Related papers: Te covered Si(001): a variable surface reconstruct…
The surface termination of the promising topological insulator TlBiSe$_{2}$ has been studied by surface and bulk sensitive probes. Our scanning tunneling microscopy has unmasked for the first time the unusual surface morphology of…
We present result of calculations of the surface phonon dispersion curves for Pt(110) using density functional theory in the local density approximation and norm conserving pseudopotentials in a mixed-basis approach. Linear response theory…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…
Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…
Using scanning tunneling microscopy together with the first-principles density functional theory calculations we study structural properties of the Si(111)5x2-Au surface covered by Ag adatoms. The STM topography data show that a…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
Hidden order in URu$_2$Si$_2$ has remained a mystery now entering its 4th decade. The importance of resolving the nature of the hidden order has stimulated extensive research. Here we present a detailed characterization of different surface…
Competition between electronic and atomic reconstruction is a constantly recurring theme in transition-metal oxides. We use density functional theory calculations to study this competition for a model system consisting of a thin film of the…
Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecules, and polymers. These reactions yield well-separated…
It is well known that the 3D electronic topological insulator (TI) with charge-conservation and time-reversal symmetry cannot have a trivial insulating surface that preserves symmetry. It is often implicitly assumed that if the TI surface…
The two-dimensional (2D) surface state of the three-dimensional strong topological insulator (STI) is fundamentally distinct from other 2D electron systems in that the Fermi arc encircles an odd number of Dirac points. The TI surface is in…
We present a comprehensive first-principles investigation of the structural, electronic, vibrational, and topological properties of tellurium across its dimensional hierarchy, including bulk trigonal Te-I, two-dimensional tellurene…
We address the stability of the surface phases that occur on the C-side of 3C-SiC($\bar{1} \bar{1} \bar{1}$) at the onset of graphene formation. In this growth range, experimental reports reveal a coexistence of several surface phases. This…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
The formation and stability of a sulfur-rich surface of the zinc blende ZnS (001) single crystal have been examined by x-ray photoemission spectroscopy (XPS), low-energy electron diffraction (LEED), and density-functional theory (DFT)…
To date transport measurements of topological insulators have been dominated by the conductivity of the bulk, leading to substantial difficulties in resolving the properties of the surface. To this end, we use high magnetic field, rf- and…
We theoretically analyze the surface density of states of heavy fermion materials such as CeCoIn$_5$. Recent experimental progress made it possible to locally probe the formation of heavy quasi-particles in these systems via scanning…
The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…
We report on the investigation of the atomic and electronic structures of a clean Si(331)-(12$\times$1) surface using a first-principles approach with both plane wave and strictly localized basis sets. Starting from the surface structure…
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…