PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS
Abstract
Applying the projector augmented--wave (PAW) method to relativistic
spin--density functional theory (RSDFT) we derive PAW Dirac--Kohn--Sham
equations for four--component spinor pseudo wavefunctions. The PAW freedom
to add a vanishing operator inside the PAW spheres allows us to
transform these PAW Dirac--like equations into PAW Pauli--like equations
for two--component spinor pseudo wavefunctions.
With these wavefunctions, we get the frozen--core energy as well as the
charge and magnetization densities of RSDFT, with errors comparable to
the largest between $1/c^2$ and the transferability error of the
PAW data sets. Presently, the latter limits the accuracy of
the calculations, not the use of the Pauli--like equations.
The theory is validated by applications to isolated atoms of Fe, Pt, and Au,
and to the band structure of fcc--Pt, fcc--Au, and ferromagnetic bcc--Fe.
