Ab-initio calculations of the optical properties of the Si(113)3x2ADI surface

We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band structure, where the surface bands have been distinguished from the projected bulk bands by calculating their localization in the slab. The optical spectra, here the reflectance anisotropy (RAS), have been obtained within the independent particle random phase approximation. We identified surface features in the spectra tracing them back to the responsible electronic states and, studied their localization in the slab. A comparison with available experimental data for the band structure and the RAS shows a good agreement.Comment: 10 pages, 10 figure

Elementary structural building blocks encountered in silicon surface reconstructions

Driven by the reduction of dangling bonds and the minimization of surface stress, reconstruction of silicon surfaces leads to a striking diversity of outcomes. Despite this variety even very elaborate structures are generally comprised of a small number of structural building blocks. We here identify important elementary building blocks and discuss their integration into the structural models as well as their impact on the electronic structure of the surface

Ab initio study of the beta$-tin->Imma->sh phase transitions in silicon and germanium

We have investigated the structural sequence of the high-pressure phases of silicon and germanium. We have focussed on the cd->beta-tin->Imma->sh phase transitions. We have used the plane-wave pseudopotential approach to the density-functional theory implemented within the Vienna ab-initio simulation package (VASP). We have determined the equilibrium properties of each structure and the values of the critical parameters including a hysteresis effect at the phase transitions. The order of the phase transitions has been obtained alternatively from the pressure dependence of the enthalpy and of the internal structure parameters. The commonly used tangent construction is shown to be very unreliable. Our calculations identify a first-order phase transition from the cd to the beta-tin and from the Imma to the sh phase, and they indicate the possibility of a second-order phase-transition from the beta-tin to the Imma phase. Finally, we have derived the enthalpy barriers between the phases.Comment: 12 pages, 16 figure

Inelastic response of silicon to shock compression

The elastic and inelastic response of [001] oriented silicon to laser compression has been a topic of considerable discussion for well over a decade, yet there has been little progress in understanding the basic behaviour of this apparently simple material. We present experimental x-ray diffraction data showing complex elastic strain profiles in laser compressed samples on nanosecond timescales. We also present molecular dynamics and elasticity code modelling which suggests that a pressure induced phase transition is the cause of the previously reported 'anomalous' elastic waves. Moreover, this interpretation allows for measurement of the kinetic timescales for transition. This model is also discussed in the wider context of reported deformation of silicon to rapid compression in the literature

Phonons and related properties of extended systems from density-functional perturbation theory

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long wave-length vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.Comment: 52 pages, 14 figures, submitted to Review of Modern Physic

Evolution and environment of the eastern linear pottery culture: A case study in the site of Polgár-Piócási-Dűlő

A salvage excavation preceding a major investment project was conducted in 2006–2007, during which associated settlement features of a Middle Neolithic, Eastern Linear Pottery Culture (Alföld Linearbandkeramik – ALBK) were uncovered in an area called Piócási-dűlő on the eastern outskirts of Polgár. The features of the ALBK settlement date from two periods. The cluster of multi-functional pits yielding a rich assortment of finds, the handful of post-holes and an unusual ritual well found in the southern part of the investigated area formed one unit from the earliest phase of the Middle Neolithic (ALBK I). The settlement’s other occupation can be assigned to the late phase of the Middle Neolithic (ALBK IV). Five houseplans representing the remains of timber-framed buildings outlined a distinct area with three multi-functional pits. Associated with the above features were 8 burials. The preliminary archaeobotanical results from Polgár–Piócási-dűlő are based on the plant material found within the sediments of 11 archaeological structures, which mainly represent pits and a welI. It can be stated that the natural environment offered habitats in which oak trees dominated in the local vegetation, forming floodplain forests and wooded steppes. They also provided food in the form of fruits and formed an optimal habitat for domestic animals. Arable fields were probably also established in the vicinity of the settlements, suggested by findings of macroscopic plant remains that represented cultivated species. In both settlement phases lithic production activities are manifested both by the local on-site lithic production and – most importantly – by the presence of imported, mainly mesolocal, raw materials that point to contacts with deposit areas, or off-site preliminary working of obsidian and limnoquartzites. The kit of harvesting tools and a large number of grinding stones – especially in the younger phase – for the preparation of plant food suggest a major role of plant cultivation

Elementary structural building blocks encountered in silicon surface reconstructions

Driven by the reduction of dangling bonds and the minimization of surface stress, reconstruction of silicon surfaces leads to a striking diversity of outcomes. Despite this variety even very elaborate structures are generally comprised of a small number of structural building blocks. We here identify important elementary building blocks and discuss their integration into the structural models as well as their impact on the electronic structure of the surface