Related papers: First principles study of the Si(557)-Au surface
Several topics concerning nuclear structure and electromagnetic interactions of heavy nuclei are reviewed. These comprehend the deformed single-particle shell model, nuclear collective motion, symmetry breaking and approximate symmetry…
Bismuth oxide (Bi$_2$O$_3$) is a polymorphic material of considerable technological interest, with applications spanning from heterogeneous catalysis to next-generation nanoelectronics. Despite its relevance, systematic investigations of…
We report the creation of Ge$_2$Sb$_2$Te$_5$ metasurfaces on sapphire substrates by the ablation method and the study of their structural properties by scanning electron microscopy (SEM), atomic force microscopy (AFM), and optical…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
In this review we present an overview of the current atom probe tomography spatial data reconstruction paradigm, and explore some of potential routes to improve the current methodology in order to yield a more accurate representation of…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…
The hydrogen-terminated Silicon(100)-2x1 surface (H-Si(100)-2x1) provides a promising platform for the development of atom scale devices, with recent work showing their creation through precise desorption of surface hydrogen atoms. While…
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 study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We compare the binding features of the present study to…
Prediction criteria for surface reconstructions are discussed, with reference to ab initio calculations of the (110)-$1\times 2$ missing-row and (100)-$5\times 1$ quasi-hexagonal reconstructions of Ir and Rh.
The structural and microstructural properties of the Sm(Fe1-xRux)As(O0.85F0.15) system were investigated by means of high-resolution synchrotron X-ray powder diffraction between 10 K and 300 K. The tetragonal to orthorhombic structural…
In this article we show that the reconstructions of semiconductor surfaces can be determined using a genetic procedure. Coupled with highly optimized interatomic potentials, the present approach represents an efficient tool for finding and…
We present a class of models that describe self diffusion on several fcc(001) metal substrates within a common framework. The models are found to apply well for Cu(001), Ag(001), Au(001), Ni(001) and Pd(001).For each of these metals the…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
In this work, we aim to develop energy-stable parametric finite element approximations for a sharp-interface model with strong surface energy anisotropy, which is derived from the first variation of an energy functional composed of…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1),…
First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions.…