Berlin 2005 – scientific programme

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MA: Magnetismus

MA 20: Poster:Schichten(1-29),Spintrsp(30-45),Ex-Bias(46-63),Spindyn(64-75),Mikromat.(76-80),Cluster(81-94),Abbv.(95-99),Obflm(100-02),SpElek.(103-09),E-Theo(110-14),Mikromag.(115-16),Spin+PÜ(117-26),Mag.Mat.(127-51),Meth.(152-55),Mol.Mag(156-59),Kondo(160-65

MA 20.111: Poster

Monday, March 7, 2005, 14:00–18:00, Poster TU C

Orbital Polarization in the Kohn-Sham-Dirac Theory — •Mahdi Sargolzaei, Helmut Eschrig, Manuel Richter, Klaus Koepernik, and Ingo Opahle — Leibniz Institute for Solid State and Materials Research, IFW-Dresden, P.O.Box 270016, D-01171 Dresden, Germany

The consequent relativistic form of density functional theory is the 4-current density functional theory (CDFT). With Gordon’s decomposition of the 4-current, the spin density enters, and is used to obtain the spin density functional theory (SDFT). The orbital current and orbital polarization effects are usually neglected in SDFT. This orbital current density of unfilled inner shells can be used to define a kind of an orbital angular momentum density, which may be treated in a local density approximation of the correlation energy leading to orbital polarization correction terms to the ordinary Kohn-Sham or Kohn-Sham-Dirac equation. Results for transition metal and rare-earth atoms are presented.