March 13, 2019

PKKprime

The main feature of the Pkkprime code is the calculation of scattering properties off defects which are embedded in a host, and derived transport properties. It features:
  • precise calculation of Fermi surfaces
  • solving the linearized Boltzmann equation for the mean-free path
  • computation of response tensors, such as conductivities, spin-orbit torkances, spin-accumulation and spin-fluxes due to impurity scattering
  • computation of the skew-scattering contribution to the spin Hall effect and anomalous Hall effect
 
It takes input from KKRimp and KKRhost, but is otherwise a stand-alone program. It is efficiently parallelized with MPI and OpenMP.
 
For details, see the
as well as the PhD theses of Bernd Zimmermann and Guillaume Geranton: