Semiconducting chains of gold and silver

The authors introduce a geometry for ultrathin Au and Ag wires that ab initio calculations indicate to be more stable than previously considered planar geometries for these systems, by about 0.1 eV per atom. This structure is insulating for both metals and for related Ag_(0.5)-Au_(0.5) alloys, with gaps of 1.3 eV for Au, 0.8 eV for Ag, and varying between 0.1 eV and 1.9 eV for the alloys. The insulating nature of the geometry is not a result of Peierls instabilities, and is analyzed in terms of an interplay between geometric and electronic structure effects.Comment: 4 pages, 3 figures (3 pages in published format

Berry-phase treatment of the homogeneous electric field perturbation in insulators

A perturbation theory of the static response of insulating crystals to homogeneous electric fields, that combines the modern theory of polarization (MTP) with the variation-perturbation framework is developed, at unrestricted order of perturbation. First, we address conceptual issues related to the definition of such a perturbative approach. In particular, in our definition of an electric-field-dependent energy functional for periodic systems, the position operator appearing in the perturbation term is replaced by a Berry-phase expression, along the lines of the MTP. Moreover, due to the unbound nature of the perturbation, a regularization of the Berry-phase expression for the polarization is needed in order to define a numerically-stable variational procedure. Regularization is achieved by means of discretization, which can be performed either before or after the perturbation expansion. We compare the two possibilities and apply them to a model tight-binding Hamiltonian. Lowest-order as well as generic formulas are presented for the derivatives of the total energy, the normalization condition, the eigenequation, and the Lagrange parameters.Comment: 52 pages + 4 figures; accepted for publication in Physical Review

Surface dangling bond states and band-lineups in hydrogen-terminated Si, Ge, and Ge/Si nanowires

We report an ab initio study of the electronic properties of surface dangling-bond (SDB) states in hydrogen-terminated Si and Ge nanowires with diameters between 1 and 2 nm, Ge/Si nanowire heterostructures, and Si and Ge (111) surfaces. We find that the charge transition levels e(+/-) of SDB states behave as a common energy reference among Si and Ge wires and Si/Ge heterostructures, at 4.3 +/- 0.1 eV below the vacuum level. Calculations of e(+/-) for isolated atoms indicate that this nearly constant value is a periodic-table atomic property.Comment: 4 pages, 5 figures, two-column forma

Complex evolution of the electronic structure from polycrystalline to monocrystalline graphene: generation of a new Dirac point

First principles calculations, employed to address the properties of polycrystalline graphene, indicate that the electronic structure of tilt grain boundaries in this system displays a rather complex evolution towards graphene bulk, as the tilt angle decreases, with the generation of a new Dirac point at the Fermi level, and an anisotropic Dirac cone of low energy excitations. Moreover, the usual Dirac point at the {\bf K} point falls below the Fermi level, and rises towards it as the tilt angle decreases. Further, our calculations indicate that the grain-boundary formation energy behaves non-monotonically with the tilt angle, due to a change in the the spatial distribution and relative contributions of the bond-stretching and bond-bending deformations associated with the formation of the defect.Comment: 4 pages (+ a few references on 5th page). Contains text (.tex) file + 4 figures + pdf fil

Safety alarms and European standards

This paper describes the current status and future of the safety-alarm (Alarm-of-Level-3) equipment at CERN. The emphasis is on the classification of these systems in the European standards framework as well as in other relevant international standards. Fire and gas detection systems and evacuation alarms represent the majority (approximately 90%) of the safety-alarm equipment at CERN. We will mainly address issues concerning the functioning of the fire-detection equipment and how it communicates with the Safety Control Room and Technical Control Room. The technological evolution of the equipment will be discussed. We shall also refer to the international and national standards applicable at CERN in the fire-equipment domain

Fire and Gas Detection in the LHC Experiments: The Sniffer Project

The LHC experiments, due to their complexity and size, present many safety challenges. Cryogenic gases are used in large quantities as well as certain flammable mixtures. The electrical power involved calls for analysis of the fire risks. Access is restricted to the minimum and environmental conditions are extremely harsh, due to strong magnetic fields and ionising radiation. This paper will describe the Combined Fire/Gas/Oxygen deficiency Detection systems proposed for inside the ATLAS and CMS Experiments and possibly for the two others, if they deem it necessary. The requirements of the experiments and the development and implementation of such a system will be discussed. In parallel, commercial procedures to implement these systems by industry shall be described, taking into consideration that a previous development has already been undertaken by CERN for the LEP experiments. The stage is set for inter-divisional collaboration in a project of utmost importance for the safety of people and protection of the investment

Temperature effects on dislocation core energies in silicon and germanium

Temperature effects on the energetics of the 90-degree partial dislocation in silicon and germanium are investigated, using non-equilibrium methods to estimate free energies, coupled with Monte Carlo simulations. Atomic interactions are described by Tersoff and EDIP interatomic potentials. Our results indicate that the vibrational entropy has the effect of increasing the difference in free energy between the two possible reconstructions of the 90-degree partial, namely, the single-period and the double-period geometries. This effect further increases the energetic stability of the double-period reconstruction at high temperatures. The results also indicate that anharmonic effects may play an important role in determining the structural properties of these defects in the high-temperature regime.Comment: 8 pages in two-column physical-review format with six figure