Density functional perturbational orbital theory of spin polarization in electronic systems. I. Formalism.
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.
Seo
Dong-Kyun
DK
Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604, USA. dseo@asu.edu