相关论文: Reconstruction of silicon surfaces: a stochastic o…

We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…

The electrostatic behavior of a prototypical three-dimensional topological insulator Bi$_2$Se$_3$(111) is investigated by a scanning tunneling microscopy (STM) study of the distribution of Rb atoms adsorbed on the surface. The positively…

Scanning tunneling microscopy (STM) is a fundamental tool for determination of the surface atomic structure. However, the interpretation of high resolution microscopy images is not straightforward. In this paper we provide a physical…

We have used a low-temperature scanning tunneling microscope (STM) to study the surface of heavily doped semiconductor InAs crystals. The crystals are cleaved in situ along the (110) plane. Apart from atomically flat areas, we also observe…

We present a specially designed evolutionary algorithm for the prediction of surface reconstructions. This new technique allows one to automatically explore all the low-energy configurations with variable surface atoms and variable surface…

A simple, reliable method for preparation of bulk Cr tips for Scanning Tunneling Microscopy (STM) is proposed and its potentialities in performing high-quality and high-resolution STM and Spin Polarized-STM (SP-STM) are investigated. Cr…

A challenge in high-dimensional inverse problems is developing iterative solvers to find the accurate solution of regularized optimization problems with low computational cost. An important example is computed tomography (CT) where both…

A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…

In the fields of nanoscience and nanotechnology, it is important to be able to functionalize surfaces chemically for a wide variety of applications. Scanning tunneling microscopes (STMs) are important instruments in this area used to…

Structured illumination microscopy (SIM) improves resolution by down-modulating high-frequency information of an object to fit within the passband of the optical system. Generally, the reconstruction process requires prior knowledge of the…

The adequate interpretation of scanning tunneling microscopy (STM) images of the clean Si(001) surface is presented. We have performed both STM observations and {\it ab initio} simulations of STM images for buckled dimers on the clean…

Structural optimization has been a crucial component in computational materials research, and structure predictions have relied heavily on this technique in particular. In this study, we introduce a novel method that enhances the efficiency…

The Scanning Tunneling Microscope (STM) is a powerful instrument to study electronic density of states at surfaces down to atomic scale. Many interesting samples require studying variations as a function of the magnetic field, which is most…

In this paper, we present a new module to predict the potential surface reconstruction configurations of given surface structures in the framework of our machine learning and graph theory assisted universal structure searcher (MAGUS). In…

Poisson Surface Reconstruction is a widely-used algorithm for reconstructing a surface from an oriented point cloud. To facilitate applications where only partial surface information is available, or scanning is performed sequentially, a…

Determining the 3D structures of biological molecules is a key problem for both biology and medicine. Electron Cryomicroscopy (Cryo-EM) is a promising technique for structure estimation which relies heavily on computational methods to…

The structure of single atoms in real space is investigated by scanning tunneling microscopy. Very high resolution is possible by a dramatic reduction of the tip-sample distance. The instabilities which are normally encountered when using…

We report a multiscale approach of broad applicability to stochastic reconstruction of multiphase materials, including porous ones. The approach devised uses an optimization method, such as the simulated annealing (SA) and the so-called…

With the invention of scanning probe techniques, direct imaging of single atoms and molecules became possible. Today, scanning tunnelling microscopy (STM) routinely provides angstrom-scale image resolution. At the same time, however, STM…

Many new material systems are being explored to enable smaller, more capable and energy efficient devices. These bottom up approaches for atomic and molecular electronics, quantum computation, and data storage all rely on a well-developed…