Measuring density functional parameters from electron diffraction patterns

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Abstract

We integrate density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density which, in real materials, gives rise to the experimental CBED patterns used by QCBED-DFT to refine DFT model parameters. We use it to measure the Hubbard energy U for two strongly correlated electron systems, NiO and CeB6 (U=7.4±0.6 eV for d orbitals in NiO and U=3.0±0.6 eV for f orbitals in CeB6), and the boron position parameter x for CeB6 (x=0.1992±0.0003). In verifying our measurements, we demonstrate an accuracy test for any modeled electron density.

Original languageEnglish
Article number176402
Number of pages7
JournalPhysical Review Letters
Volume126
Issue number17
DOIs
Publication statusPublished - 29 Apr 2021

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