1,430 research outputs found
Orientation-dependent C60 electronic structures revealed by photoemission
We observe, with angle-resolved photoemission, a dramatic change in the
electronic structure of two C60 monolayers, deposited respectively on Ag (111)
and (100) substrates, and similarly doped with potassium to half-filling of the
C60 lowest unoccupied molecular orbital. The Fermi surface symmetry, the
bandwidth, and the curvature of the dispersion at Gamma point are different.
Orientations of the C60 molecules on the two substrates are known to be the
main structural difference between the two monolayers, and we present new
band-structure calculations for some of these orientations. We conclude that
orientations play a key role in the electronic structure of fullerides.Comment: 4 pages, 4 figure
Ab-initio theory of NMR chemical shifts in solids and liquids
We present a theory for the ab-initio computation of NMR chemical shifts
(sigma) in condensed matter systems, using periodic boundary conditions. Our
approach can be applied to periodic systems such as crystals, surfaces, or
polymers and, with a super-cell technique, to non-periodic systems such as
amorphous materials, liquids, or solids with defects. We have computed the
hydrogen sigma for a set of free molecules, for an ionic crystal, LiH, and for
a H-bonded crystal, HF, using density functional theory in the local density
approximation. The results are in excellent agreement with experimental data.Comment: to appear in Physical Review Letter
The band structure of BeTe - a combined experimental and theoretical study
Using angle-resolved synchrotron-radiation photoemission spectroscopy we have
determined the dispersion of the valence bands of BeTe(100) along ,
i.e. the [100] direction. The measurements are analyzed with the aid of a
first-principles calculation of the BeTe bulk band structure as well as of the
photoemission peaks as given by the momentum conserving bulk transitions.
Taking the calculated unoccupied bands as final states of the photoemission
process, we obtain an excellent agreement between experimental and calculated
spectra and a clear interpretation of almost all measured bands. In contrast,
the free electron approximation for the final states fails to describe the BeTe
bulk band structure along properly.Comment: 21 pages plus 4 figure
Freezing of the quantum Hall liquid at 1/7 and 1/9
We compare the free energy computed from the ground state energy and
low-lying excitations of the 2-D Wigner solid and the fractional quantum Hall
liquid, at magnetic filling factors and 1/9. We find that the
Wigner solid melts into the fractional quantum Hall liquid at roughly the same
temperature as that of some recent luminescence experiments, while it remains a
solid at the lower temperatures characteristic of the transport experiments. We
propose this melting as a consistent interpretation of both sets of
experiments.Comment: uses RevTeX 2.0 or 3.
On the constitution of sodium at higher densities
Using density functional theory the atomic and electronic structure of sodium
are predicted to depart substantially from those expected of simple metals for
GPa). Newly-predicted phases include those with low
structural symmetry, semi-metallic electronic properties (including zero-gap
semiconducting limiting behavior), unconventional valence charge density
distributions, and even those that raise the possibility of superconductivity,
all at currently achievable pressures. Important differences emerge between
sodium and lithium at high densities, and these are attributable to
corresponding differences in their respective cores.Comment: 13 pages; 3 figure
Magnetic susceptibility of insulators from first principles
We present an {\it ab initio} approach for the computation of the magnetic
susceptibility of insulators. The approach is applied to compute
in diamond and in solid neon using density functional theory in the local
density approximation, obtaining good agreement with experimental data. In
solid neon, we predict an observable dependence of upon pressure.Comment: Revtex, to appear in Physical Review Lette
Superlattices Consisting of "Lines" of Adsorbed Hydrogen Atom Pairs on Graphene
The structures and electron properties of new superlattices formed on
graphene by adsorbed hydrogen molecules are theoretically described. It has
been shown that superlattices of the (n, 0) zigzag type with linearly arranged
pairs of H atoms have band structures similar to the spectra of (n, 0) carbon
nanotubes. At the same time, superlattices of the (n, n) type with a
"staircase" of adsorbed pairs of H atoms are substantially metallic with a high
density of electronic states at the Fermi level and this property distinguishes
their spectra from the spectra of the corresponding (n, n) nanotubes. The
features of the spectra have the Van Hove form, which is characteristic of each
individual superlattice. The possibility of using such planar structures with
nanometer thickness is discussed.Comment: 5 pages, 4 figure
Low Energy Properties of the (n,n) Carbon Nanotubes
According to band theory, an ideal undoped (n,n) carbon nanotube is metallic.
We show that the electron-electron interaction causes it to become Mott
insulating with a spin gap. More interestingly, upon doping it develops
superconducting fluctuations.Comment: 5pages, 2eps figures, one reference added, final version, accepted to
PR
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