340 research outputs found
Linear and Second-order Optical Response from First Principles
We present a full formalism for the calculation of the linear and
second-order optical response for semiconductors and insulators. The
expressions for the optical susceptibilities are derived within perturbation
theory. As a starting point a brief background of the single and many particle
Hamiltonians and operators is provided. As an example we report calculations of
the linear and nonlinear optical properties of the mono-layer InP/GaP (110)
superlattice. The features in the linear optical spectra are identified to be
coming from various band combinations. The main features in the second-order
optical spectra are analyzed in terms of resonances of peaks in linear optical
spectra. With the help of the strain corrected effective-medium-model the
interface selectivity of the second-order optical properties is highlighted.Comment: 10 pages 4 figures, conference & physica script
Optical properties and Raman scattering of vanadium ladder compounds
We investigate electronic and optical properties of the V-based ladder
compounds NaV2O5, the iso-structural CaV2O5, as well as MgV2O5, which differs
from NaV2O5 and CaV2O5 in the c axis stacking. We calculate ab initio the A_g
phonon modes in these compounds as a basis for the investigation of the
electron-phonon and spin-phonon coupling. The phonon modes together with the
dielectric tensors as a function of the corresponding ion displacements are the
starting point for the calculation of the A_g Raman scattering.Comment: 4 pages, 5 figures, .bbl file with references included. Accepted for
publication in Physica Script
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
First-principles calculation of x-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code
X-ray absorption and its dependence on the polarization of light is a
powerful tool to investigate the orbital and spin moments of magnetic materials
and their orientation relative to crystalline axes. Here, we present a program
for the calculation of dichroic spectra from first principles. We have
implemented the calculation of x-ray absorption spectra for left and right
circularly polarized light into the Wien2k code. In this package, spin-density
functional theory is applied in an all-electron scheme that allows to describe
both core and valence electrons on the same footing. The matrix elements, which
define the dependence of the photo absorption cross section on the polarization
of light and on the sample magnetization, are computed within the dipole
approximation. Results are presented for the L2,3 and M4,5 egdes of CeFe2 and
compared to experiments
Influence of the core-valence interaction and of the pseudopotential approximation on the electron self-energy in semiconductors
State-of-the-art theory addresses single-electron excitations in condensed matter by linking density-functional theory (DFT) with many-body perturbation theory. In actual calculations it is common to employ the pseudopotential (PP) approach, where pseudo-wave-functions enter the calculation of the selfenergy, and the core-valence interaction is treated at the DFT level. In this Letter we present accurate all-electron calculations of the self-energy and systematically compare the results to those of PP calculations. The analysis for a range of different materials reveals that both above mentioned approximations are indeed problematic
- …