Dresden 2014 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 79: Correlated Electrons - Poster Session

TT 79.65: Poster

Wednesday, April 2, 2014, 15:00–19:00, P2

Electronic structure of substitutionally disordered systems within a pseudopotential approach — •Alexander Herbig and Rolf Heid — Institut for solid state physics, Karlsruhe Institute of Technology

The study of the electronic structure of substitutionally disordered systems (e.g. doped compounds) via density functional-based methods is a challenge. A common approach based on supercells is limited to special impurity concentrations. Green’s function based methods seem to be more promising to deal with arbitrary impurity concentrations where interesting physics can emerge. One of these methods, the coherent potential approximation (CPA), has already been successfully applied in the KKR-DFT-framework. In this work we discuss the development and first results of a CPA-like treatment of disorder based on a mixed-basis-pseudopotential DFT-code. After projection of the Kohn-Sham-orbitals onto a nonorthogonal localized basis we apply an extension of CPA based on the formalism of Blackman, Esterling and Berk (BEB) [1]. This method on the one hand allows to handle off-diagonal disorder and on the other hand can be implemented in a very natural way within an LCAO-framework [2]. Finally charge self-consistency will be achieved by feeding the BEB-CPA-results back into the DFT-calculation.
J.A. Blackman et. al., Phys. Rev. B 4, 2412 (1971)
K. Koerpenik et. al. Phys. Rev. B 55, 5729 (1997)