295 research outputs found
All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and -band Position
Exact exchange (EXX) Kohn-Sham calculations within an all-electron
full-potential method are performed on a range of semiconductors and insulators
(Ge, GaAs, CdS, Si, ZnS, C, BN, Ne, Ar, Kr and Xe). We find that the band-gaps
are not as close to experiment as those obtained from previous pseudopotential
EXX calculations. Full-potential band-gaps are also not significantly better
for semiconductors than for insulators, as had been found for
pseudopotentials. The locations of -band states, determined using the
full-potential EXX method, are in excellent agreement with experiment,
irrespective of whether these states are core, semi-core or valence. We
conclude that the inclusion of the core-valence interaction is necessary for
accurate determination of EXX Kohn-Sham band structures, indicating a possible
deficiency in pseudopotential calculations.Comment: 4 pages 2 fig
Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study
Phenyl-disubstituted polyacetylene (PDPA) is an organic semiconductor which
has been studied during the last years for its efficient photo-luminescence. In
contrast, the molecular geometry, providing the basis for the electronic and
optical properties, has been hardly investigated. In this paper, we apply a
density-functional-theory based molecular-dynamics approach to reveal the
molecular structure of PDPA in detail. We find that oligomers of this material
are limited in length, being stable only up to eight repeat units, while the
polymer is energetically unfavorable. These facts, which are in excellent
agreement with experimental findings, are explained through a detailed analysis
of the bond lengths. A consequence of the latter is the appearance of
pronounced torsion angles of the phenyl rings with respect to the plane of the
polyene backbone, ranging from up to . We point out
that such large torsion angles do not destroy the conjugation of the
electrons from the backbone to the side phenyl rings, as is evident from the
electronic charge density.Comment: 9 pages, 7 figures, accepted for publication in Phys. Rev.
Band-structure topologies of graphene: spin-orbit coupling effects from first principles
The electronic band structure of graphene in the presence of spin-orbit
coupling and transverse electric field is investigated from first principles
using the linearized augmented plane-wave method. The spin-orbit coupling opens
a gap at the -point of the magnitude of 24 eV (0.28 K). This
intrinsic splitting comes 96% from the usually neglected and higher
orbitals. The electric field induces an additional (extrinsic)
Bychkov-Rashba-type splitting of 10 eV (0.11 K) per V/nm, coming from the
- mixing. A 'mini-ripple' configuration with every other atom is
shifted out of the sheet by less than 1% differs little from the intrinsic
case.Comment: 4 pages, 4 figure
Investigation of A1g phonons in YBa2Cu3O7 by means of LAPW atomic-force calculations
We report first-principles frozen-phonon calculations for the determination
of the force-free geometry and the dynamical matrix of the five Raman-active
A1g modes in YBa2Cu3O7. To establish the shape of the phonon potentials atomic
forces are calculated within the LAPW method. Two different schemes - the local
density approximation (LDA) and a generalized gradient approximation (GGA) -
are employed for the treatment of electronic exchange and correlation effects.
We find that in the case of LDA the resulting phonon frequencies show a
deviation from experimental values of approximately -10%. Invoking GGA the
frequency values are significantly improved and also the eigenvectors are in
very good agreement with experimental findings.Comment: 15 page
Interchain interaction and Davydov splitting in polythiophene crystals: An ab initio approach
The crystal-induced energy splitting of the lowest excitonic state in polymer crystals, the so-called Davydov splitting Δ, is calculated with a first-principles density-matrix scheme. We show that different crystalline arrangements lead to significant variations in Δ, from below to above the thermal energy kBT at room temperature, with relevant implications on the luminescence efficiency. This is one more piece of evidence supporting the fact that control of interchain interactions and solid-state packing is essential for the design of efficient optical devices
Optical properties, electron-phonon coupling, and Raman scattering of vanadium ladder compounds
The electronic structure of two V-based ladder compounds, the quarter-filled
NaVO in the symmetric phase and the iso-structural half-filled
CaVO is investigated by ab initio calculations. Based on the
bandstructure we determine the dielectric tensor of these
systems in a wide energy range. The frequencies and eigenvectors of the fully
symmetric A phonon modes and the corresponding electron-phonon and
spin-phonon coupling parameters are also calculated from first-principles. We
determine the Raman scattering intensities of the A phonon modes as a
function of polarization and frequency of the exciting light.
All results, i.e. shape and magnitude of the dielectric function, phonon
frequencies and Raman intensities show very good agreement with available
experimental data.Comment: 11 pages, 10 figure
Spin-orbit effects in a graphene bipolar pn junction
A graphene junction is studied theoretically in the presence of both
intrinsic and Rashba spin-orbit couplings. We show that a crossover from
perfect reflection to perfect transmission is achieved at normal incidence by
tuning the perpendicular electric field. By further studying angular dependent
transmission, we demonstrate that perfect reflection at normal incidence can be
clearly distinguished from trivial band gap effects. We also investigate how
spin-orbit effects modify the conductance and the Fano factor associated with a
potential step in both and cases.Comment: 6 pages, 5 figures, conductance and Fano factor plots adde
Fermi surface induced lattice distortion in NbTe
The origin of the monoclinic distortion and domain formation in the quasi
two-dimensional layer compound NbTe is investigated. Angle-resolved
photoemission shows that the Fermi surface is pseudogapped over large portions
of the Brillouin zone. Ab initio calculation of the electron and phonon
bandstructure as well as the static RPA susceptibility lead us to conclude that
Fermi surface nesting and electron-phonon coupling play a key role in the
lowering of the crystal symmetry and in the formation of the charge density
wave phase
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