Dresden 2014 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 68: Superconductivity: Fe-based Superconductors - Theory I
TT 68.7: Vortrag
Mittwoch, 2. April 2014, 17:00–17:15, HSZ 201
Wannier orbitals via the projector method for LAPW and effects of correlation in the (collapsed) tetragonal phases of CaFe2As2 — •Jean Diehl and Roser Valenti — Institut für Theoretische Physik, Goethe-Universität Frankfurt, Max-von-Laue-Str. 1, 60438 Frankfurt am Main, Germany
We present a scheme for constructing Wannier orbitals from a (linear) augmented plane wave basis set via projection. This method shows strong sensitivity on the chosen energy window as we discuss. On this projector method we build our code to implement dynamical mean field theory based on density functional theory.
The former introduced method is then used to study the effects of correlation by means of Hubbard U and Hund’s rule J in one of the iron pnictides CaFe2As2 . We present results for the band structure, Fermi surface and mass enhancements of the room-temperature ambient-pressure tetragonal and the high-pressure low-temperature collapsed tetragonal phase.