Condensed-Matter Physics & Materials Science Seminar

"The first-principles study of structural, electronic, and magnetic properties of strongly correlated materials: DFT+DMFT approach."

Presented by Hyowon Park, University of Illinois

Thursday, August 25, 2016, 3:00 pm — Bldg. 734, ISB Conference Room 201 (upstairs)

Strongly correlated materials including transitional metal oxides and heavy fermion materials exhibit novel structural, electronic, and magnetic properties. The first-principles study of these unusual properties requires a theoretical description that goes beyond density functional theory to treat strong correlation effects properly. In this talk, I will show that the density functional theory plus dynamical mean field theory (DFT+DMFT) method enables realistic and quantitative calculations of those properties in good agreement with experimental spectroscopic measurements. First, I will clarify the nature of the insulating phase in bulk rare-earth nickelates using DFT+DMFT and determine the structural and metal-insulator phase diagram. I will also present DFT+DMFT results of structural and electronic properties in artificially structured LaNiO3/LaAlO3 superlattices under strains. Calculation results of layer-resolved orbital polarization will be compared to recent X-ray absorption spectroscopy data and analyzed in terms of structural and quantum confinement effects. Finally, I will show the momentum and frequency dependent magnetic excitation spectra in CePd3 computed using DFT+DMFT and explain that the calculated spectra based on realistic band excitations are in good agreement with the inelastic neutron scattering data measured in this material.

Hosted by: Neil Robinson

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