Related papers: Te covered Si(001): a variable surface reconstruct…
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…
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…
Scanning tunnelling microscopy and low energy electron diffraction show a dimerization-like reconstruction in the one-dimensional atomic chains on Bi(114) at low temperatures. While one-dimensional systems are generally unstable against…
A new silicene-like family of reconstructed surfaces on Si111 are discussed which appears to be a polymorph to the well know family of surface reconstructions best epitomized by the 7x7 surface. Several experimental features are discussed…
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…
Recently, layered copper chalcogenides Cu2X family (X=S, Se, Te) has attracted tremendous research interests due to their high thermoelectric (TE) performance, which is partly due to the superionic behavior of mobile Cu ions, making these…
As progress is made on thin-film synthesis of Heusler compounds, a more complete understanding of the surface will be required to control their properties, especially as functional heterostructures are explored. Here, the surface…
The surfaces of perovskite oxides affect their functional properties, and while a bulk-truncated (1$\times$1) termination is generally assumed, its existence and stability is controversial. Here, such a surface is created by cleaving the…
The adsorption of CO on unreconstructed and reconstructed Ir{100} has been studied, using a combination of density functional theory and thermodynamics, to determine the relative stability of the two phases as a function of CO coverage,…
We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing…
We discuss the possibility of a 2D ordered structure formed upon deposition of Si on metal surfaces. We investigate the atomic and electronic structure of the Si-$(\sqrt{19}\times\sqrt{19})R23.4^{\circ}$/Pt(111) surface reconstruction by…
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…
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…
Structural properties of the clean Si(001) surface obtained as a result of low-temperature (470--650C) pre-growth annealings of silicon wafers in a molecular-beam epitaxy chamber have been investigated. To decrease the cleaning temperature,…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
We systematically investigated the superstructure evolution of Te atoms on Au(111) substrate at different coverages. As revealed by low temperature scanning tunneling microscopy and spectroscopy, Te atoms form one-dimensional root3…
LEED experiments show that Li adsorbed at Cu(100) surfaces at room temperature induces a (2x1) missing row substrate reconstruction while adsorption at lower temperatures, T=180 K, results in an unreconstructed Cu(100)+c(2x2)--Li overlayer…
The availability of low-index rutile TiO2 single crystal substrates with atomically flat surfaces is essential for enabling epitaxial growth of rutile transition metal oxide films. The high surface energy of the rutile (001) surface often…
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…
We investigate the chemical and structural configuration of acetophenone on Si(001) using synchrotron radiation core-level spectroscopy techniques and density functional theory calculations. Samples were prepared by vapour phase dosing of…