Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 55: Density functional theory and beyond for real materials II
O 55.9: Vortrag
Mittwoch, 24. März 2010, 17:00–17:15, H34
Exchange an Correlation effects in the electronic properties of transition metal oxides: the example of NiO — •Matteo Guzzo1,3, Matteo Gatti2,3, and Lucia Reining1,3 — 1LSI - ETSF, Ecole Polytechnique, Palaiseau CEDEX 91128, France — 2Nano-bio group - ETSF, Universidad del Pais Vasco, San Sebastian, Spain — 3European Theoretical Spectroscopy Facility (ETSF)
The original contributions O 55.9 “Insights in the T-matrix formalism” by Pina Romaniello and O 55.10 “GW without emipty states” by Arjan Berger have been withdrawn. Instead, this talk by Matteo Guzzo has been rescheduled from O 10.7 to this slot.
NiO, as a prototype for strongly-correlated materials, has been extensively studied experimentally and theoretically. Its Antiferromagnetic phase is reasonably well described in GW (a many-body approximated approach), but self-consistency is needed to obtain proper wavefunctions for the system. Still, agreement with experiment is not perfect. In particular, the unoccupied d-states result too high in energy by about 1 eV. In the present work we investigate the effects of vertex corrections derived from time-dependent density-functional theory on this result, starting from a simple LDA correction and going to more complex vertices including non-locality.