相关论文: Model reconstructions for the Si(337) orientation
We use density-functional theory to study the structure of AlSb(001) and GaSb(001) surfaces. Based on a variety of reconstruction models, we construct surface stability diagrams for AlSb and GaSb under different growth conditions. For…
Using first principles, classical potentials, and elasticity theory, we investigated the structure of a semiconductor/semiconductor interface with a high lattice mismatch, SiC/Si(001). Among several tested possible configurations, a…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
In the recent paper by Teys [JETP Letters 105 (8), 477-483 (2017)], an atomic model for the Si(331) reconstructed surface (hereby referred to as T-model) was proposed on the basis of high-resolution scanning tunneling microscopy (STM)…
Electron tomography is becoming an increasingly important tool in materials science for studying the three-dimensional morphologies and chemical compositions of nanostructures. The image quality obtained by many current algorithms is…
The determination of the most stable structures of metal clusters supported at solid surfaces by computer simulations represents a formidable challenge due to the complexity of the potential-energy surface. Here we combine a…
Nanowires play a pivotal role across a spectrum of disciplines such as nanoelectromechanical systems, nanoelectronics, and energy applications. As nanowires continue to diminish in dimensions, their mechanical characteristics are…
Metasurfaces are subwavelength-structured artificial media that can shape and localize electromagnetic waves in unique ways. The inverse design of these devices is a non-convex optimization problem in a high dimensional space, making global…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…
Accurate geometric surface reconstruction, providing essential environmental information for navigation and manipulation tasks, is critical for enabling robotic self-exploration and interaction. Recently, 3D Gaussian Splatting (3DGS) has…
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…
We study by means of density-functional calculations the role of lateral surface reconstructions in determining the electrical properties of <100> silicon nanowires. The different lateral reconstructions are explored by relaxing all the…
This paper reports state-of-the-art electronic structure calculations on the deposition of strontium on the technologically relevant, (001) orientated silicon surface. We identified the surface reconstructions from zero to four thirds…
Macroscopic properties of materials stem from fundamental atomic-scale details, yet for insulators, resolving surface structures remains a challenge. The basal (0001) plane of ${\alpha}$-Al$_{2}$O$_{3}$ was imaged with noncontact atomic…
Several methods are constructed for large-scale electronic structure calculations. Test calculations are carried out with up to 10^7 atoms. As an application, cleavage process of silicon is investigated by molecular dynamics simulation with…
Structured illumination microscopy (SIM) is a very important super-resolution microscopy technique, which provides high speed super-resolution with about two-fold spatial resolution enhancement. Several attempts aimed at improving the…
We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…
The newly observed ($\sqrt3$$\times$$\sqrt3$) surface reconstruction in heteroepitaxial Si(111) thin films on metal substrates is widely considered as a promising platform to realize 2D Dirac and topological states, yet its formation…
We study the recovery of an unknown three-dimensional band-limited signal from multiple noisy observations that are randomly rotated by latent elements of SO(3), where the rotations are drawn from an unknown, non-uniform distribution.…
We optimize silicon nano-antennas to enhance and steer the emission of local quantum sources. We combine global evolutionary optimization (EO) with frequency domain electrodynamical simulations, and compare design strategies based on…