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.

Projector augmented-wave method: application to relativistic spin-density functional theory / Dal Corso, Andrea. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 82:7(2010), pp. art.-no. 075116.1-art.-no. 075116.18. [10.1103/PhysRevB.82.075116]

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

Dal Corso, Andrea
2010-01-01

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.
2010
82
7
1
18
075116
Dal Corso, Andrea
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/12649
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