Regensburg 2010 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 43: Electronic Structure and Atomistic Modeling

HL 43.7: Vortrag

Mittwoch, 24. März 2010, 15:30–15:45, H14

Semiconductors and oxides studied using relativistic exact-exchange implemented within the multiple scattering KKR formalism — •Diemo Ködderitzsch and Hubert Ebert — Ludwig-Maximilians-Universität München, Department Chemie und Biochemie, Physikalische Chemie, Butenandtstraße 11, D-81377 München, Germany

In the systematic development of new exchange-correlation (xc) functionals in density functional theory the so called orbital dependent xc-functionals have emerged and are now extensively studied. Here we give a formulation of relativistic exact-exchange (REXX) as an approximation to the xc-functional subsequently used in a multiple-scattering KKR Green’s function implementation. Both core and valence states are treated on the same footing in an all electron approach. The REXX used 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 REEX integral equation are employed. We present and discuss the application of the formalism to semiconductors and oxides.