Related papers: Structure refinement from 'Digital' Large Angle Co…
Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…
Ba(Fe$_{1/2}$Nb$_{1/2}$)O$_3$ (BFN) ceramics are considered to be promising for technological applications owing to their high dielectric constant over a wide range of temperatures. However, there exists considerable discrepancy over the…
We analyse wave propagation in two-dimensional bianisotropic media with the Finite Element Method (FEM). We start from the Maxwell-Tellegen's equations in bianisotropic media, and derive some system of coupled Partial Difference Equations…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
A general machine learning architecture is introduced that uses wavelet scattering coefficients of an inputted three dimensional signal as features. Solid harmonic wavelet scattering transforms of three dimensional signals were previously…
Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can…
Error correcting codes play a central role in digital communication, ensuring that transmitted information can be accurately reconstructed despite channel impairments. Recently, autoencoder (AE) based approaches have gained attention for…
Artificially engineered twisted van der Waals (vdW) heterostructures have unlocked new pathways for exploring emergent quantum phenomena and strongly correlated electronic states. Many of these phenomena are highly sensitive to the twist…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
The paper reports on a high precision equipment designed to modify over 3-dimensions (3D) by means of high-energy gold ions the local properties of thin and thick films. A target-moving system aimed at creating patterns across the volume is…
Thin films of CdTe were deposited on glass substrates by thermal evaporation. From the XRD measurements itis found that the films are of zinc-blende-type structure. Transmittance, absorption, extinction, and refractive coefficients are…
Materials with tailored quantum properties can be engineered from atomic scale assembly techniques, but existing methods often lack the agility and accuracy to precisely and intelligently control the manufacturing process. Here we…
The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
The geometric design of structures with optimized physical and chemical properties is one of the core topics in materials science. However, designing new functional materials is challenging due to the vast number of existing and the…
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
In this paper, gradient-based optimization methods are combined with finite-element modeling for improving electric devices. Geometric design parameters are considered by affine decomposition of the geometry or by the design element…
Affine transformations have been recently used for stereo vision. They can be exploited in various computer vision application, e.g., when estimating surface normals, homographies, fundamental and essential matrices. Even full 3D…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…