Related papers: Structure of Si(114) determined by global optimiza…
Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…
We report on the production of ordered assemblies of silicon nanostructures by means of irradiation of a Si(100) substrate with 1.2 keV Ar ions at normal incidence. Atomic Force and High-Resolution Transmission Electron microscopies show…
GaN(0001) surfaces with Ga- and H-adsorbates are fundamental stages for epitaxial growth of semiconductor thin films. We explore stable surface structures with nanometer scale by the density-functional calculations combined with Bayesian…
While recent work towards the development of tight-binding and ab-initio algorithms has focused on molecular dynamics, Monte Carlo methods can often lead to better results with relatively little effort. We present here a multi-step Monte…
On semiconductor growth surfaces, surface reconstructions appear. Estimation of the reconstructed structures is essential for understanding and controlling growth phenomena. In this study, the stability of a mixture of two different surface…
Silicon self-assembly at step edges in the initial stage of homoepitaxial growth on a vicinal Si(111) surface is studied by scanning tunneling microscopy (STM). The resulting atomic structures change dramatically from a parallel array of…
We have theoretically studied the stability and reconstruction of (111) surfaces of Au, Pt, and Cu. We have calculated the surface energy, surface stress, interatomic force constants, and other relevant quantities by ab initio electronic…
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…
The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis…
The formation of atomic wires via pseudomorphic step-edge decoration on vicinal silicon surfaces has been analyzed for Ga on the Si(112) surface using Scanning Tunneling Microscopy and Density Functional Theory calculations. Based on a…
We study the stability and structure of self-assembled atomic chains on Si(111) induced by monovalent, divalent and trivalent adsorbates, using first-principles total-energy calculations and scanning tunneling microscopy. We find that only…
The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties of the material. Therefore, GB interface is particularly…
Electron-counting rules were applied to understand the stability, structural preference, and physical properties of metal disilicides. Following predictions made by 14 electron counting rules, the ordered semiconductor ReGaSi, the first…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
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…
Silicon has long been synonymous with semiconductor technology. This unique role is due largely to the remarkable properties of the Si-SiO_2 interface, especially the (001)-oriented interface used in most devices. Although Si is crystalline…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
The atomic structure of self-assembled quasi-one-dimensional Gd chains on Si(111) has been investigated by low-energy electron diffraction and scanning tunneling microscopy. Based on comparison between Gd and Ca chains we show that this Gd…
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…