2,663 research outputs found
Phonon-assisted optical absorption in silicon from first principles
The phonon-assisted interband optical absorption spectrum of silicon is
calculated at the quasiparticle level entirely from first principles. We make
use of the Wannier interpolation formalism to determine the quasiparticle
energies, as well as the optical transition and electron-phonon coupling matrix
elements, on fine grids in the Brillouin zone. The calculated spectrum near the
onset of indirect absorption is in very good agreement with experimental
measurements for a range of temperatures. Moreover, our method can accurately
determine the optical absorption spectrum of silicon in the visible range, an
important process for optoelectronic and photovoltaic applications that cannot
be addressed with simple models. The computational formalism is quite general
and can be used to understand the phonon-assisted absorption processes in
general
Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes
Many-electron effects often dramatically modify the properties of reduced
dimensional systems. We report calculations, based on an many-electron Green's
function approach, of electron-hole interaction effects on the optical spectra
of small-diameter single-walled carbon nanotubes. Excitonic effects
qualitatively alter the optical spectra of both semiconducting and metallic
tubes. Excitons are bound by ~ 1 eV in the semiconducting (8,0) tube and by ~
100 meV in the metallic (3,3) tube. These large many-electron effects explain
the discrepancies between previous theories and experiments.Comment: 6 pages, 3 figures, 2 table
Spin Polarization and Transport of Surface States in the Topological Insulators Bi2Se3 and Bi2Te3 from First Principles
We investigate the band dispersion and the spin texture of topologically
protected surface states in the bulk topological insulators Bi2Se3 and Bi2Te3
by first-principles methods. Strong spin-orbit entanglement in these materials
reduces the spin-polarization of the surface states to ~50% in both cases; this
reduction is absent in simple models but of important implications to
essentially any spintronic application. We propose a way of controlling the
magnitude of spin polarization associated with a charge current in thin films
of topological insulators by means of an external electric field. The proposed
dual-gate device configuration provides new possibilities for electrical
control of spin.Comment: 4+ pages, 3 figure
Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
The electronic structure of benzene on graphite (0001) is computed using the
GW approximation for the electron self-energy. The benzene quasiparticle energy
gap is predicted to be 7.2 eV on graphite, substantially reduced from its
calculated gas-phase value of 10.5 eV. This decrease is caused by a change in
electronic correlation energy, an effect completely absent from the
corresponding Kohn-Sham gap. For weakly-coupled molecules, this correlation
energy change is seen to be well described by a surface polarization effect. A
classical image potential model illustrates trends for other conjugated
molecules on graphite.Comment: 4 pages, 3 figures, 2 table
Serine-induced formation of aerial hyphae and conidia
Serine-induced formation of aerial hyphae and conidi
Diameter and Chirality Dependence of Exciton Properties in Carbon Nanotubes
We calculate the diameter and chirality dependences of the binding energies,
sizes, and bright-dark splittings of excitons in semiconducting single-wall
carbon nanotubes (SWNTs). Using results and insights from {\it ab initio}
calculations, we employ a symmetry-based, variational method based on the
effective-mass and envelope-function approximations using tight-binding
wavefunctions. Binding energies and spatial extents show a leading dependence
with diameter as and , respectively, with chirality corrections
providing a spread of roughly 20% with a strong family behavior. Bright-dark
exciton splittings show a leading dependence. We provide analytical
expressions for the binding energies, sizes, and splittings that should be
useful to guide future experiments
Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach
Ab initio GW calculations are a standard method for computing the
spectroscopic properties of many materials. The most computationally expensive
part in conventional implementations of the method is the generation and
summation over the large number of empty orbitals required to converge the
electron self energy. We propose a scheme to reduce the summation over empty
states by the use of a modified static-remainder approximation, which is simple
to implement and yields accurate self energies for both bulk and molecular
systems requiring a small fraction of the typical number of empty orbitals
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