Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 58: Poster Session III (Solid-liquid interfaces; Scanning probe and other methods; Electronic structure theory; Spin-orbit interaction)
O 58.78: Poster
Mittwoch, 13. März 2013, 18:15–21:45, Poster B1
Quasiparticle Spectra from Self-Consistent GW Calculations for Transition-Metal Monoxides — •Merzuk Kaltak and Georg Kresse — University of Vienna, Computational Physics, 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 self-consistent GW 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 is calculated.