Search

2:17 SmCo magnets with a quinary composition of Sm(Co,Cu,Fe,Zr)$_{7+{\delta}}$ are industrially relevant hard magnets used in high temperature and corrosive environments. Their complex cellular/lamellar nanostructure, consisting of ordered 2:17 phase cells, 1:5 phase cell boundaries and Z-phase (Zr-rich) lamellae, is essential for their high coercivity. However, the system's complexity makes it challenging to determine the contribution of each element or microstructural feature to coercivity. To disentangle the microstructure-property relationships, we simplified the system to binary and ternary SmCo$_{7.7-x}$Zr$_x$ (with $x = 0$ and 0.1) magnets and conducted detailed micro- to atomic-scale analyses. Only Zr-containing magnets formed a cellular/lamellar nanostructure akin to industrial magnets, in Zr-rich regions with at least 1 at.% Zr, but without achieving high coercivity due to low elemental gradients in absence of Cu across cell boundaries. Data from Zr-poor areas of SmCo$_{7.6}$Zr$_{0.1}$ suggests that 2:17 phase twin boundaries facilitate cellular nanostructure formation by providing inhomogeneities for heterogeneous nucleation.

The primary focus of this work is the automating of morphology analysis for colloidal structures, achieved through the development of the ISANM information system. The ISANM system integrates various analysis methods and is designed prioritize usability, catering primarily to users rather than developers. This paper outlines the scope of the subject area, reviews selected methods for morphology analysis, and presents the scripts developed for implementing these methods in Python. The system core is implemented in C#, utilizing the .NET Framework and the MS SQL Server, and is developed within the Microsoft Visual Studio 2019 environment on Windows 10 using the client-server architecture. The system has been deployed on a VDS server using the Ubuntu 20.04 distribution. MS SQL Server is used as the database management system. The system can be accessed at https://isanm.space. An ORCID account is required for authorization. Geometric analysis of colloidal structures is significant in applications such as photonic crystals for optoelectronics and microelectronics, functional coatings in materials science, and biosensors for medical and environmental applications.

In-medium effective carriers with position-dependent mass in a multishell heterostructure are analytically studied. We obtain the exact spectrum of three-dimensional bound eigenstates and the scattering wave-functions for several von Roos ordering classes. Ascribing a continuously varying mass to the carriers in a multilayer type spherical system we use our solutions to compute optical properties such as the absorption coefficients and refraction indices of a nanometric heterostructure. We analyze in detail the case of a GaAs/Al-GaAs alloy and show how these results depend on the ordering class of the kinetic Hamiltonian., Comment: 20 pages, 16 figures, 63 references

Magnetic skyrmions emerge as promising quasi-particles for encoding information in nextgeneration spintronic devices. Their innate flexibility in shape is essential for the applications although they were often ideally treated as rigid particles. In this work, we investigated the voltagecontrolled uniform strain mediated dynamics of deformed skyrmions in heterostructures with a flower-shaped magnetic nanostructure, using micromagnetic simulations. The simulated results revealed the possible states of isolated skyrmion nucleated in the nanostructure, which can be mutually switched by applying suitable in-plane strain pulses. In addition, it was found that the skyrmion motions are driven by the emerging internal forces and strain force, which originate from the asymmetric deformation of skyrmion structures. Furthermore, an analytical model of deformed skyrmions was proposed to interpret the dependences of internal forces and strain force on the asymmetric deformation of skyrmion, with some formulae derived for these forces in a semi-analytical approach. Further calculations based on these formulae verified the forces appearing in the skyrmion motion, with the resulting forces showing consistence with the simulated data. This suggested that our semi-analytical model successfully captures the main physics responsible for the motion of deformed skyrmion in the nanostructure. Our work extends the understanding of the mechanics emerging in deformed skyrmion, and provides an effective approach for deterministic manipulation of deformed skyrmion motion via strain forces and internal forces, which may be instructive to design of skyrmion-based spintronic devices.

Around 17,000 micromagnetic simulations were performed with a wide variation of geometric and magnetic parameters of different cellular nanostructures in the samarium-cobalt-based 1:7-type (SmCo-1:7) magnets. A forward prediction neural network (NN) model is trained to unveil the influence of these parameters on the coercivity of materials, along with the sensitivity analysis. Results indicate the important role of the 1:5-phase in enhancing coercivity. Moreover, an inverse design NN model is obtained to suggest the nanostructure for a queried coercivity.

Optomagnonics provides a promising method of a Joule-loss-free spin control that can be performed at ultrafast timescale. However, the cornerstone of optomagnonics is impossibility to focus the light tighter than a diffraction limit. This constrains minimal size of the optically switched magnetic bits and minimal wavelengths of the optically excited spin waves in optomagnonic devices thus preventing its further progress. Here we propose and experimentally demonstrate a novel method of the selective optical excitation of the short exchange spin waves by using a specially designed magnetophotonic grating. This method is based on the creation of the sign-changing profile of the inverse Faraday effect (IFE) induced in a magnetic film due to excitation of the optical guided TE-mode by a femtosecond laser pulse. The spatial period of the IFE profile is subdiffractive which allows to launch narrow band short spin waves whose wavelengths are around 300 nm as was experimentally demonstrated and potentially can be made down to ~ 100 nm. This opens new horizons for optomagnetic applications that are wide ranging, from logical elements to data processing devices.

Flexoelectricity refers to a linear coupling between the electric polarization and the strain gradient, such as bending or asymmetric compression. This effect is enhanced in nano-scale structures, where grain boundaries or dislocation cores induce the strain gradient. In this study, we theoretically investigate the flexoelectric polarization induced by misfit dislocations in a thin film. A nano-scale dislocation structure is modeled in a periodic SrTiO$_3$ supercell, and then the structure is optimized by using neural-network-potential and first-principles approaches. We point out that a pyramidal TiO$_5$ coordination forms near the dislocation cores, which in turn dominantly causes the sizable flexoelectric polarization., Comment: 5 pages, 4 figures, submitted for publication

One of the most intriguing properties of magnonic systems is their reconfigurability, where an external magnetic field alters the static magnetic configuration to influence magnetization dynamics. In this paper, we present an alternative approach to tunable magnonic systems. We studied theoretically and numerically a magnonic crystal induced within a uniform magnetic layer by a periodic magnetic field pattern created by the sequence of superconducting strips. We showed that the spin-wave spectrum can be tuned by the inhomogeneous stray field of the superconductor in response to a small uniform external magnetic field. Additionally, we demonstrated that modifying the width of superconducting strips and separation between them leads to the changes in the internal field which are unprecedented in conventional magnonic structures. The paper presents the results of semi-analytical calculations for realistic structures, which are verified by finite-element method computations.

The advancement of liquid phase electron beam induced deposition has enabled an effective direct-write approach for functional nanostructure synthesis with the possibility of three-dimensional control of morphology. For formation of a metallic solid phase, the process employs ambient temperature, beam-guided, electrochemical reduction of precursor cations resulting in rapid formation of structures, but with challenges for retention of resolution achievable via slower electron beam approaches. The possibility of spatial control of redox pathways via the use of water-ammonia solvents has opened new avenues for improved nanostructure resolution without sacrificing the growth rate. We find that ammonia concentration locally modulates reaction kinetics, altering the balance between reducing and oxidizing species, leading to distinct deposition outcomes. The key effect is an 'electrochemical lensing', achieved at an optimum ammonia concentration, in which a tightly confined and highly reducing environment is created locally to enable high resolution, rapid beam-directed nanostructure growth. We demonstrate this unique approach to high resolution synthesis through a combination of analysis and experiment.

Next-generation nano and quantum devices have increasingly complex 3D structure. As the dimensions of these devices shrink to the nanoscale, their performance is often governed by interface quality or precise chemical or dopant composition. Here we present the first phase-sensitive extreme ultraviolet imaging reflectometer. It combines the excellent phase stability of coherent high-harmonic sources, the unique chemical- and phase-sensitivity of extreme ultraviolet reflectometry, and state-of-the-art ptychography imaging algorithms. This tabletop microscope can non-destructively probe surface topography, layer thicknesses, and interface quality, as well as dopant concentrations and profiles. High-fidelity imaging was achieved by implementing variable-angle ptychographic imaging, by using total variation regularization to mitigate noise and artifacts in the reconstructed image, and by using a high-brightness, high-harmonic source with excellent intensity and wavefront stability. We validate our measurements through multiscale, multimodal imaging to show that this technique has unique advantages compared with other techniques based on electron and scanning-probe microscopies., Comment: 47 pages, 16 figures (4 in main text, 12 supplement) 2 tables

State-of-the-art computational methods combined with common idealized structural models provide an incomplete understanding of experiments on real nanostructures, since manufacturing introduces unavoidable deviations from the design. We propose to close this knowledge gap by using the real structure of a manufactured crystal as input in computations to obtain a realistic comparison with observations on the same nanostructure. We demonstrate this approach on the structure of a real silicon inverse woodpile photonic bandgap crystal, obtained by previous synchrotron X-ray imaging. A 2D part of the dataset is selected and processed into a computational mesh suitable for a Discontinuous Galerkin Finite Element Method (DGFEM) to compute optical transmission spectra that are compared to those of a utopian crystal, i.e., a hypothetical model crystal with the same filling fraction where all pores are identical and circular. The nanopore shapes in the real crystal differ in a complex way from utopian pores, leading to a complex transmission spectrum with significant frequency speckle in and beyond the gap. The utopian model provides only a limited understanding of the spectrum: while it accurately predicts low frequency finite-size fringes and the lower band edge, the upper band edge is off, it completely misses the presence of speckle, the domination of speckle above the gap, and possible Anderson localized states in the gap. Moreover, unlike experiments where only external probes are available, numerical methods allow to study all fields everywhere. While the pore shapes hardly affect the fields at low frequency, major differences occur at high frequency such as localized fields deep inside the real crystal. In summary, using only external measurements and utopian models may give an erroneous picture of the fields and the LDOS inside a real crystal, which is remedied by our new approach., Comment: 26 pages, 10 figures, including 1 supplement; published version

A bimetallic Au-Pd catalyst supported on ceriazirconia with Au:Pd molar ratio 0.8 has been synthesized using a simultaneous deposition-precipitation method and oxidized at 250, 450, and 700 $^\circ$C in order to modify its particle size, nanostructure, and composition. Combined Xray energy dispersive spectroscopy and Xray photoelectron spectroscopy analysis clearly evidence that the bimetallic Au-Pd catalyst oxidized at 250 $^\circ$C is made up of a mixture of monometallic Au and Pd and bimetallic Au-Pd nanoparticles with Au:Pd ratios varying over a wide range. Increasing oxidation temperature leads to a stronger interaction between Au and Pd. Meanwhile, a slight increase of particle size and a narrowing of the Au:Pd ratio in the bimetallic nanoparticles take place. Compared with titania and activated carbon supports, the resistance against sintering at high temperatures of Au-Pd metal particles supported on ceriazirconia is proven to be higher. A synergistic effect has been observed for selective oxidation of benzyl alcohol on these catalysts. The catalytic activity decreases only slightly after oxidation at 450 $^\circ$C. However, oxidation at 700 $^\circ$C results in much lower catalytic activity. Migration of Pd onto Au particles during oxidation of benzyl alcohol enhances the catalytic activity of a physical mixture of monometallic Au and Pd supported on ceriazirconia catalysts. This fact, jointly with an analysis of the intrinsic activity, reveals the influence of the actual nature of Au-Pd interactions in the bimetallic particles, which points to higher activity of Au@Pd or Au@Pd@Pd nanostructures on ceria-zirconia support., Comment: 12 pages, 8 figures

Some of the synthesis methods and physical properties of iron-oxide based magnetic nanoparticles such as Fe3-xO4 and CoxFe3-xO4 are reviewed because of their interest in health, environmental applications, and ultra-high-density magnetic recording. Unlike high crystalline quality nanoparticles larger than a few nanometers that show bulk-like magnetic and electronic properties, nanostructures with increasing structural defects yield a progressive worsening of their general performance due to frozen magnetic disorder and local breaking of their crystalline symmetry. Thus, it is shown that single-crystal, monophasic nanoparticles do not exhibit significant surface or finite-size effects, such as spin canting, reduced saturation magnetization, high closure magnetic fields, hysteresis-loop shift or dead magnetic layer features which are mostly associated with crystallographic defective systems. Besides, the key role of the nanoparticle coating, surface anisotropy, and inter-particle interactions are discussed. Finally, the results of some single particle techniques -- magnetic force microscopy, X-ray photoemission electron microscopy, and electron magnetic chiral dichroism -- that allow studying individual nanoparticles down to sub-nanometer resolution with element, valence and magnetic selectivity, are presented. All in all, the intimate, fundamental correlation of the nanostructure (crystalline, chemical, magnetic) to the physical properties of the nanoparticles is ascertained.

We develop a microscopic calculation scheme for the excitation spectrum of a single-electron atom localized near a dielectric nanostructure. The atom originally has an arbitrary degenerate structure of its Zeeman sublevels on its closed optical transition and we follow how the excitation spectrum would be modified by its radiative coupling with a mesoscopicaly small dielectric sample of arbitrary shape. The dielectric medium is modeled by a dense ensemble of $V$-type atoms having the same dielectric permittivity near the transition frequency of the reference atom. Our numerical simulations predict strong coupling for some specific configurations and then suggest promising options for quantum interface and quantum information processing at the level of single photons and atoms. In particular, the strong resonance interaction between atom(s) and light, propagating through a photonic crystal waveguide, justifies as realistic the scenario of a signal light coupling with a small atomic array consisting of a few atoms. As a potential implication, the directional one-dimensional resonance scattering, expected in such systems, could provide a quantum bus by entangling distant atoms integrated into a quantum register.

Eddy currents in a superconductor shield the magnetic field in its interior and are responsible for the formation of a magnetic stray field outside of the superconducting structure. The stray field can be controlled by the external magnetic field and affect the magnetization dynamics in the magnetic system placed in its range. In the case of a hybrid system consisting of a superconducting strip placed over a magnetic layer, we predict theoretically the confinement of spin waves in the well of the static stray field. The number of bound states and their frequencies can be controlled by an external magnetic field. We have presented the results of semi-analytical calculations complemented by numerical modeling., Comment: 12 pages, 5 figures

Functional materials such as magnetic, thermoelectric, and battery materials have been revolutionized through nanostructure engineering. However, spin caloritronics, an advancing field based on spintronics and thermoelectrics with fundamental physics studies, has focused only on uniform materials without complex microstructures. Here, we show how nanostructure engineering enables transforming simple magnetic alloys into spin-caloritronic materials displaying significantly large transverse thermoelectric conversion properties. The anomalous Nernst effect (ANE), a promising transverse thermoelectric phenomenon for energy harvesting and heat sensing, has been challenging to utilize due to the scarcity of materials with large anomalous Nernst coefficients. We demonstrate a remarkable improvement in the anomalous Nernst coefficients in flexible Fe-based amorphous materials through nanostructural engineering, without altering their composition. This surpasses all reported amorphous alloys and is comparable to single crystals showing large ANE. The enhancement is attributed to Cu nano-clustering, facilitating efficient transverse thermoelectric conversion. This discovery advances the materials science of spin caloritronics, opening new avenues for designing high-performance transverse thermoelectric devices for practical applications., Comment: 25 pages, 5 figures, 9 supplemental figures

Controlled creation of stable chiral spin textures is required to use them as an energy-efficient information carrier in spintronics. Here we have studied the stable creation of isolated chiral spin texture (skyrmion and antiskyrmion) and its pair through the magnetization reversal of a rectangular nanostructure using spin-polarized currents. An isolated spin texture is created through a negative current pulse. Dynamics of the stable spin texture are explored under external magnetic fields, and the resonant frequencies are calculated. A stable skyrmion pair is created using an asymmetric current pulse, and their interaction is studied using the Thiele equation. The stability of isolated or paired spin texture depends on the DMI strength, spin-polarized current density, and pulse duration. In addition, the stability of the skyrmion pair depends on their initial separation, and a threshold for the separation between skyrmions of 78 nm is observed., Comment: 29 pages, 11 figures, 2 extra figures

To describe the charge-polarization coupling in the nanostructure formed by a thin Hf$_x$Zr$_{1-x}$O$_2$ film with a single-layer graphene as a top electrode, we develop the "effective" Landau-Ginzburg-Devonshire model. This approach is based on the parametrization of the Landau expansion coefficients for the polar (FE) and antipolar (AFE) orderings in thin Hf$_x$Zr$_{1-x}$O$_2$ films from a limited number of polarization-field curves and hysteresis loops. The Landau expansion coefficients are nonlinearly dependent on the film thickness h and Zr/[Hf+Zr] ratio x, in contrast to h-independent and linearly x-dependent expansion coefficients of a classical Landau energy. We explain the dependence of the Landau expansion coefficients by the strong nonmonotonic dependence of the polar properties on the Hf$_x$Zr$_{1-x}$O$_2$ film thickness, grain size and surface energy. The proposed Landau free energy with five "effective" expansion coefficients, which are interpolation functions of x and h, describes the continuous transformation of polarization dependences on applied electric field and hysteresis loop shapes induced by the changes of x and h in the range 0 < x < 1 and 5 nm < h < 35 nm. Using the effective free energy, we demonstrated that the polarization of Hf$_x$Zr$_{1-x}$O$_2$ films influences strongly on the graphene conductivity, and the full correlation between the distribution of polarization and charge carriers in graphene is revealed. In accordance with our modeling, the polarization of the (5 - 25) nm thick Hf$_x$Zr$_{1-x}$O$_2$ films, which are in the ferroelectric-like or antiferroelectric-like states for the chemical compositions 0.35 < x < 0.95, determine the concentration of carriers in graphene and can control its field dependence. The result can be promising for creation of next generation Si-compatible nonvolatile memories and graphene-ferroelectric FETs., Comment: 38 pages including 8 figures and 1 Appendix with 2 figures

We present Al2O3-ZnAl2O4-ZnO nanostructure, which could be a prominent candidate for optoelectronics, mechanical and sensing applications. While ZnO and ZnAl2O4 composites are mostly synthesized by sol-gel technique, we propose a solid-vapor growth mechanism. To produce Al2O3-ZnAl2O4-ZnO nanostructure, we conduct ZnO:C powder heating resulting in ZnO nanowires (NWs) growth on sapphire substrate and ZnAl2O4 spinel layer at the interface. The nanostructure was examined with Scanning Electron Microscopy (SEM) method. Focused Ion Beam (FIB) technique enabled us to prepare a lamella for Transmission Electron Microscopy (TEM) imaging. TEM examination revealed high crystallographic quality of both spinel and NW structure. Epitaxial relationships of Al2O3-ZnAl2O4 and ZnAl2O4-ZnO are given., Comment: Conference: 13th Polish-Japanese Joint Seminar on Micro and Nano Analysis

This work reports a nanostructure resonant tunnelling diode-photodetector (RTD-PD) device and demonstrates its operation as a controllable, optically-triggered excitable spike generator. The top contact layer of the device is designed with a nanopillar structure 500 nm in diameter) to restrain the injection current, yielding therefore lower energy operation for spike generation. We demonstrate experimentally the deterministic optical triggering of controllable and repeatable neuron-like spike patterns in the nanostructure RTD-PDs. Moreover, we show the device's ability to deliver spiking responses when biased in both regions adjacent to the negative differential conductance (NDC) region, the so-called 'peak' and 'valley' points of the current-voltage ($I$-$V$) characteristic. This work also demonstrates experimentally key neuron-like dynamical features in the nanostructure RTD-PD, such as a well-defined threshold (in input optical intensity) for spike firing, as well as the presence of spike firing refractory time. The optoelectronic and chip-scale character of the proposed system together with the deterministic, repeatable and well controllable nature of the optically-elicited spiking responses render this nanostructure RTD-PD element as a highly promising solution for high-speed, energy-efficient optoelectronic artificial spiking neurons for novel light-enabled neuromorphic computing hardware., Comment: 11 pages, 6 figures

The effect of non-Boltzmann energy distributions on the pressure, impingement rate, and heat flux of a monoatomic gas in contact with a solid surface is investigated via theory and simulation. First, microcanonical formulations of the pressure, impingement rate, and heat flux are derived from first principles and integrated with prototypical energy distributions. Second, atomistic molecular dynamics simulations of an iron nanowire in a low-pressure argon atmosphere are used to test the non-Boltzmann heat flux theory. While pressure is found to be unaffected by the energy distribution of the gas, the impingement rate increases by up to 8.5% in the non-Boltzmann case. Most intriguing, non-Boltzmann energy distributions can lead to a negative heat flux, meaning that heat flows from the cold solid to the hot gas. This non-Boltzmann heat flux effect is validated via the molecular dynamics simulations and the solid is found to be 46% colder than the gas in case of an hypothetical equilibrium for the upper limiting non-Boltzmann energy distributions. The present fundamental findings provide novel insights into the properties of non-Boltzmann gases and improve the understanding of non-equilibrium dynamics.

Perovskite solar cells (PSC) have become a growing research interest due to their flexibility, attractive properties, and low production cost. However, the thin-film structure of PSC often results in a not fully absorbed incident light by the active layer, which is crucial to determine PSC efficiency. Thus, the fabrication of an active layer with unique nanostructures is often used to enhance light absorption and general PSC efficiency. Using the theoretical simulation based-on Finite-Difference Time-Domain (FDTD) technique, this work demonstrates the successful improvement of light absorption by embedding corrugated void-like structure and perovskite thickness modification. The investigation of a corrugated void-type anti-reflection layer effect on light absorption is done by modifying the radius (r) and lattice constant (a) to obtain the optimum geometry. In addition, the MAPbI3 perovskite layer thickness is also adjusted to examine the optimum light absorption within the visible length to nearinfrared. The theoretical calculations show that the optimum r=692 nmand a=776 nm. Meanwhile, the optimum absorber layer thickness is 750 nm. Compared to flat PSC, our proposed PSC absorbed more light, especially in the near-infrared region. Our result shows demonstrates the successful enhancement of light absorption by embedding corrugated void-like structure and modifying the perovskite thickness using a theoretical simulation based on theFDTD technique.

We demonstrate a technique that allows highly surface sensitive imaging of nanostructures on planar surfaces over large areas, providing a new avenue for research in materials science, especially for \textit{in situ} applications. The capabilities of hard X-ray grazing incidence ptychography combine aspects from imaging, reflectometry and grazing incidence small angle scattering in providing large field-of-view images with high resolution transverse to the beam, horizontally and along the surface normal. Thus, it yields data with resolutions approaching electron microscopy, in two dimensions, but over much larger areas and with a poorer resolution in the third spatial dimension, along the beam propagation direction. Similar to grazing incidence small angle X-ray scattering, this technique facilitates the characterization of nanostructures across statistically significant surface areas or volumes within potentially feasible time frames for \textit{in situ} experiments, while also providing spatial information., Comment: 8 pages, 6 figures

Rough diamond anvils (rough-DA) are introduced to intensify all occurring processes during an in-situ study of heterogeneous compression of strongly pre-deformed Zr in diamond anvil cell (DAC). Crystallite size and dislocation density of Zr are getting pressure-, plastic strain tensor- and strain-path-independent during {\alpha}-{\omega} phase transformation (PT) and depend solely on the volume fraction of {\omega}-Zr. Rough-DA produce a steady nanostructure in {\alpha}-Zr with lower crystallite size and larger dislocation density than smooth-DA, leading to a two-time reduction in a minimum pressure for {\alpha}-{\omega} PT to a record value 0.67 GPa. The kinetics of strain-induced PT unexpectedly depends on time., Comment: arXiv admin note: substantial text overlap with arXiv:2208.08022

We theoretically show how structural modifications and controlling quantum coherency can enhance linear and nonlinear thermoelectric performance in graphene nanostructure heat engines. Although graphene has emerged as a promising material for a nanoscale heat engine due to its high coherency and tunable electronic properties, its large lattice thermal transport often limits its thermal efficiency. Using the density-functional tight-binding method, we demonstrate that one can suppress lattice thermal transport degrading the thermal efficiency by deliberately manipulating the junction's bending angle at low temperatures. We further argue that applying an optimal local gate voltage unleashes its great potential in achieving excellent efficiency and reasonably high output power that persist in the fully nonlinear regime., Comment: 9 pages, 11 figures

Artificial nanostructures, fabricated by placing building blocks such as atoms or molecules in well-defined positions, are a powerful platform in which quantum effects can be studied and exploited on the atomic scale. Here, we report a strategy to significantly reduce the electron-electron coupling between a large planar aromatic molecule and the underlying metallic substrate. To this end, we use the manipulation capabilities of a scanning tunneling microscope (STM) and lift the molecule into a metastable upright geometry on a pedestal of two metal atoms. Measurements at millikelvin temperatures and magnetic fields reveal that the bottom-up assembled standing metal-molecule nanostructure has an $S = \frac{1}{2}$ spin which is screened by the substrate electrons, resulting in a Kondo temperature of only $291 \pm 13$ mK. We extract the Land\'e $g$-factor of the molecule and the exchange coupling $J\rho$ to the substrate by modeling the differential conductance spectra using a third-order perturbation theory in the weak coupling and high-field regimes. Furthermore, we show that the interaction between the STM tip and the molecule can tune the exchange coupling to the substrate, which suggests that the bond between the standing metal-molecule nanostructure and the surface is mechanically soft.

The current research work encompasses design modelling and fabrication of vertically aligned nanowire metal oxide semiconductor based voltage tunable quantum dot devices for optoelectronic applications. A novel device scheme is proposed for developing such VTQDs by combining the effects of nanowire geometry dependent structural confinement in transverse directions and the voltage assisted surface quantization in longitudinal direction. The formation of VTQDs near oxide/semiconductor interface at room temperature is predicted by developing a self consistent quantum electrostatic simultaneous solver. The photogeneration phenomenon and carrier transport in nanowire MOS based VTQD devices is analytically modelled by adopting non equilibrium Greens formalism based on second quantization field operators for incident photons and generated photocarriers. Engineering the combined effects of structural and electrical quantization has enabled a route for developing wavelength selective direct colour sensors with high spectral resolution. The developed NEGF based analytical model is further extended to obtain photocurrent which can be utilized for harvesting solar energy. A design window is also proposed for obtaining the desired values of solar cell performance parameters with the optimized device parameters such as, the nanowire diameter and oxide thickness. Finally, a patterned array of such nanowire MOS based VTQD devices is fabricated by employing electron beam lithography. The step like behaviour in capacitance voltage characteristics of such devices measured in situ within the FESEM chamber confirms the formation of VTQDs at room temperature. Such patterned nanowire MOS based VTQD devices can be utilized for the advanced photosensing and solar energy harvesting applications., Comment: PhD thesis

Severe plastic deformations under high pressure are used to produce nanostructured materials but were studied ex-situ. We introduce rough diamond anvils to reach maximum friction equal to yield strength in shear and perform the first in-situ study of the evolution of the pressure-dependent yield strength and nanostructural parameters for severely pre-deformed Zr. {\omega}-Zr behaves like perfectly plastic, isotropic, and strain-path-independent. This is related to reaching steady values of the crystallite size and dislocation density, which are pressure-, strain- and strain-path-independent. However, steady states for {\alpha}-Zr obtained with smooth and rough anvils are different, which causes major challenge in plasticity theory., Comment: arXiv admin note: substantial text overlap with arXiv:2208.08022

How many times you need to change your method description because you were "accused" of plagiarism from text you already published? I will use this preprint to add all the methods I currently used in running the simulations for my research works. Then, I will cite it as needed.

Hybrid metal-dielectric structures, which combine the advantages of both metal and dielectric materials, support high-confined but low-loss magnetic and electric resonances under deliberate arrangements. However, their potential for enhancing magnetic emission has not been explored. Here, we study the simultaneous magnetic and electric Purcell enhancement supported by a hybrid structure consisting of a dielectric nanoring and a silver nanorod Such a structure enables low Ohmic loss and highly-confined field under the mode hybridization of magnetic resonances on nanoring and electric resonances on nanorod in the optical communication band. So, the 60-fold magnetic Purcell enhancement and 45-fold electric Purcell enhancement can be achieved simultaneously with $>95\%$ of the radiation transmitted to far field. The position of emitter has a several-ten-nanometer tolerance for sufficiently large Purcell enhancement, which brings convenience to experimental fabrications. Moreover, an array formed by this hybrid nanostructure can further enhance the magnetic Purcell factors. The findings provide a possibility to selectively excite the magnetic and electric emission in integrated photon circuits. It may also facilitate brighter magnetic emission sources and light-emitting metasurfaces in a simpler arrangement., Comment: 10 pages, 6 figures, submitted to Chin. Opt. Lett

Many modern spintronic technologies, such as spin valves, spin Hall applications, and spintronic THz emitters, are based on electrons crossing buried internal interfaces within metallic nanostructures. However, the complex current pathways within such nanostructures are difficult to disentangle using conventional experimental methods. Here, we measure the conductivity of a technologically relevant Ru/Co bilayer nanostructure in a contact-free fashion using THz time-domain spectroscopy. By applying an effective resistor network to the data, we resolve the complex current pathways within the nanostructure and determine the degree of electronic transparency of the internal interface between the Ru and Co nanolayers.

Hybrid plasmonic devices involve a nanostructured metal supporting localized surface plasmons to amplify light-matter interaction, and a non-plasmonic material to functionalize charge excitations. Application-relevant epitaxial heterostructures, however, give rise to ballistic ultrafast dynamics that challenge the conventional semiclassical understanding of unidirectional nanometal-to-substrate energy transfer. We study epitaxial Au nanoislands on WSe$_2$ with time- and angle-resolved photoemission spectroscopy and femtosecond electron diffraction: this combination of techniques resolves material, energy and momentum of charge-carriers and phonons excited in the heterostructure. We observe a strong non-linear plasmon-exciton interaction that transfers the energy of sub-bandgap photons very efficiently to the semiconductor, leaving the metal cold until non-radiative exciton recombination heats the nanoparticles on hundreds of femtoseconds timescales. Our results resolve a multi-directional energy exchange on timescales shorter than the electronic thermalization of the nanometal. Electron-phonon coupling and diffusive charge-transfer determine the subsequent energy flow. This complex dynamics opens perspectives for optoelectronic and photocatalytic applications, while providing a constraining experimental testbed for state-of-the-art modelling.

Neodymium nickelate, NdNiO3 attracts attraction due to the simultaneous occurrence of several phase transitions around the same temperature. The electronic properties of NdNiO3 are extremely complex as structural distortion, electron correlation, charge ordering, and orbital overlapping play significant roles in the transitions. We report the effects of electron and hole injection via doping a single 3d metal, V, in the NdNiO3 nanostructures to understand the variations in the electronic properties without any structural distortion. A reversible resistivity modulation more than five orders of magnitude via hole doping and complete suppression of metal to insulator transition via electron doping is observed along with the switching of major charge carriers. The modulation of electronic properties without any structural distortion and external strain opens up new directions to consider the NdNi1_xVxO3 nanostructures applicable as emerging electronic devices.

Over the last three decades, plasmonics using metallic nanostructures has become central to nanophotonics research. Recently, its targets have been extended to nonlinear optical phenomena. In a nonlinear regime, quantum mechanical effects, as exemplified by electron spill-out on the surface of nanostructures, significantly influence the optical response. Quantum hydrodynamic theory (QHT) is a promising basis for the analysis of nonlinear optical responses involving such quantum mechanical effects. Herein, QHT was applied to calculate the third-order optical nonlinearity of a spherical metallic nanostructure. The results demonstrate how electron spill-out strongly affects plasmon resonance and third-order optical nonlinearity., Comment: 29 pages, 6 figures

The quantitative characterization of the degree of randomness and aggregation of surface micro and nanostructures is critical to evaluate their effects on targeted functionalities. To this end, the methods of Point Pattern Analysis (PPA), largely used in ecology and medical imaging, seem to provide a powerful toolset. However, the application of these techniques requires the extraction of the point pattern of nanostructures from their microscope images. In this work, we address the issue of the impact that Scanning Electron Microscope (SEM) image processing may have on the fundamental metric of PPA, i.e. the Nearest Neighbour Index (NNI). Using as examples two typical SEM images of polymer micro- and nanostructures taken from secondary and backscattered electrons, we report the effects of the a) noise filtering and b) binarization threshold on the value of NNI as well as the impact of the image finite size effects. Based on these results, we draw conclusions for the safe choice of SEM settings to provide accurate measurement of nanostructure randomness through NNI estimation.

Polyalanine molecules (PA) with an {\alpha}-helix conformation gathered recently a lot of interest as the propagation of electrons through the chiral backbone structure comes along with spin polarization of the transmitted electrons. By means of scanning tunneling microscopy and spectroscopy at ambient conditions, PA molecules adsorbed on surfaces of epitaxial magnetic Al2O3/Pt/Au/Co/Au nanostructures with perpendicular anisotropy were studied. Thereby, a correlation between the PA molecules ordering at the surface with the electron tunneling across this hybrid system as a function of the substrate magnetization orientation as well as the coverage density and helicity of the was observed. The highest spin polarization values, P, were found for well-ordered self-assembled monolayers and with a defined chemical coupling of the molecules to the magnetic substrate surface, showing that the current induced spin selectivity is a cooperative effect. Thereby, P deduced from the electron transmission along unoccupied molecular orbitals of the helical molecules is larger as compared to values derived from the occupied molecular orbitals. Apparently, the larger orbital overlap is resulting in a higher electron mobility yielding a higher P value. By switching the magnetization direction of the Co-layer, it was demonstrated that the non-spin-polarized STM can be used to study chiral molecules with a sub-molecular resolution, to detect properties of buried magnetic layers and to detect the spin polarization of the molecules from the change of the magnetoresistance of such hybrid structures., Comment: 22 pages, 5 figures

Optical spectrometers are widely used scientific equipment with many applications involving material characterization, chemical analysis, disease diagnostics, surveillance, etc. Emerging applications in biomedical and communication fields have boosted the research in the miniaturization of spectrometers. Recently, reconstruction-based spectrometers have gained popularity for their compact size, easy maneuverability, and versatile utilities. These devices exploit the superior computational capabilities of recent computers to reconstruct hyperspectral images using detectors with distinct responsivity to different wavelengths. In this paper, we propose a CMOS compatible reconstruction-based on-chip spectrometer pixels capable of spectrally resolving the visible spectrum with 1 nm spectral resolution maintaining high accuracy (>95 %) and low footprint (8 um x 8 um), all without the use of any additional filters. A single spectrometer pixel is formed by an array of silicon photodiodes, each having a distinct absorption spectrum due to their integrated nanostructures, this allows us to computationally reconstruct the hyperspectral image. To achieve distinct responsivity, we utilize random photon-trapping nanostructures per photodiode with different dimensions and shapes that modify the coupling of light at different wavelengths. This also reduces the spectrometer pixel footprint (comparable to conventional camera pixels), thus improving spatial resolution. Moreover, deep trench isolation (DTI) reduces the crosstalk between adjacent photodiodes. This miniaturized spectrometer can be utilized for real-time in-situ biomedical applications such as Fluorescence Lifetime Imaging Microscopy (FLIM), pulse oximetry, disease diagnostics, and surgical guidance., Comment: 8 pages, 6 figures, submitted to SPIE Photonics West (BiOS) conference

Photothermoelectric materials have important applications in many fields. Here, we joined a silver nanostructure film (AgNSF) and a carbon nanotube film (CNTF) by van der Waals force to form a AgNSF/CNTF heterojunction, which shows excellent photothermal and photoelectric conversion properties. The local temperature difference and the output photovoltage increase rapidly when the heterojunction is irradiated by lasers with wavelengths ranging from ultraviolet to terahertz. The maximum of the local temperature difference reaches 205.9 K, which is significantly higher than that of other photothermoelectric materials reported in literatures. The photothermal and photoelectric responsivity depend on the wavelength of lasers, which are 175-601 K/W and 9.35-40.4 mV/W, respectively. We demonstrate that light absorption of the carbon nanotube is enhanced by local surface plasmons, and the output photovoltage is dominated by Seebeck effect. The AgNSF/CNTF heterostructure can be used as high-efficiency sensitive photothermal materials or as ultra-wideband fast-response photoelectric material., Comment: 11 figures

Carbon fiber and graphene-based nanostructures such as carbon nanotubes (CNTs) and defective structures have extraordinary potential as strong and lightweight materials. A longstanding bottleneck has been lack of understanding and implementation of atomic-scale engineering to harness the theoretical limits of modulus and tensile strength, of which only a fraction is routinely reached today. Here we demonstrate accurate and fast predictions of mechanical properties for CNTs and arbitrary 3D graphitic assemblies based on a training set of over 1000 stress-strain curves from cutting-edge reactive MD simulation and machine learning (ML). Several ML methods are compared and show that our newly proposed hierarchically structured graph neural networks with spatial information (HS-GNNs) achieve predictions in modulus and strength for any 3D nanostructure with only 5-10% error across a wide range of possible values. The reliability is sufficient for practical applications and a great improvement over off-the shelf ML methods with up to 50% deviation, as well as over earlier models for specific chemistry with 20% deviation. The algorithms allow more than 10 times faster mechanical property predictions than traditional molecular dynamics simulations, the identification of the role of defects and random 3D morphology, and high-throughput screening of 3D structures for enhanced mechanical properties. The algorithms can be scaled to morphologies up to 100 nm in size, expanded for chemically similar compounds, and trained to predict a broader range of properties., Comment: 26 pages, 5 figures, 1 table

The synthesis of metal-organic frameworks (MOFs) in a monolithic morphology is a promising way to achieve the transition of this class of materials from academia to industrial applications. The sol-gel process has been widely employed to produce MOF monoliths. It is relatively cheap and simple compared to other techniques (e.g., mechanical densification) and moreover it allows to produce "pure" monoliths, i.e., without the need of using binders or templates that could affect the functional properties of the MOF. Understanding the mechanical properties of these monoliths is crucial for their transit to practical applications. We studied the mechanical behavior of two zeolitic imidazolate frameworks (ZIF-8 and ZIF-71) by means of instrumented nanoindentation and atomic force microscopy (AFM). Tip Force Microscopy (TFM), an extension of AFM, was used to reveal the surface nanostructure of the monoliths. We employed finite-element (FE) simulations alongside the experiments, to establish a suitable constitutive model and determine an improved estimate of the yield stress of ZIF monoliths. NanoFTIR was subsequently used to pinpoint local structural alteration of the framework in the contact area. The combination of TFM, FE simulations, and nanoFTIR enabled us to identify the mechanical deformation mechanisms in monolithic ZIF materials: grain boundaries sliding is dominating at low stresses, then breakage of chemical bonds and a partial failure of the framework occurs, eventually leading to a densification of porous framework at the contact zone. Finally, we measured the fracture toughness using a cube corner indenter to study the resistance of monoliths against cracking failure., Comment: 22 pages, 7 figures, 2 tables

This paper concerns the investigation of the critical (HC) and the saturation (HS) magnetic fields behavior of the studied system as a function of different physical parameters. The Monte Carlo method has been used to study the magnetic properties of a ferrimagnetic behavior of a double fullerene X60 core/shell like-nanostructure, where the symbol X can be assigned to any magnetic atom. Based on the Ising model, we focus our study on a system formed by a double sphere core/shell. The two spheres are containing the spins: $\sigma=\pm 1/2$ in the core are surrounded by the spin $S=\pm 1, 0$ in the shell. Many types of magnetization curves have been found, depending on the competitions among the exchange couplings, the crystal fields and the temperature.

We theoretically model the formation of quantum dots(QDs) and quantum dot molecules(QDMs) in silicon germanium heteroepitaxy by explicitly incorporating the role of noise in a continuum theory for surface evolution in molecular beam epitaxy. Using the connection between flux and noise, we explain how changing flux can lead to a transition from QD to QDM formation, as seen in experiments. In these systems we show a dual role of noise in nanostructure growth; one where it promotes formation of QDMs via pit nucleation, and another where it curtails QDM formation due to stochastic effects.

Structural DNA nanotechnology has advanced to the extent that extremely complex structures can be designed. Much of this advancement has been due to the development of automated DNA design and simulation tools. Typically, the tools (e.g. NUPAK, cadnano, OxDNA) are created for a specific task. Ideally, there would be an environment that can integrate all such DNA tools, also with non-DNA tools - for example for modelling electromagnetic field along a zero-mode waveguide made of gold nanoparticles organized on a DNA breadboard. Such an environment would streamline design in DNA nanotechnology and enable applying DNA nanotechnology principles to construct high performance materials and devices from non-DNA components. Here we present small a programmatic tool that is a step towards building such an environment for designing arbitrary nanostructures. In particular we showcase how small has been used to create an integrated computational materials engineering (ICME) framework for DNA nanotechnology, allowing the hierarchical design, simulation and visualization of arbitrary DNA nanostructures. Furthermore we demonstrate the design and modeling of the mode profiles and band structure of hybrid DNA-nanoparticle materials through the integration of small with Maxwell solvers.

Microspectrometer features remarkable portability and integration, and is prospected to provide quick detection tools to daily life and revolutionary techniques to researchers. For the extremely finite footprint, microspectrometer can hardly work to analyze the polarization feature by placing polarizer in the optical path like conventional spectrometers. Here, we demonstrate a novel 2D wavelength-polarization dispersive microspectroscope based on carbon nanocoil with plasmonic Au nanopariticles (Au/CNC) as a dispersive component. Explored by the microspectrum and Fourier-space microscopy, a unique 2D dispersive characteristic of the Au/CNC is revealed. Along the axis of the coil, Au/CNC disperses light as wavelength to bands of different diffraction orders like a grating. Wavelength of the incident light can be obtained from the position of the signal lines in a quite large visible-near-infrared wavelength range with an acceptable resolution. In the direction perpendicular to the axis of the coil, incident light is dispersed as polarization with bright and dark areas. We can distinguish left- and right-circularly-polarized light, and also obtain the polarization orientation of linearly-polarized light. Based on this effect, a wonderful 2D wavelength-polarization microspectrometer can be built. It not only fulfills the wavelength analysis with a tiny dispersive component, but also simultaneously knows the polarization feature of the incident light in one shot. Moreover, this powerful tool can further evolve new revolutionary techniques via integrated with other systems., Comment: 30 pages including supporting information

We demonstrate spatial mapping of the local and nano-scale structure of thin film objects using spatially resolved PDF analysis of synchrotron x-ray diffraction data. This is demonstrated in a lab-on-chip combinatorial array of sample spots containing catalytically interesting nanoparticles deposited from liquid precursors using an ink-jet liquid handling system. We present a software implementation of the whole protocol including an approach for automated data acquisition and analyis using the atomic pair distribution function (PDF) method. The protocol software can handle semi-automated data reduction, normalization and modelling, with user-defined recipes generating a comprehensive collection of metadata and analysis results. By slicing the collection using included functions it was possible to build images of the 2D object containing using different quantities for contrast, allowing us to determine the spatial map relating to different aspects of the local structure on the array., Comment: 6 pages, 6 figures

Quantum hydrodynamic theory (QHT) can describe some of the characteristic features of quantum electron dynamics that appear in metallic nanostructures, such as spatial nonlocality, electron spill-out, and quantum tunneling. Furthermore, numerical simulations based on QHT are more efficient than fully quantum mechanical approaches, as exemplified by time-dependent density functional theory using a jellium model. However, QHT involves kinetic energy functionals, the practical implementation of which typically induces significant numerical instabilities, particularly in nonlinear optical phenomena. To mitigate this problem, we develop a numerical solution to QHT that is quite stable, even in a nonlinear regime. The key to our approach is to rewrite the dynamical equation of QHT using the effective Schr\"odinger equation. We apply the new method to the linear and nonlinear responses of a metallic nanoparticle and compare the results with fully quantum mechanical calculations. The results demonstrate the numerical stability of our method, as well as the reliability and limitations of QHT., Comment: 36 pages, 4 figures

The circular dichroism (ICD) induced from interaction of chiral molecules with achiral plasmonic metal nanostructures has improved sensitivity of molecular chirality detection. Although experimental results have presented several orders magnitude of ICD enhancement, but the cause of ICD induction has not arise from previous studies. In this paper, a theory presented for explain mechanism of ICD induction from near field interaction of chiral molecule with achiral nanostructure. By introducing dipole approaching of chiral molecule and a near field approximation of molecule-nanostructure interaction, we derived an analytical formula for ICD. This theory explains mechanism of ICD is that the dipole radiation of chiral molecules breaks the enantiomorphic relationship of the electric field strengths in the nanostructure. Furthermore, the derived formula exhibits ICD proportional to molecules chirality parameter and number density, and it exponentially increases with the inverse cube of distance between molecule and nanostructure. Most importantly, the formula shows that ICD is proportional to strengths of electric field in nanostructure and magnetic field in molecular region. To verify the analytical results, we studied the ICD properties of graphene nanohole metasurface (GNM) and chiral molecule composed system. Numerical results were found consistent with analytical results. Our investigation results are helpful for understanding mechanism of ICD induction, pushing the limit of ICD enhancement and realizing supersensitive detection of molecular chirality., Comment: The total pages of the manuscript are 29 pages, the previous 16 pages are main text, next 13 pages are supporting information

In this paper, we consider numerical simulations of the nonlocal optical response of metallic nanostructure arrays inside a dielectric host, which is of particular interest to the nanoplasmonics community due to many unusual properties and potential applications. Mathematically, it is described by Maxwell's equations with discontinuous coefficients coupled with a set of Helmholtz-type equations defined only on the domains of metallic nanostructures. To solve this challenging problem, we develop an efficient multiscale method consisting of three steps. First, we extend the system into the domain occupied by the dielectric medium in a novel way and result in a coupled system with rapidly oscillating coefficients. A rigorous analysis of the error between the solutions of the original system and the extended system is given. Second, we derive the homogenized system and define the multiscale approximate solution for the extended system by using the multiscale asymptotic method. Third, to fix the inaccuracy of the multiscale asymptotic method inside the metallic nanostructures, we solve the original system in each metallic nanostructure separately with boundary conditions given by the multiscale approximate solution. A fast algorithm based on the $LU$ decomposition is proposed for solving the resulting linear systems. By applying the multiscale method, we obtain the results that are in good agreement with those obtained by solving the original system directly at a much lower computational cost. Numerical examples are provided to validate the efficiency and accuracy of the proposed method.

We investigate the nonlinear optical response of a four-level double-V-type quantum system interacting with a pair of weak probe fields while located near a two-dimensional array of metal-coated dielectric nanospheres. Such a quantum system contains a V-type subsystem interacting with surface plasmons, and another V-type subsystem interacting with the free-space vacuum. A distinctive feature of the proposed setup is its sensitivity to the relative phase of the applied fields when placed near the plasmonic nanostructure. We demonstrate that due to the presence of the plasmonic nanostructure, the third-order (Kerr-type) susceptibility for one of the laser fields can be significantly modified while another probe field is acting. Moreover, the Kerr nonlinearity of the system can be controlled and even enhanced by varying the distance of the quantum system from the plasmonic nanostructure.We also show that the Kerr nonlinearity of such a system can be controlled by adjusting the relative phase of the applied fields. The results obtained may find potential applications in on-chip nanoscale photonic devices. We also study the light-matter interaction in the case where one probe field carries an optical vortex, and another probe field has no vortex. We demonstrate that due to the phase sensitivity of the closed-loop double V-type quantum system, the linear and nonlinear susceptibility of the nonvortex probe beam depends on the azimuthal angle and orbital angular momentum (OAM) of the vortex probe beam. This feature is missing in open four-level double V-type quantum system interacting with free-space vacuum, as no quantum interference occurs in this case. We use the azimuthal dependence of optical susceptibility of the quantum system to determine the regions of spatially-structured transmittance.