Condensed Matter Seminar: "First-principles study of structural, electronic, and magnetic properties in strongly correlated materials: A DFT+DMFT approach"
(sign-up)Hyowon Park, University of Illinois at Chicago
Physics - Condensed Matter
First-principles study of strongly correlated materials such as transitional metal oxides often requires proper treatment of dynamical correlation effects beyond static correlations captured in conventional density functional theory (DFT) or the Hartree-Fock approximation. In this talk, I will show that density functional theory plus dynamical mean field theory (DFT+DMFT) can be a powerful method to capture this dynamical correlation effect beyond DFT and investigate the interplay amongst structural, electronic, and magnetic properties in strongly correlated materials. The successful application of DFT+DMFT to structured oxides will be demonstrated in computing the novel Mott insulating phase in Ni-O bond-disproportionated rare-earth nickelates, orbital polarization in strained LaNiO3/LaAlO3 superlattices, and the paramagnetic mixed-spin phase in LaCoO3. Moreover, the recent implementation of total energy calculations within DFT+DMFT allows us to study structural phase transitions in oxides induced by the strong correlation effects. I will show that both structural and electronic phase diagrams in rare-earth nickelates can be correctly captured using DFT+DMFT. The importance of choosing a proper double-counting correction in DFT+DMFT for the study of
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