Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 84: Focussed session: Frontiers of electronic structure theory: Strong correlations from first principles VI (jointly with TT)
O 84.6: Vortrag
Freitag, 30. März 2012, 12:00–12:15, HE 101
Quasiparticle Spectra from Self-Consistent GW Calculations for Transition-Metal Monoxides — •Merzuk Kaltak and Georg Kresse — Computational Materials Physics University of Vienna, Austria
We present calculations for the transition-metal monoxides MnO, FeO, CoO and NiO within the framework of many-body pertubation theory, specifically using a self-consistent GW approximation with vertex corrections. Using a maximally localized Wannier projection, the band structure seems to be predicted reasonably well in the antiferromagnetic phase AFII at T=0. The stacking of ferromagnetic planes in the [111] direction causes a reduction of the symmetry, which consequently leads to a splitting of the t2g bands into ag and energetically more favourable eg states. We show that scGW quasiparticle band gaps are closer to experiment than previously published results obtained from conventional ab-initio methods using a nonlocal exchange-correlation functional with a subsequent not self-consistent G0W0 calculation. In addition to the electronic structure we investigate the optical properties of the compounds. To this end, the Bethe-Salpeter equation in the independent particle picture for the irreducible polarizability is solved and the optical spectrum є(ω) is calculated.