400 research outputs found
Tensile Decohesion by Local Failure Criteria
 
Evidence for the formation of a Mott state in potassium-intercalated pentacene
We investigate electronic transport through pentacene thin-films intercalated
with potassium. From temperature-dependent conductivity measurements we find
that potassium-intercalated pentacene shows metallic behavior in a broad range
of potassium concentrations. Surprisingly, the conductivity exhibits a
re-entrance into an insulating state when the potassium concentration is
increased past one atom per molecule. We analyze our observations theoretically
by means of electronic structure calculations, and we conclude that the
phenomenon originates from a Mott metal-insulator transition, driven by
electron-electron interactions.Comment: 8 pages, 6 figure
Pt-induced nanowires on Ge(001): a DFT study
We study formation of the nanowires formed after deposition of Pt on a
Ge(001) surface. The nanowires form spontaneously after high temperature
annealing. They are thermodynamically stable, only one atom wide and up to a
few hundred atoms long. Ab initio density functional theory calculations are
performed to identify possible structures of the Pt-Ge (001) surface with
nanowires on top. A large number of structures is studied. With nanowires that
are formed out of Pt or Ge dimers or mixed Pt-Ge dimers. By comparing simulated
scanning tunneling microscopy images with experimental ones we model the
formation of the nanowires and identify the geometries of the different phases
in the formation process. We find that the formation of nanowires on a
Pt-Ge(001) surface is a complex process based on increasing the Pt density in
the top layers of the Ge(001) surface. Most remarkably we find the nanowires to
consist of germanium dimers placed in troughs lined by mixed Pt-Ge dimer rows.Comment: 22 pages, 24 figure
Electronic structure and optical properties of lightweight metal hydrides
We study the electronic structures and dielectric functions of the simple
hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6,
LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory
and GW calculations. All these compounds are large gap insulators with GW
single particle band gaps varying from 3.5 eV in AlH3 to 6.5 eV in the MAlH4
compounds. The valence bands are dominated by the hydrogen atoms, whereas the
conduction bands have mixed contributions from the hydrogens and the metal
cations. The electronic structure of the aluminium compounds is determined
mainly by aluminium hydride complexes and their mutual interactions. Despite
considerable differences between the band structures and the band gaps of the
various compounds, their optical responses are qualitatively similar. In most
of the spectra the optical absorption rises sharply above 6 eV and has a strong
peak around 8 eV. The quantitative differences in the optical spectra are
interpreted in terms of the structure and the electronic structure of the
compounds.Comment: 13 pages, 10 figure
Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening
We present an calculation of the electronic and optical excitations of an
isolated polythiophene chain as well as of bulk polythiophene. We use the GW
approximation for the electronic self-energy and include excitonic effects by
solving the electron-hole Bethe-Salpeter equation. The inclusion of interchain
screening in the case of bulk polythiophene drastically reduces both the
quasi-particle band gap and the exciton binding energies, but the optical gap
is hardly affected. This finding is relevant for conjugated polymers in
general.Comment: 4 pages, 1 figur
Novel diffusion mechanism on the GaAs(001) surface: the role of adatom-dimer interaction
Employing first principles total energy calculations we have studied the
behavior of Ga and Al adatoms on the GaAs(001)-beta2 surface. The adsorption
site and two relevant diffusion channels are identified. The channels are
characterized by different adatom-surface dimer interaction. Both affect in a
novel way the adatom migration: in one channel the diffusing adatom jumps
across the surface dimers and leaves the dimer bonds intact, in the other one
the surface dimer bonds are broken. The two channels are taken into account to
derive effective adatom diffusion barriers. From the diffusion barriers we
conclude a strong diffusion anisotropy for both Al and Ga adatoms with the
direction of fastest diffusion parallel to the surface dimers. In agreement
with experimental observations we find higher diffusion barriers for Al than
for Ga.Comment: 4 pages, 2 figures, Phys. Rev. Lett. 79 (1997). Other related
publications can be found at http://www.rz-berlin.mpg.de/th/paper.htm
Ab-initio prediction of the electronic and optical excitations in polythiophene: isolated chains versus bulk polymer
We calculate the electronic and optical excitations of polythiophene using
the GW approximation for the electronic self-energy, and include excitonic
effects by solving the electron-hole Bethe-Salpeter equation. Two different
situations are studied: excitations on isolated chains and excitations on
chains in crystalline polythiophene. The dielectric tensor for the crystalline
situation is obtained by modeling the polymer chains as polarizable line
objects, with a long-wavelength polarizability tensor obtained from the
ab-initio polarizability function of the isolated chain. With this model
dielectric tensor we construct a screened interaction for the crystalline case,
including both intra- and interchain screening. In the crystalline situation
both the quasi-particle band gap and the exciton binding energies are
drastically reduced in comparison with the isolated chain. However, the optical
gap is hardly affected. We expect this result to be relevant for conjugated
polymers in general.Comment: 15 pages including 4 figures; to appear in Phys. Rev. B, 6/15/200
Para to Ortho transition of metallic dimers on Si(001)
Extensive electronic structure calculations are performed to obtain the
stable geometries of metals like Al, Ga and In on the Si(001) surface at 0.5 ML
and 1 ML coverages. Our results coupled with previous theoretical findings
explain the recent experimental data in a comprehensive fashion. At low
coverages, as shown by previous works, `Para' dimers give the lowest energy
structure. With increasing coverage beyond 0.5 ML, `Ortho' dimers become part
of low energy configurations leading toward a `Para' to `Ortho' transition at 1
ML coverage. For In mixed staggered dimers (`Ortho' and `Para') give the lowest
energy configuration. For Ga, mixed dimers are non-staggered, while for Al
`Para' to `Ortho' transition of dimers is complete. Thus at intermediate
coverages between 0.5 and 1 ML, the `Ortho' and `Para' dimers may coexist on
the surface. Consequently, this may be an explanation of the fact that the
experimental observations can be successfully interpreted using either
orientation. A supported zigzag structure at 0.5 ML, which resembles , does not undergo a dimerization transition, and hence stays
semi-metallic. Also, unlike the soliton formation is ruled out
for this structure.Comment: 8 pages, 6 figure
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