Density function perturbational orbital theory of spin polarization in electronic systems. I. Formalism

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Abstract

A perturbational approach is presented for the general analysis of spin-polarization effect on electronic structures and energies within spin-density functional formalism. Explicit expressions for the changes in Kohn-Sham [Phys. Rev. 140, 1133 (1965)] orbital energies and coefficients as well as for the change in total electronic energy are derived upon using the local spin density and self-interaction-corrected exchange-correlation functionals. The application of the method for atoms provides analytical expressions for the exchange splitting energy and spin-polarization energy. The atomic exchange parameters are obtained from the expressions for the elements with Z=1-92 and they match well with Stoner exchange parameters for 3d metal elements.

Original languageEnglish
Article number154105
JournalJournal of Chemical Physics
Volume125
Issue number15
DOIs
Publication statusPublished - Oct 25 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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