Dresden 2009 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 5: Electron Theory of Magnetism
MA 5.2: Vortrag
Montag, 23. März 2009, 11:15–11:30, HSZ 103
Spin-polarized relativistic optimized effective potential method for open-shell atoms and magnetic solids — •Diemo Ködderitzsch1, Hubert Ebert1, and Eberhard Engel2 — 1Ludwig-Maximilians-Universität, D-81377 München, Germany — 2J. W. Goethe-Universität, D-60438 Frankfurt, Germany
We introduce the concept of the exact orbital-dependent exchange into relativistic spin-density functional theory and give a relativistic formulation of the optimized effective potential method (ROEP). [1,2]
We first present its application to open-shell atoms and discuss the relative importance of exchange splitting and spin-orbit coupling as well as the relative stability of 3dn−14s2 and 3dn4s1 configurations in case of 3d transition-metal elements.
In addition, we present an extension of the formalism to solids and its implementation within the KKR formalism.[3] The scheme is an all electron approach treating core and band states formally on the same footing. We use exact exchange (EXX) as approximation to the xc-functional which for the valence states is reformulated in terms of the electronic Green’s function. Numerical four-component wave functions for the description of the ingredients of the ROEP integral equation are employed. We present and discuss the application of the formalism to non-magnetic alkali metals and to magnetic 3d transition-metals.
[1] D. Ködderitzsch, H. Ebert, E. Engel, PRB 77, 045101 (2008)
[2] E. Engel, D. Ködderitzsch, H. Ebert, PRB 78, accepted (2008)
[3] D. Ködderitzsch, H. Ebert, H. Akai, E. Engel, J. Phys: Condens. Matter, accepted (2008)