Measuring Density Functional Parameters from Electron Diffraction Patterns.

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 CeB_{6} (U=7.4±0.6\u2009\u2009eV for d orbitals in NiO and U=3.0±0.6\u2009\u2009eV for f orbitals in CeB_{6}), and the boron position parameter x for CeB_{6} (x=0.1992±0.0003). In verifying our measurements, we demonstrate an accuracy test for any modeled electron density.