8 research outputs found
All-electron GW calculation based on the LAPW method: application to wurtzite ZnO
We present a new, all-electron implementation of the GW approximation and
apply it to wurtzite ZnO. Eigenfunctions computed in the local-density
approximation (LDA) by the full-potential linearized augmented-plane-wave
(LAPW) or the linearized muffin-tin-orbital (LMTO) method supply the input for
generating the Green function G and the screened Coulomb interaction W. A mixed
basis is used for the expansion of W, consisting of plane waves in the
interstitial region and augmented-wavefunction products in the
augmentation-sphere regions. The frequency-dependence of the dielectric
function is computed within the random-phase approximation (RPA), without a
plasmon-pole approximation. The Zn 3d orbitals are treated as valence states
within the LDA; both core and valence states are included in the self-energy
calculation. The calculated bandgap is smaller than experiment by about 1eV, in
contrast to previously reported GW results. Self-energy corrections are
orbital-dependent, and push down the deep O 2s and Zn 3d levels by about 1eV
relative to the LDA. The d level shifts closer to experiment but the size of
shift is underestimated, suggesting that the RPA overscreens localized states.Comment: 10 pages, 3 figures, submitted to Phys. Rev.
An efficient algorithm to calculate intrinsic thermoelectric parameters based on Landauer approach
The Landauer approach provides a conceptually simple way to calculate the
intrinsic thermoelectric (TE) parameters of materials from the ballistic to the
diffusive transport regime. This method relies on the calculation of the number
of propagating modes and the scattering rate for each mode. The modes are
calculated from the energy dispersion (E(k)) of the materials which require
heavy computation and often supply energy relation on sparse momentum (k)
grids. Here an efficient method to calculate the distribution of modes (DOM)
from a given E(k) relationship is presented. The main features of this
algorithm are, (i) its ability to work on sparse dispersion data, and (ii)
creation of an energy grid for the DOM that is almost independent of the
dispersion data therefore allowing for efficient and fast calculation of TE
parameters. The inclusion of scattering effects is also straight forward. The
effect of k-grid sparsity on the compute time for DOM and on the sensitivity of
the calculated TE results are provided. The algorithm calculates the TE
parameters within 5% accuracy when the K-grid sparsity is increased up to 60%
for all the dimensions (3D, 2D and 1D). The time taken for the DOM calculation
is strongly influenced by the transverse K density (K perpendicular to
transport direction) but is almost independent of the transport K density
(along the transport direction). The DOM and TE results from the algorithm are
bench-marked with, (i) analytical calculations for parabolic bands, and (ii)
realistic electronic and phonon results for .Comment: 16 Figures, 3 Tables, submitted to Journal of Computational
electronic
Multipole green functions for electronic structure calculations
Contains fulltext :
mmubn000001_001374443.pdf (publisher's version ) (Open Access)Promotores : J. Kübler en A. Janner146 p