相关论文: Strain-induced structure transformations on Si(111…

The tensile strained Si(111) layers grown on top of Ge(111) substrates are studied by combining scanning tunneling microscopy, low energy electron diffraction and first-principles calculations. It is shown that the layers exhibit c(2x4)…

The 7x7 reconstruction of Si(111) surface is widely understood by the dimer-adatom-stacking-fault model (DAS), but the predicted metallicity of DAS contradicts experimental signs of insulation. It is still challenge to predict DAS-like…

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…

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…

First-principles calculations are used to calculate the strain dependencies of the binding and diffusion-activation energies for Ge adatoms on both Si(001) and Ge(001) surfaces. Our calculations reveal that the binding and activation…

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 report on a combined scanning tunneling microscopy and density functional theory calculation study of the SrTiO3(110)-(4 x 1) surface. It is found that antiphase domains are formed along the [1-10]-oriented stripes on the surface. 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…

We report atomic scale studies of the effect of applied strain and hydrogen environment on the reconstructions of the (105) Si and Ge surfaces. Surface energy calculations for monohydride-terminated (001) and (105) reconstructions reveal…

A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting very large unit cells. The instability of the stressed,…

We report on calculations of the formation energies of several [100] and [110] oriented step structures on biaxially stressed Si and Ge (001) surfaces. It is shown that a novel rebonded [100] oriented single-height step is strongly…

We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…

We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…

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 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…

We report scanning tunneling microscopy observations of Ge deposited on the Si(111)-7x7 surface for a sequence of sub-monolayer coverages. We demonstrate that Ge atoms replace so-called Si adatoms. Initially, the replacements are random,…

We report total-energy calculations based on the density-functional theory that clarify microscopic mechanisms of initial stage of graphene formation on the SiC(0001) surface. We explore favorable reactions for desorption of either Si or C…

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 investigation of the electronic properties of semiconductor surfaces using scanning tunnelling spectroscopy (STS) is often hindered by non-equilibrium transport of the injected charge carriers. We propose a correction method for the…