Related papers: Structural models for the Si(553)-Au atomic chain …

We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing…

We present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than two hundred different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An…

We identify the atomic structure of the Au/Si(111)-5x2 surface by using density functional theory calculations. With seven Au atoms per unit cell, our model forms a bona fide 5x2 atomic structure, which is energetically favored over 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 Si(557)-Au surface, containing monatomic Au wires parallel to the steps, has been proposed as an experimental realization of an ideal one-dimensional metal. In fact, recent photoemission experiments on this system (Nature 402, 504…

A new structural model of Au induced Si(553) surface is proposed. The model accounts for recently experimentally found value of the Au coverage, i.e. 0.48 monolayer, which suggests formation of two gold chains on each Si(553) terrace. The…

Using x-ray diffraction Ghose et al. [Surf. Sci. {\bf 581} (2005) 199] have recently produced a structural model for the quantum-wire surface Si(553)-Au. This model presents two parallel gold wires located at the step edge. Thus, the…

The structural and electronic properties of gold decorated Si(335) surface are studied by means of density-functional calculations. The resulting structural model indicates that the Au atoms substitute some of the Si atoms in the middle of…

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 structural and electronic properties of Si(335)-Au surface decorated with Pb atoms are studied by means of density-functional theory. The resulting structural model features Pb atoms bonded to neighboring Si and Au surface atoms,…

First-principles electronic-structure methods are used to study a structural model for Ag/Si(111)3x1 recently proposed on the basis of transmission electron diffraction data. The fully relaxed geometry for this model is far more…

Our it ab initio calculations show that spin-orbit coupling is crucial to understand the electronic structure of the Si(557)-Au surface. The spin-orbit splitting produces the two one-dimensional bands observed in photoemission, which were…

By means of ab initio molecular dynamics and band structure calculations, as well as using calculated STM images, we have singled out one structural model for the (3x2) reconstruction of the Si-terminated (001) surface of cubic SiC, amongst…

A silicene-like polymorph of the Si111 7x7 surface is proposed that resolves numerous experimental paradoxes and inconsistencies arising over the past 34 years. An analysis of the three established surface state charge densities from atom…

The one-dimensional reconstruction of Au/Ge(001) was investigated by means of autocorrelation functions from surface x-ray diffraction (SXRD) and scanning tunneling microscopy (STM). Interatomic distances found in the SXRD-Patterson map are…

Stabilization of the Si(553) surface by Au adsorption results in two different atomically defined chain types, one of Au atoms and one of Si. At low temperature these chains develop two- and threefold periodicity, respectively, previously…

The electronic structure of Au-Sn intermetallic layers of different compositions grown on Au(111) to the thickness of several nanometers has been studied in this work. The layer, interface and the substrate related components in the Au 4$f$…

We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…

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…

We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…