Related papers: Surface Reconstructions of Heusler Compounds in th…

The discovery of topological insulators (TIs), materials with bulk band gaps and protected cross-gap surface states, in compounds such as Bi2Se3 has generated much interest in identifying topological surface states (TSSs) in other classes…

We show that reflection high-energy electron diffraction (RHEED) can be used as a highly sensitive tool to track surface and resulting film stoichiometry in adsorption-limited molecular beam epitaxy of (001) SrTiO3 thin films. Even under…

The reconstructions of the InP(001) surface prepared by molecular beam epitaxy have been studied with in situ reflection high-energy electron diffraction (RHEED) and scanning tunneling microscopy (STM). The growth chamber contains a highly…

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…

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)…

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…

Nickel and Rhodium (001) surfaces display a similar - as from STM images - clock reconstruction when half a monolayer of C/Ni, N/Ni or O/Rh is adsorbed; no reconstruction is observed instead for O/Ni. Adsorbate atoms sit at the center of…

Half-metallic Heusler compounds are of significant interest for spintronics. For device fabrication, compounds that can be epitaxially grown on III-V semiconductors are particularly attractive. We present a first-principles investigation of…

Epitaxial thin films of the substitutionally alloyed half-Heusler series CoTi$_{1-x}$Fe$_x$Sb were grown by molecular beam epitaxy on InAlAs/InP(001) substrates for concentrations 0.0$\leq$x$\leq$1.0. The influence of Fe on the structural,…

Polycrystalline samples of the half-metallic ferromagnet Heusler compound Co$_2$TiSn have been prepared and studied using bulk techniques (X-ray diffraction and magnetization) as well as local probes ($^{119}$Sn M\"ossbauer spectroscopy and…

Heusler compounds form a numerous class of intermetallics, which include two families of compositions ABC and AB2C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made…

We perform ab initio plane wave supercell density functional calculations on three candidate models of the (3 x 2) reconstruction of the beta-SiC(001) surface. We find that the two-adlayer asymmetric-dimer model (TAADM) is unambiguously…

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,…

Whether or not epitaxially grown superconducting films have the same bulk-like superconducting properties is an important concern. We report the structure and the electronic properties of epitaxially grown Ba(Fe1-xCox)2As2 films using…

GaN(0001) surfaces with Ga- and H-adsorbates are fundamental stages for epitaxial growth of semiconductor thin films. We explore stable surface structures with nanometer scale by the density-functional calculations combined with Bayesian…

The knowledge of Half-Heusler compounds have attracted much attention as materials for thermoelectric applications. In this work, we investigate, using first-principles calculations, the electronic, vibrational, and defect properties of…

In order to combine silicon technology with the functionality of magnetic systems, a number of ferromagnetic (FM) materials have been suggested for the fabrication of metal/semiconductor heterojunctions. In this work, we present a…

The electronic, magnetic, thermoelectric, and topological properties of Heusler compounds (composition $XYZ$ or $X_2 YZ$) are highly sensitive to stoichiometry and defects. Here we establish the existence and experimentally map the bounds…

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…