qb = 0 nematic order and its association with both charge density wave (CDW) order and lattice dynamics in La1.65Eu0.2Sr0.15CuO4. The orbital selectivity of the resonant X-ray scattering cross-section allows nematicity dynamics associated with the planar O 2p and Cu 3d states to be distinguished from the response of anisotropic lattice distortions. A direct time-domain comparison of CDW translational symmetry breaking and nematic rotational-symmetry breaking reveals that these broken symmetries remain closely linked in the photoexcited state, consistent with the stability of CDW topological defects in the investigated pump fluence regime. [ABSTRACT FROM AUTHOR]

As the second most abundant metal in the Earth's core, nickel plays an important role in determining the structure and temperature of the Earth's core. Yet, the melt line of Ni at pressures corresponding to the Earth's core has not been explored in the literature. Many previous experimental and simulation efforts have reported the melting point of Ni at pressures below 100 GPa, but there exist large discrepancies, most of which have persisted due to various experimental and simulation bottlenecks in handling extreme pressure and temperature conditions. We adopted the generalized embedded atom method, which overcomes the limitations of existing interatomic potentials, to probe phase stability and phase boundaries of Ni at pressures between 50 and 500 GPa. The potential was validated by comparing the cold curves, phonon dispersion curves, and enthalpies of fusion with ab initio density functional theory calculations. Our analysis shows that face centered cubic (FCC) is stable, and the hexagonal close packed (HCP) and body centered cubic (BCC) phases are metastable close to the melt line. Melting temperatures at different pressures were obtained from two-phase co-existence simulations and take the following functional form: T m = 1969.23 + 19.15 P − 0.012 P 2 . In contrast to iron, differences between the melting points of the stable and metastable phases of Ni are less than 250 K at 300 GPa, and the difference in melting points of the metastable BCC and HCP phases changes sign at 500 GPa, which implies that the phase transition mechanisms during solidification can be very complex. [ABSTRACT FROM AUTHOR]

Hybrid lead iodide perovskites are promising photovoltaic and light-emitting materials. Extant literature data on the key optoelectronic and luminescent properties of hybrid perovskites indicate that these properties are affected by electron–phonon coupling, the dynamics of the organic cations, and the degree of lattice distortion. We report temperature-dependent Raman studies of BA2MAPb2I7 and BA2MA2Pb3I10 (BA = butylammonium; MA = methylammonium), which undergo two structural phase transitions. Raman data obtained in broad temperature (360–80 K) and wavenumber (1800–10 cm−1) ranges show that ordering of BA+ cations triggers the higher temperature phase transition, whereas freezing of MA+ dynamics occurs below 200 K, leading to the onset of the low-temperature phase transition. This ordering is associated with significant deformation of the inorganic sublattice, as evidenced by changes observed in the lattice mode region. Our results show, therefore, that Raman spectroscopy is a very valuable tool for monitoring the separate dynamics of different organic cations in perovskites, comprising "perovskitizer" and interlayer cations. [ABSTRACT FROM AUTHOR]

One significant class of chemotherapeutic medicines with the ability to overcome drug resistance is metal‐based medications. The creation of novel therapeutic medications with distinct modes of action is required due to the rise in drug resistance, treatment failures, and the scarcity of available treatments. The amino acid isoleucine interacts with the arylidene (synthesized from isatin and 2,6‐diamino‐pyridine) forming the HL Schiff base ligand, which then interacts with some transition metal ions to form the metal complexes. Thermal analysis, spectroscopy (1H‐NMR, IR, mass, and ultraviolet–visible), solid reflectance, magnetic moment, molar conductivity, and elemental analyses were employed for examining the synthesized HL and resultant complexes. Mass spectra besides elemental analyses studies verified the formulae of the Schiff base ligand and metal complexes. All the complexes, except for the Fe(III) complex which is non‐electrolyte, exhibited electrolytic behavior as indicated by their molar conductivity values. The obtained complexes exhibited octahedral geometrical shapes, except for the complexes of Co(II), Ni(II), and Zn(II), which displayed tetrahedral geometry. Thermal analysis showed that the complexes consistently release organic ligands and anionic components following the initial loss of water molecules of hydration. The conducted X‐ray diffraction patterns elucidated their lattice dynamics and not only confirmed the purity of the samples, but also demonstrated that the ligand and complexes of Cr(III), Fe(III), Mn(II), Cu(II), Zn(II), and Cd(II) have a crystalline structure in addition to determination of average size of the crystallites. Scanning electron microscope (SEM) was investigated for Schiff base ligand and Co(II) complex. The complexes demonstrated superior efficacy than HL towards fungal and bacteria organisms against Aspergillus fumigatus and Candida albicans, Salmonella Sp., Bacillus subtilis, Staphylococcus aureus, and Escherichia coli. The MCF‐7 cancer cell was subjected to investigation by synthesized complexes and IC50 values ranged from 12 to 23.1 μg/ml. Molecular docking studies define and anticipate the inhibitory potential and binding mode of the generated ligand with the 1GS4, 2HQ6, 3DJD, and 5JPE receptors. [ABSTRACT FROM AUTHOR]

The unique geometric and thermal properties of carbon nanoparticles (NPs)—including nanotubes, graphene, and nanodiamonds—have led to their use as additives in many composite material systems. In this review, we investigate the mechanisms behind the altered thermal conductivity (κ) of thermoelectric (TE) and other thermal materials that have been composited with carbon NPs. We provide a comprehensive overview and analysis of the relevant theoretical and applied literature, including a detailed review of the available thermal conductivity data across five common classes of TE materials (Bi2Te3 variants, skutterudites, metal–oxide, SnSe, Cu2Se) in combination with carbon additives, including graphene, nanotubes, carbon black, carbon fiber, and C60. We argue that the effectiveness of carbon NPs in reducing κ in TE composites generally arises due to a combination of the presence of the carbon NP interfaces and significant changes in the microstructure of the host material due to compositing, such as suppressed grain growth and the introduction of pores, dislocations, and strain. Carbon NPs themselves are effective phonon scatterers in TE composites due to a significant mismatch between their high-frequency phonon distribution and the lower-frequency phonon distribution of the host material. While carbon NP doping has proven itself as an effective way to increase the performance of TE materials, there is still a significant amount of work to do to precisely understand the fundamental thermal transport mechanisms at play. Rigorous material characterization of nanocomposites and spectroscopic studies of the precise lattice dynamics will greatly aid the development of a fully quantitative, self-consistent model for the thermal conductivity of carbon nanocomposites. [ABSTRACT FROM AUTHOR]

In this work, we proposed a method to extract the distribution of the built-in field (Eb) from the switching dynamics of the TiN/HfZrO/TiN capacitor. The relationship between reversal polarization and the distribution of Eb is established based on the classic inhomogeneous field mechanism model. Both positive and negative write pulses with different amplitudes and durations are applied to obtain the distribution parameters of Eb. The distribution of Eb is fitted by a Gaussian-type distribution, and the mean value and standard deviation are about −0.02 MV/cm and 0.28 MV/cm, respectively. This work provides an effective approach to analyze Eb directly from the electrical measurement and helps optimize the device design from the polarization switching point of view. [ABSTRACT FROM AUTHOR]

Under investigation in this paper is the inverse scattering transform for a nonlinear lattice equation, which can be used to study the fluctuation of nonlinear optics and dynamics of anharmonic lattices. Symmetries, analyticities and asymptotic behaviors of eigenfunctions will be obtained in the direct scattering analysis to establish a suitable Riemann-Hilbert problem. The Riemann-Hilbert problem of the scattering data with simple poles will be constructed. In particular, by using the Laurent expansion and the generalized residue condition to solve the Riemann-Hilbert problem, the determinant representation of N-soliton solution for the equation will be presented. One-dark-soliton under non-vanishing boundary conditions will be displayed through some representative reflectionless potentials. [ABSTRACT FROM AUTHOR]

The conversion of heat into electricity using the thermoelectric effect is a crucial issue to tackle the ever-increasing global energy consumption. Cu 2 Se is one of the high-performance thermoelectric materials due to its liquid-like atomic structure, which minimizes the phonon-derived thermal conductivity. Nevertheless, the unambiguous atomic structure of the low-temperature phase, α -Cu 2 Se, remains controversial. By employing a combination of theoretical approaches including an evolutionary algorithm for structural searching, density functional theory, and lattice dynamics, the α -Cu 2 Se phase is proposed to crystalize in the dynamically stable triclinic Cu 2 Se structure (s.g. P1) which can be regarded as a monoclinic polymorph (s.g. P2 1 /c †) through slight distortion. The corresponding heat capacity (C V) and Debye temperature (Θ D) are 0.37 J/g K and 276 K, respectively, indicating low thermal conductivity in the material. The semiconducting P1 phase possesses an indirect gap of 1.0 eV. Additionally, based on the Boltzmann transportation theory, fundamental thermoelectric parameters around the transition temperature (300–500 K) are investigated. Beyond the semiconducting phase, a novel metallic phase identified as the triclinic P 1 ̄ phase is also discovered, exhibiting a two-dimensional (2D) crystal geometry. [ABSTRACT FROM AUTHOR]

Understanding the interplay between charge, nematic, and structural ordering tendencies in cuprate superconductors is critical to unraveling their complex phase diagram. Using pump-probe time-resolved resonant X-ray scattering on the (0 0 1) Bragg peak at the Cu L3 and O K resonances, we investigate nonequilibrium dynamics of Qa = Qb = 0 nematic order and its association with both charge density wave (CDW) order and lattice dynamics in La1.65Eu0.2Sr0.15CuO4. The orbital selectivity of the resonant X-ray scattering cross-section allows nematicity dynamics associated with the planar O 2p and Cu 3d states to be distinguished from the response of anisotropic lattice distortions. A direct time-domain comparison of CDW translational symmetry breaking and nematic rotational-symmetry breaking reveals that these broken symmetries remain closely linked in the photoexcited state, consistent with the stability of CDW topological defects in the investigated pump fluence regime. [ABSTRACT FROM AUTHOR]