Related papers: A new structural model for the Si(331)-(12x1) reco…
The atomic and electronic structures of a graphene layer on top of the $(2\times2)$ reconstruction of the SiC (000$\bar{1}$) surface are studied from ab initio calculations. At variance with the (0001) face, no C bufferlayer is found here.…
Generalizable neural surface reconstruction techniques have attracted great attention in recent years. However, they encounter limitations of low confidence depth distribution and inaccurate surface reasoning due to the oversimplified…
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-C$_3$N$_4$) are the flat P-6m2 configurations. However, the experimentally synthesized 2D g-C$_3$N$_4$ possess…
The structural profiles and electronic properties of pentacene (C$_{22}$H$_{14}$) multilayers on Ag(111) surface has been studied within the density functional theory (DFT) framework. We have performed first-principle total energy…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…
The morphology and electronic structure of pentacene (Pn) deposited on Cu(111) was studied using scanning tunneling microscopy (STM) and spectroscopy (STS). Deposition of a multilayer followed by annealing to reduce coverage to a monolayer…
The cover glass in a silicon solar panel accounts for about 2/3 of the device's weight. Recycling these devices at their end-of-life is fundamental to reducing the industry's environmental impact. Here we investigate the recovery of these…
We demonstrate the capability of block-copolymer templating to tune the refractive indices of functional oxides over a broad range by structuring materials on the 20-1000 atoms scale, with simple one-pot synthesis. The presented method is…
The reconstruction mechanism of (001) fcc transition metal surfaces is investigated using a full-potential all-electron electronic structure method within density-functional theory. Total-energy supercell calculations confirm the…
In this work, we investigate how exploiting symmetry when creating and modifying structural models may speed up global atomistic structure optimization. We propose a search strategy in which models start from high symmetry configurations…
Si-Ge monolayers (SiGeM) with different elementary proportion x (0<x<1) were systematically studied for the first-time using ab initio calculations in this work. The structural stabilities of the Si1-xGexM with different symmetries were…
In this paper we consider the problem of reconstructing an image that is downsampled in the space of its $SE(2)$ wavelet transform, which is motivated by classical models of simple cells receptive fields and feature preference maps in…
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and…
Structured Illumination Microscopy (SIM) allows access to spatial information beyond the diffraction limit by folding high frequency components into the optical system's base-band. Using various algorithmic techniques, an image containing…
First principles calculations show that H overlayers induce a honeycomb vacancy reconstruction on Al(111). Above one ML H coverage, Al(111) facets into surfaces vicinal to (111), with {100} faceted single and double steps and vacancies on…
The electronic structure of Si(111)-(6x6)Au surface covered with submonolayer amount of Pb is investigated using scanning tunneling spectroscopy. Already in small islands of Pb with thickness of 1 ML Pb$_{(111)}$ and with the diameter of…
We probed the pole structure of the $P_\psi^{N}(4312)^{+}$ using a trained deep neural network. The training dataset was generated using uniformized independent S-matrix poles to ensure that the obtained interpretation is as…
This paper proposes a novel neural-network-based adaptive hybrid-reflectance three-dimensional (3-D) surface reconstruction model. The neural network combines the diffuse and specular components into a hybrid model. The proposed model…
Single-shot wide-angle diffraction imaging is a widely used method to investigate the structure of non-crystallizing objects such as nanoclusters, large proteins or even viruses. Its main advantage is that information about the…