Related papers: First-principles calculations of strontium on Si(0…
The surface structure of the SrTiO$_3$(110) polar surface is studied by scanning tunneling microscopy and X-ray photoelectron spectroscopy. Monophased reconstructions in (5$\times$1), (4$\times$1), (2$\times$8), and (6$\times$8) are…
Controlling the surface structure on the atomic scale is a major difficulty for most transition metal oxides; this is especially true for the ternary perovskites. The influence of surface stoichiometry on the atomic structure of the…
This paper reports state-of-the-art electronic structure calculations of La adsorption on the Si(001) surface. We predict La chains in the low coverage limit, which condense in a stable phase at a coverage of 1/5 monolayer. At 1/3 monolayer…
We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were…
Rearrangement of atoms due to broken translational symmetries at the surface of SrTiO$_3$ is scarcely debatable in the present day scenario. Actual concern demands to unveil the true structure and precise mechanism responsible for atomic…
Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…
The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…
Epitaxial SrTiO$_3$ (STO) on Si is nowadays the benchmark initial platform for the further addition of functional oxides on Si. Starting the growth of STO on a Sr-passivated Si substrate with 1/2 monolayer (ML) Sr coverage and a (1 $\times$…
The structure of an Al(111)3x3-Si surface was examined by combining data from positron diffraction and core-level photoemission spectroscopy. Analysis of the diffraction rocking curves indicated that the overlayer had a flat honeycomb…
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…
Metal deposition of Zr an a Si(001) surface has been studied by state-of-the-art electronic structure calculations. The energy per Zr adatom as a function of the coverage shows, that Zr forms silicide islands even at low coverages. Adsorbed…
Photocatalytic water splitting is a promising strategy for large-scale clean energy production. However, efficient and low-cost solid-state photocatalysts are still lacking. We present here first-principles calculations to investigate the…
The deposition of one silicon monolayer on the silver (111) substrate in the temperature range 150-300$^\circ$C, gives rise to a mix of (4$\times$4), ($2\sqrt{3}\times 2\sqrt{3}$)R30$^\circ$ and ($\sqrt{13}\times\sqrt{13}$)R13.9$^\circ$…
The surfaces of metal oxides often are reconstructed with a geometry and composition that is considerably different from a simple termination of the bulk. Such structures can also be viewed as ultrathin films, epitaxed on a substrate. Here,…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…
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…
Considerable inroads have recently been made on algorithms to determine the sample potential from four-dimensional scanning transmission electron microscopy data from thick samples where multiple scattering cannot be neglected. This paper…
We report on experimental evidence for the formation of a two dimensional Si/Au(110) surface alloy. In this study, we have used a combination of scanning tunneling microscopy, low energy electron diffraction, Auger electron spectroscopy and…
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…