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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Many-body effects for the Mg 2s XPS of MgO

The energy separation of the higher lying cation XPS binding energies, BEs, for MgO is examined. It is shown that the Hartree–Fock BEs overestimate the separation of the Mg BE(2s) and BE(2p), because an important many-body effect is neglected in the determination of the Hartree–Fock BEs. Once the many-body effect is taken into account, there is good agreement between theory and the XPS measurement. The character of this atomic many-body effect is established in terms of a nearly degenerate configuration that is needed to describe the wavefunction when an Mg 2s electron is ionized. Further, the results provide additional evidence of the ionic character of the MgO crystal. Given the atomic character of the many-body effect, it is likely to apply also to the BE separations of other closed shell oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

DFT (and DMFT) for DFT users

The interesting properties of f -electron systems comes from a simultaneous existence of free and discrete level electrons. The challenge we have is to describe free electrons and discrete level electrons equally well in a unified picture. The ELF index can be used to find regions in real space where discrete level physics needs to be taken into account. We have identified the HO gas as a model system that can be used to gain insight about this kind of physics. We will use the HO gas model system for creating a functional suitable for these systems via the subsystem functional scheme. With a predictive capability for the rare earths and lanthindes, we can identify new materials with new/improved properties. This is crucial for, e.g., developing material and technology substitutes for addressing the challenges associated with the use of rare earth elements and other critical materials.

36 MATERIALS SCIENCE↗