Georg K. H. Madsen

WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties

First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides

Systematic first principles studies of zinc-chalcogenides have been performed to understand their thermal transport behaviour. We have applied the Boltzmann transport equation i...

F center in sodium electrosodalite as a physical manifestation of a non-nuclear attractor in the electron density

The structure of sodium electrosodalite (SES), ${\mathrm{Na}}_{8}({\mathrm{AlSiO}}_{4}{)}_{6},$ has been determined at 20 K using synchrotron powder diffraction. Subsequently th...

WIEN2k: An APW+lo program for calculating the properties of solids

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+lo) method to solve the Kohn–Sham equations of density functional theory. The APW+lo method, whi...