2,721 research outputs found
Epitaxial graphene on SiC(0001): More than just honeycombs
The potential of graphene to impact the development of the next generation of
electronics has renewed interest in its growth and structure. The
graphitization of hexagonal SiC surfaces provides a viable alternative for the
synthesis of graphene, with wafer-size epitaxial graphene on SiC(0001) now
possible. Despite this recent progress, the exact nature of the graphene-SiC
interface and whether the graphene even has a semiconducting gap remain
controversial. Using scanning tunneling microscopy with functionalized tips and
density functional theory calculations, here we show that the interface is a
warped carbon sheet consisting of three-fold hexagon-pentagon-heptagon
complexes periodically inserted into the honeycomb lattice. These defects
relieve the strain between the graphene layer and the SiC substrate, while
still retaining the three-fold coordination for each carbon atom. Moreover,
these defects break the six-fold symmetry of the honeycomb, thereby naturally
inducing a gap: the calculated band structure of the interface is
semiconducting and there are two localized states near K below the Fermi level,
explaining the photoemission and carbon core-level data. Nonlinear dispersion
and a 33 meV gap are found at the Dirac point for the next layer of graphene,
providing insights into the debate over the origin of the gap in epitaxial
graphene on SiC(0001). These results indicate that the interface of the
epitaxial graphene on SiC(0001) is more than a dead buffer layer, but actively
impacts the physical and electronic properties of the subsequent graphene
layers
Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001)
Using ab initio thermodynamics we compile a phase diagram for the surface of
Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto
ignored polar termination with octahedral iron and oxygen forming a wave-like
structure along the [110]-direction is identified as the lowest energy
configuration over a broad range of oxygen gas-phase conditions. This novel
geometry is confirmed in a x-ray diffraction analysis. The stabilization of the
Fe3O4(001)-surface goes together with dramatic changes in the electronic and
magnetic properties, e.g., a halfmetal-to-metal transition.Comment: 4 pages, 4 figure
Point defects, ferromagnetism and transport in calcium hexaboride
The formation energy and local magnetic moment of a series of point defects
in CaB are computed using a supercell approach within the generalized
gradient approximation to density functional theory. Based on these results,
speculations are made as to the influence of these defects on electrical
transport. It is found that the substitution of Ca by La does not lead to the
formation of a local moment, while a neutral B vacancy carries a moment of
2.4 Bohr magnetons, mostly distributed over the six nearest-neighbour B atoms.
A plausible mechanism for the ferromagnetic ordering of these moments is
suggested. Since the same broken B-B bonds appear on the preferred (100)
cleavage planes of the CaB structure, it is argued that internal surfaces
in polycrystals as well as external surfaces in general will make a large
contribution to the observed magnetization.Comment: Calculated defect formation energies had to be corrected, due to the
use of a wrong reference energy for the perfect crystal in the original pape
Isoflavones in Legumes as Functional Forages and Feeds in Ruminant Grazing Systems
Legumes are often utilized in livestock grazing systems to improve diet quality, diversity, and consequently animal performance. In addition to their nutritional utility, legumes contain phytoestrogenic isoflavones that have selective antimicrobial activity in the rumen and once absorbed can cause arterial vasodilation. These added bioactive functions of isoflavones suggest that legumes could be strategically utilized in grazing systems as functional forages to improve ruminant performance and health. The objective of this presentation will be to discuss past and current research on the application of isoflavones via legumes as an antimicrobial for growth promotion and as a mitigation strategy for fescue toxicosis in grazing ruminants
Adlayer core-level shifts of random metal overlayers on transition-metal substrates
We calculate the difference of the ionization energies of a core-electron of
a surface alloy, i.e., a B-atom in a A_(1-x) B_x overlayer on a
fcc-B(001)-substrate, and a core-electron of the clean fcc-B(001) surface using
density-functional-theory. We analyze the initial-state contributions and the
screening effects induced by the core hole, and study the influence of the
alloy composition for a number of noble metal-transition metal systems. Data
are presented for Cu_(1-x)Pd_x/Pd(001), Ag_(1-x) Pd_x/Pd(001), Pd_(1-x)
Cu_x/Cu(001), and Pd_(1-x) Ag_x/Ag(001), changing x from 0 to 100 %. Our
analysis clearly indicates the importance of final-state screening effects for
the interpretation of measured core-level shifts. Calculated deviations from
the initial-state trends are explained in terms of the change of inter- and
intra-atomic screening upon alloying. A possible role of alloying on the
chemical reactivity of metal surfaces is discussed.Comment: 4 pages, 2 figures, Phys. Rev. Letters, to appear in Feb. 199
Electronic Structure and Charge Dynamics of Huesler Alloy Fe2TiSn Probed by Infrared and Optical Spectroscopy
We report on the electrodynamics of a Heusler alloy Fe2TiSn probed over four
decades in energy: from the far infrared to the ultraviolet. Our results do not
support the suggestion of Kondo-lattice behavior inferred from specific heat
measurements. Instead, we find a conventional Drude-like response of free
carriers, with two additional absorption bands centered at around 0.1 and 0.87
eV. The latter feature can be interpreted as excitations across a pseudogap, in
accord with band structure calculations.Comment: 3 pages, 4 figure
Sind ALTE Zwiebellandsorten die NEUEN Sorten für den ökologischen Landbau?
Eine abnehmende Sortenvielfalt ist die spürbare Folge der steigenden Nachfrage nach bekannten Hybridsorten. Unsere Ergebnisse haben gezeigt, dass Zwiebellandsorten im Ertrag nicht schlechter als Hybridsorten sind. Eine Landsorte war hinsichtlich Qualität und Lagerfähigkeit sogar besser
Potential, core-level and d band shifts at transition metal surfaces
We have extended the validity of the correlation between the surface
3d-core-level shift (SCLS) and the surface d band shift (SDBS) to the entire 4d
transition metal series and to the neighboring elements Sr and Ag via accurate
first-principles calculations. We find that the correlation is quasilinear and
robust with respect to the differencies both between initial and final-state
calculations of the SCLS's and two distinct measures of the SDBS's. We show
that despite the complex spatial dependence of the surface potential shift
(SPS) and the location of the 3d and 4d orbitals in different regions of space,
the correlation exists because the sampling of the SPS by the 3d and 4d
orbitals remains similar. We show further that the sign change of the SCLS's
across the transition series does indeed arise from the d band-narrowing
mechanism previously proposed. However, while in the heavier transition metals
the predicted increase of d electrons in the surface layer relative to the bulk
arises primarily from transfers from s and p states to d states within the
surface layer, in the lighter transition metals the predicted decrease of
surface d electrons arises primarily from flow out into the vacuum.Comment: RevTex, 22 pages, 5 figures in uufiles form, to appear in Phys.Rev.
Surface relaxation and ferromagnetism of Rh(001)
The significant discrepancy between first-principles calculations and
experimental analyses for the relaxation of the (001) surface of rhodium has
been a puzzle for some years. In this paper we present density functional
theory calculations using the local-density approximation and the generalized
gradient approximation of the exchange-correlation functional. We investigate
the thermal expansion of the surface and the possibility of surface magnetism.
The results throw light on several, hitherto overlooked, aspects of metal
surfaces. We find, that, when the free energy is considered, density-functional
theory provides results in good agreement with experiments.Comment: 6 pages, 4 figures, submitted to Phys. Rev. Lett. (April 28, 1996
A genomic portrait of the emergence, evolution, and global spread of a methicillin-resistant staphylococcus aureus pandemic
The widespread use of antibiotics in association with high-density clinical care has driven the emergence of drug-resistant bacteria that are adapted to thrive in hospitalized patients. Of particular concern are globally disseminated methicillin-resistant Staphylococcus aureus (MRSA) clones that cause outbreaks and epidemics associated with health care. The most rapidly spreading and tenacious health-care-associated clone in Europe currently is EMRSA-15, which was first detected in the UK in the early 1990s and subsequently spread throughout Europe and beyond. Using phylogenomic methods to analyze the genome sequences for 193 S. aureus isolates, we were able to show that the current pandemic population of EMRSA-15 descends from a health-care-associated MRSA epidemic that spread throughout England in the 1980s, which had itself previously emerged from a primarily community-associated methicillin-sensitive population. The emergence of fluoroquinolone resistance in this EMRSA-15 subclone in the English Midlands during the mid-1980s appears to have played a key role in triggering pandemic spread, and occurred shortly after the first clinical trials of this drug. Genome-based coalescence analysis estimated that the population of this subclone over the last 20 yr has grown four times faster than its progenitor. Using comparative genomic analysis we identified the molecular genetic basis of 99.8% of the antimicrobial resistance phenotypes of the isolates, highlighting the potential of pathogen genome sequencing as a diagnostic tool. We document the genetic changes associated with adaptation to the hospital environment and with increasing drug resistance over time, and how MRSA evolution likely has been influenced by country-specific drug use regimens
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