Projector augmented-wave method: Application to relativistic spin-density functional theory

Andrea Dal Corso
Phys. Rev. B 82, 075116 – Published 11 August 2010

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 1/c2 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.

  • Figure
  • Received 3 May 2010

DOI:https://doi.org/10.1103/PhysRevB.82.075116

©2010 American Physical Society

Authors & Affiliations

Andrea Dal Corso

  • International School for Advanced Studies (SISSA), Via Bonomea 265, 34136 Trieste, Italy and DEMOCRITOS IOM, CNR, Trieste, Italy

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Issue

Vol. 82, Iss. 7 — 15 August 2010

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