First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models proposed by Marks and Plass [Phys. Rev. Lett.75, 2172 (1995)], those proposed recently by Erwin [Phys. Rev. Lett.91, 206101 (2003)], and a completely new structure that was found during our structural optimizations. We study in detail the energetics and the structural and electronic properties of the different models. For the two most stable models, we also calculate the change in the surface energy as a function of the content of silicon adatoms for a realistic range of concentrations. Our new model is the energetically most favorable in the range of low adatom concentrations, while Erwin's "5x2" model becomes favorable for larger adatom concentrations. The crossing between the surface energies of both structures is found close to 1/2 adatoms per 5x2 unit cell, i.e. near the maximum adatom coverage observed in the experiments. Both models, the new structure and Erwin's "5x2" model, seem to provide a good description of many of the available experimental data, particularly of the angle-resolved photoemission measurements

Whitney coverings and the tent spaces T1,q(γ)T^{1,q}(\gamma) for the Gaussian measure

We introduce a technique for handling Whitney decompositions in Gaussian harmonic analysis and apply it to the study of Gaussian analogues of the classical tent spaces $T^{1,q}$ of Coifman, Meyer and Stein.Comment: 13 pages, 1 figure. Revised version incorporating referee's comments. To appear in Arkiv for Matemati

On the Investigation of a Novel Dual-Control-Gate Floating Gate Transistor for VCO Applications

A new MOS device called Dual-Control Gate Floating Gate Transistor (DCG-FGT) is used as a building block in analog design. This device offers new approaches in circuit design and allows developing new functionalities through two operating modes: Threshold Voltage Adjustable Mode, where the DCG-FGT behaves like a MOS transistor with an electrically adjustable threshold voltage. Mixer Signal Mode where the DCG-FGT can mix two independent signals on its floating gate. This device is developed to be fully compliant with CMOS Non Volatile Memory (NVM) process. An electrical model of the DCG-FGT has been implemented in an electrical simulator to be available for analog design. A DCG-FGT based ring oscillator is studied in this paper

Role of elastic scattering in electron dynamics at ordered alkali overlayers on Cu(111)

Scanning tunneling spectroscopy of p(2x2) Cs and Na ordered overlayers on Cu(111) reveals similar line widths of quasi two-dimensional quantum well states despite largely different binding energies. Detailed calculations show that 50% of the line widths are due to electron-phonon scattering while inelastic electron-electron scattering is negligible. A frequently ignored mechanism for ordered structures, i.e., enhanced elastic scattering due to Brillouin zone back folding, contributes the remaining width.Comment: 4 pages, 2 figures, 1 tabl

Efficient index handling of multidimensional periodic boundary conditions

An efficient method is described to handle mesh indexes in multidimensional problems like numerical integration of partial differential equations, lattice model simulations, and determination of atomic neighbor lists. By creating an extended mesh, beyond the periodic unit cell, the stride in memory between equivalent pairs of mesh points is independent of their position within the cell. This allows to contract the mesh indexes of all dimensions into a single index, avoiding modulo and other implicit index operations.Comment: 2 pages, 0 figure

New Superhard Phases for 3D C60-based Fullerites

We have explored new possible phases of 3D C60-based fullerites using semiempirical potentials and ab-initio density functional methods. We have found three closely related structures - two body centered orthorhombic and one body centered cubic - having 52, 56 and 60 tetracoordinated atoms per molecule. These 3D polymers result in semiconductors with bulk moduli near 300 GPa, and shear moduli around 240 GPa, which make them good candidates for new low density superhard materials.Comment: To be published in Physical Review Letter

Atomic self-interaction correction for molecules and solids

We present an atomic orbital based approximate scheme for self-interaction correction (SIC) to the local density approximation of density functional theory. The method, based on the idea of Filippetti and Spaldin [Phys. Rev. B 67, 125109 (2003)], is implemented in a code using localized numerical atomic orbital basis sets and is now suitable for both molecules and extended solids. After deriving the fundamental equations as a non-variational approximation of the self-consistent SIC theory, we present results for a wide range of molecules and insulators. In particular, we investigate the effect of re-scaling the self-interaction correction and we establish a link with the existing atomic-like corrective scheme LDA+U. We find that when no re-scaling is applied, i.e. when we consider the entire atomic correction, the Kohn-Sham HOMO eigenvalue is a rather good approximation to the experimental ionization potential for molecules. Similarly the HOMO eigenvalues of negatively charged molecules reproduce closely the molecular affinities. In contrast a re-scaling of about 50% is necessary to reproduce insulator bandgaps in solids, which otherwise are largely overestimated. The method therefore represents a Kohn-Sham based single-particle theory and offers good prospects for applications where the actual position of the Kohn-Sham eigenvalues is important, such as quantum transport.Comment: 16 pages, 7 figure

Proximity effects and Andreev reflection in mesoscopic SNS junction with perfect NS interfaces

Low temperature transport measurements on superconducting film - normal metal wire - superconducting film (SNS) junctions fabricated on the basis of 6 nm thick superconducting polycrystalline PtSi films are reported. The structures with the normal metal wires of two different lengths L=1.5 $\mu$m and L=6$\mu$m and the same widths W=0.3$\mu$m are studied. Zero bias resistance dip related to pair current proximity effect is observed for all junctions whereas the subharmonic energy gap structure originating from phase coherent multiple Andreev reflections have occurs only in the SNS junctions with short wires.Comment: ReVTex, 4 pages, 4 eps figures include

Stiff monatomic gold wires with a spinning zigzag geometry

Using first principles density functional calculations, gold monatomic wires are found to exhibit a zigzag shape which remains under tension, becoming linear just before breaking. At room temperature they are found to spin, what explains the extremely long apparent interatomic distances shown by electron microscopy.The zigzag structure is stable if the tension is relieved, the wire holding its chainlike shape even as a free-standing cluster. This unexpected metallic-wire stiffness stems from the transverse quantization in the wire, as shown in a simple free electron model.Comment: 4 pages, latex, 5 figures, submitted to PR

Unveiling Far-Infrared Counterparts of Bright Submillimeter Galaxies Using PACS Imaging

We present a search for Herschel-PACS counterparts of dust-obscured, high-redshift objects previously selected at submillimeter and millimeter wavelengths in the Great Observatories Origins Deep Survey North field. We detect 22 of 56 submillimeter galaxies (39%) with a SNR of >=3 at 100 micron down to 3.0 mJy, and/or at 160 micron down to 5.7 mJy. The fraction of SMGs seen at 160 micron is higher than that at 100 micron. About 50% of radio-identified SMGs are associated with PACS sources. We find a trend between the SCUBA/PACS flux ratio and redshift, suggesting that these flux ratios could be used as a coarse redshift indicator. PACS undetected submm/mm selected sources tend to lie at higher redshifts than the PACS detected ones. A total of 12 sources (21% of our SMG sample) remain unidentified and the fact that they are blank fields at Herschel-PACS and VLA 20 cm wavelength may imply higher redshifts for them than for the average SMG population (e.g., z>3-4). The Herschel-PACS imaging of these dust-obscured starbursts at high-redshifts suggests that their far-infrared spectral energy distributions have significantly different shapes than template libraries of local infrared galaxies.Comment: 6 pages, 4 figures. ApJ Letters in pres