Charge ordering in bismuth nickelate from calculations based on density-functional theory

events hall

Dr. Oswaldo Dieguez




In this talk, I will review recent progress in our research regarding the identification of the first simple perovskite oxide that can show charge ordering in both cation sites: bismuth nickelate. Using computational methods based on density-functional theory, we first characterized the experimentally known charge ordering at Bi sites, shared equally among bismuth ions of valence 3+ and 5+. Then, we discovered another phase of the material in which nickel atoms in 2+ and 4+ states share the other cation sites. I will also discuss possibilities to access this new experimentally. If time allows, I will also present other developments in our research group related to (1) characterization of new phases of materials using genetic algorithms and (2) the computation of the mean inner potential of solids and its comparison to results obtained using transmission electron microscopy.

Link to ZOOM