Related papers: On the structure of the Si(103) surface
Although unstable, the Si(337) orientation has been known to appear in diverse experimental situations such as the nanoscale faceting of Si(112), or in the case of miscutting a Si(113) surface. Various models for Si(337) have been proposed…
We describe a recently discovered stable planar surface of silicon, Si(114). This high-index surface, oriented 19.5 degrees away from (001) toward (111), undergoes a 2x1 reconstruction. We propose a complete model for the reconstructed…
In this article we report the results of global structural optimization of the Si(114) surface, which is a stable high-index orientation of silicon. We use two independent procedures recently developed for the determination of surface…
Recent experimental studies have shown that well-annealed, unstrained Si(105) surfaces appear disordered and atomically rough when imaged using scanning tunnelling microscopy (STM). We construct new models for the Si(105) surface that are…
We have carried out an ab-initio study of $\alpha$-Sn (111), with the aim of predicting and understanding its structure, reconstructions, and electronic states. We consider a variety of structural possibilities, and optimize them by moving…
At a given temperature, clean and adatom covered silicon surfaces usually exhibit well-defined reconstruction patterns. Our finite temperature ab-initio molecular dynamics calculations show that the tellurium covered Si(001) surface is an…
We report a study of structural and electronic properties of a germanium layer on Al(111) using scanning tunneling microscopy (STM), low energy electron diffraction and core-level photoelectron spectroscopy. Experimental results show that a…
Si(331)-(12x1) is the only confirmed planar silicon surface with a stable reconstruction located between (111) and (110). We have optimized the annealing sequence and are able to obtain almost defect free, atomically precise surface areas…
We compare the models that have been proposed in the literature for the atomic structure of the 90-degree partial dislocation in the homopolar semiconductors, silicon, diamond, and germanium. In particular, we examine the traditional…
The deposition of one silicon monolayer on Ag(111) gives rise to a set of superstructures depending on growth conditions. These superstructures are correlated to the epitaxy between the honeycomb structure of silicon (so called silicene)…
We propose a new structural model for the Si(111)-(5x2)-Au reconstruction. The model incorporates a new experimental value of 0.6 monolayer for the coverage of gold atoms, equivalent to six gold atoms per 5x2 cell. Five main theoretical…
The universal building block which is an essential part of all atomic structures on (1 1 0) silicon and germanium surfaces and their vicinals is proposed from first-principles calculations and a comparison of results with available…
We discuss the possibility of a 2D ordered structure formed upon deposition of Si on metal surfaces. We investigate the atomic and electronic structure of the Si-$(\sqrt{19}\times\sqrt{19})R23.4^{\circ}$/Pt(111) surface reconstruction by…
We recently proposed a new structural model for the Si(331)-(12x1) surface reconstruction containing silicon pentamers as elementary structural building blocks. Using first-principles density-functional theory we here investigate the…
We suggest that the commonly-accepted core structure of the 90-degree partial dislocation in Si may not be correct, and propose instead a period-doubled structure. We present LDA, tight-binding, and classical Keating-model calculations, all…
Using low energy electron diffraction (LEED), Auger electron spectroscopy (AES), scanning tunnelling microscopy (STM) and high resolution photo-electron spectroscopy (HR-PES) techniques we have studied the annealing effect of one silicon…
We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations…
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 structure of the Fe3O4(110)-(1x3) surface was studied with scanning tunneling microscopy (STM), low-energy electron diffraction (LEED), and reflection high energy electron diffraction (RHEED). The so-called one-dimensional…
Silicon nanowires grown along the <100>-direction with a bulk Si core are studied with density functional calculations. Two surface reconstructions prevail after exploration of a large fraction of the phase space of nanowire…