Europhys. Lett.
Volume 72, Number 4, November 2005
Page(s) 611 - 617
Section Condensed matter: electronic structure, electrical, magnetic, and optical properties
Published online 19 October 2005
Europhys. Lett., 72 (4), pp. 611-617 (2005)
DOI: 10.1209/epl/i2005-10285-9

Orbital polarization in the Kohn-Sham-Dirac theory

H. Eschrig, M. Sargolzaei, K. Koepernik and M. Richter

Leibniz-Institute for Solid State and Materials Research, IFW Dresden e.V. D-01171 Dresden, Germany

received 16 July 2005; accepted in final form 23 September 2005
published online 19 October 2005

So far, density functional theory has been lacking a deeper theoretical basis of orbital polarization energies. A systematic derivation of orbital polarization corrections from four-current density functional theory is presented. Numerical results for orbital polarization energies of 3d and 4f ions are given. The results compare nicely with frequently employed empirical orbital polarization corrections.

71.15.Mb - Density functional theory, local density approximation, gradient and other corrections.
31.15.Ew - Density-functional theory.
71.15.Rf - Relativistic effects.

© EDP Sciences 2005