Dynamic Dipolar Field of Spin Waves in Low-Dimensional Magnetic Systems: The Effects of Translational Symmetry Breaking

Magnon scatterings affect the performance of magnonic devices directly, and dynamic dipolar field (DDF) is crucial in the scattering potential. In this paper, a theoretical model of the DDF in low-dimensional magnetic systems is present, and simulations give the summation area to achieve good accuracy in the DDF calculation, though the dipolar field is a long-range interaction. Calculation in a finite-size thin film indicates that due to the breaking of translational symmetry, the DDF increases evidently in the borders and the corners. The DDF near the vertex of the thin film is several orders magnitude higher than that in the inside area, making the corners prominent in the magnon scatterings.

Generalized Optical Theorem and Point Sources

A simple derivation of the general form of the optical theorem (GOT) is given for the case of a conservative scatterer in a homogeneous lossless medium, suitable for describing point sources and an observation region close to the scatterer. The presentation is based on the use of the operator approach and scalar wave equation in the limit of vanishingly small absorption. This approach does not require asymptotic estimates of rapidly oscillating integrals, does not use the integration of fluxes, which leads to the loss of information about the energy conservation law, and allows a natural generalization to the case of polarized radiation, as well as more complex multi-part fields. Such GOT generalizes the results known in the mathematical literature for models to the case of any conservative (real) scattering potential and arbitrary sources.

The abTEM code: transmission electron microscopy from first principles

Simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret experimental data. Since nuclear cores dominate electron scattering, the scattering potential is typically described using the independent atom model, which completely neglects valence bonding and its effect on the transmitting electrons. As instrumentation has advanced, new measurements have revealed subtle details of the scattering potential that were previously not accessible to experiment. We have created an open-source simulation code designed to meet these demands by integrating the ability to calculate the potential via density functional theory (DFT) with a flexible modular software design. abTEM can simulate most standard imaging modes and incorporates the latest algorithmic developments. The development of new techniques requires a program that is accessible to domain experts without extensive programming experience. abTEM is written purely in Python and designed for easy modification and extension. The effective use of modern open-source libraries makes the performance of abTEM highly competitive with existing optimized codes on both CPUs and GPUs and allows us to leverage an extensive ecosystem of libraries, such as the Atomic Simulation Environment and the DFT code GPAW. abTEM is designed to work in an interactive Python notebook, creating a seamless and reproducible workflow from defining an atomic structure, calculating molecular dynamics (MD) and electrostatic potentials, to the analysis of results, all in a single, easy-to-read document. This article provides ongoing documentation of abTEM development. In this first version, we show use cases for hexagonal boron nitride, where valence bonding can be detected, a 4D-STEM simulation of molybdenum disulfide including ptychographic phase reconstruction, a comparison of MD and frozen phonon modeling for convergent-beam electron diffraction of a 2.6-million-atom silicon system, and a performance comparison of our fast implementation of the PRISM algorithm for a decahedral 20000-atom gold nanoparticle.

The abTEM code: transmission electron microscopy from first principles

Simulation of transmission electron microscopy (TEM) images or diffraction patterns is often required to interpret experimental data. Since nuclear cores dominate electron scattering, the scattering potential is typically described using the independent atom model, which completely neglects valence bonding and its effect on the transmitting electrons. As instrumentation has advanced, new measurements have revealed subtle details of the scattering potential that were previously not accessible to experiment. We have created an open-source simulation code designed to meet these demands by integrating the ability to calculate the potential via density functional theory (DFT) with a flexible modular software design. abTEM can simulate most standard imaging modes and incorporates the latest algorithmic developments. The development of new techniques requires a program that is accessible to domain experts without extensive programming experience. abTEM is written purely in Python and designed for easy modification and extension. The effective use of modern open-source libraries makes the performance of abTEM highly competitive with existing optimized codes on both CPUs and GPUs and allows us to leverage an extensive ecosystem of libraries, such as the Atomic Simulation Environment and the DFT code GPAW. abTEM is designed to work in an interactive Python notebook, creating a seamless and reproducible workflow from defining an atomic structure, calculating molecular dynamics (MD) and electrostatic potentials, to the analysis of results, all in a single, easy-to-read document. This article provides ongoing documentation of abTEM development. In this first version, we show use cases for hexagonal boron nitride, where valence bonding can be detected, a 4D-STEM simulation of molybdenum disulfide including ptychographic phase reconstruction, a comparison of MD and frozen phonon modeling for convergent-beam electron diffraction of a 2.6-million-atom silicon system, and a performance comparison of our fast implementation of the PRISM algorithm for a decahedral 20000-atom gold nanoparticle.

Friedel Oscillations Induced by Magnetic Skyrmions: From Scattering Properties to All-Electrical Detection

Magnetic skyrmions are spin swirling solitonic defects that can play a major role in information technology. Their future in applications and devices hinges on their efficient manipulation and detection. Here, we explore from ab-initio their nature as magnetic inhomongeities in an otherwise unperturbed magnetic material, Fe layer covered by a thin Pd film and deposited on top of Ir(111) surface. The presence of skyrmions triggers scattering processes, from which Friedel oscillations emerge. The latter mediate interactions among skyrmions or between skyrmions and other potential surrounding defects. In contrast to their wavelengths, the amplitude of the oscillations depends strongly on the size of the skyrmion. The analogy with the scattering-off atomic defects enables the assignment of an effective scattering potential and a phase shift to the skyrmionic particles, which can be useful to predict their behavior on the basis of simple scattering frameworks. The induced charge ripples can be utilized for a noninvasive all-electrical detection of skyrmions located on a surface or even if buried a few nanometers away from the detecting electrode.

Light waves scattering from an anisotropic semi-soft boundary medium with spectral dependence

The far-zone behavior of polychromatic light waves on scattering from an anisotrophic semi-soft boundary medium with spectral dependence was considered, and the spectral density and the spectral degree of coherence of the far-zone scattered field were investigated. It is shown that the distributions of the spectral density and the spectral degree of coherence of scattered field are closely related with the rms width, the center wavelength, and the maximum value of the center wavelength of the scattering potential of the scattering medium.

Exploiting prior knowledge about biological macromolecules in cryo-EM structure determination

Three-dimensional reconstruction of the electron-scattering potential of biological macromolecules from electron cryo-microscopy (cryo-EM) projection images is an ill-posed problem. The most popular cryo-EM software solutions to date rely on a regularization approach that is based on the prior assumption that the scattering potential varies smoothly over three-dimensional space. Although this approach has been hugely successful in recent years, the amount of prior knowledge that it exploits compares unfavorably with the knowledge about biological structures that has been accumulated over decades of research in structural biology. Here, a regularization framework for cryo-EM structure determination is presented that exploits prior knowledge about biological structures through a convolutional neural network that is trained on known macromolecular structures. This neural network is inserted into the iterative cryo-EM structure-determination process through an approach that is inspired by regularization by denoising. It is shown that the new regularization approach yields better reconstructions than the current state of the art for simulated data, and options to extend this work for application to experimental cryo-EM data are discussed.

Effect of Latitudinal and Longitudinal Grain Boundaries on the Characteristics of Polycrystalline Silicon MOSFET Devices

The MOSFETs, Complementary MOS-ICs are the core switch devices of current which also critically affects the ICs. For higher IC performance the present era has shifted to the device scaling to sub-50nm range TFT (thin film transistor) based MOSFET which involves complex fabrication process. The presence of grain boundaries greatly affects the characteristics of these devices. Present paper describes dependence of output characteristics inpolycrystalline silicon MOSFET devices on the longitudinal and latitudinal grain boundaries (GBs) have been investigated theoretically. It is observed that in both latitudinal and longitudinal GBs, the GB scattering potential ‘qφ’ and the GB distribution parameter ‘s’ are equally involved. At all values of gate voltages the contribution in drain current of the device is more due to latitudinal GBs in comparison to longitudinal GBs. However, at high gate voltages longitudinal GBs play a significant role in the drain current of the device.The theoretical computations of the model are synonymous to the experimental work.

Homotopy analysis of the Lippmann–Schwinger equation for seismic wavefield modelling in strongly scattering media

SUMMARY We present an application of the homotopy analysis method for solving the integral equations of the Lippmann–Schwinger type, which occurs frequently in acoustic and seismic scattering theory. In this method, a series solution is created which is guaranteed to converge independent of the scattering potential. This series solution differs from the conventional Born series because it contains two auxiliary parameters ϵ and h and an operator H that can be selected freely in order to control the convergence properties of the scattering series. The ϵ-parameter which controls the degree of dissipation in the reference medium (that makes the wavefield updates localized in space) is known from the so-called convergent Born series theory; but its use in conjunction with the homotopy analysis method represents a novel feature of this work. By using H = I (where I is the identity operator) and varying the convergence control parameters h and ϵ, we obtain a family of scattering series which reduces to the conventional Born series when h = −1 and ϵ = 0. By using H = γ where γ is a particular pre-conditioner and varying the convergence control parameters h and ϵ, we obtain another family of scattering series which reduces to the so-called convergent Born series when h = −1 and ϵ ≥ ϵc where ϵc is a critical dissipation parameter depending on the largest value of the scattering potential. This means that we have developed a kind of unified scattering series theory that includes the conventional and convergent Born series as special cases. By performing a series of 12 numerical experiments with a strongly scattering medium, we illustrate the effects of varying the (ϵ, h, H)-parameters on the convergence properties of the new homotopy scattering series. By using (ϵ, h, H) = (0.5, −0.8, I) we obtain a new scattering series that converges significantly faster than the convergent Born series. The use of a non-zero dissipation parameter ϵ seems to improve on the convergence properties of any scattering series, but one can now relax on the requirement ϵ ≥ ϵc from the convergent Born series theory, provided that a suitable value of the convergence control parameter h and operator H is used.

Exploiting prior knowledge about biological macromolecules in cryo-EM structure determination

Three-dimensional reconstruction of the electron scattering potential of biological macromolecules from electron cryo-microscopy (cryo-EM) projection images is an ill-posed problem. The most popular cryo-EM software solutions to date rely on a regularisation approach that is based on the prior assumption that the scattering potential varies smoothly over three-dimensional space. Although this approach has been hugely successful in recent years, the amount of prior knowledge it exploits compares unfavourably to the knowledge about biological structures that has been accumulated over decades of research in structural biology. Here, we present a regularisation framework for cryo-EM structure determination that exploits prior knowledge about biological structures through a convolutional neural network that is trained on known macromolecular structures. We insert this neural network into the iterative cryo-EM structure determination process through an approach that is inspired by Regularisation by Denoising. We show that the new regularisation approach yields better reconstructions than the current state-of-the-art for simulated data and discuss options to extend this work for application to experimental cryo-EM data.