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-wave-functions. The PAW freedom to add a vanishing operator inside the PAW spheres allows us to transform these PAW Dirac-type equations into PAW Pauli-type equations for two-component spinor pseudo-wave-functions. With these wave functions, we get the frozen-core energy as well as the charge and magnetization densities of RSDFT, with errors comparable to the largest between and the transferability error of the PAW data sets. Presently, the latter limits the accuracy of the calculations, not the use of the Pauli-type 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.
- Received 3 May 2010
DOI:https://doi.org/10.1103/PhysRevB.82.075116
©2010 American Physical Society