Measuring Density Functional Parameters from Electron Diffraction Patterns.

摘要: We integrate density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and called QCBED-DFT. This resides entirely in the which, real materials, gives rise experimental CBED patterns used by QCBED-DFT refine DFT model parameters. use it measure Hubbard energy U for two strongly correlated systems, NiO CeB_{6} (U=7.4±0.6  eV d orbitals U=3.0±0.6  eV f CeB_{6}), boron position parameter x (x=0.1992±0.0003). In verifying our measurements, we demonstrate an accuracy test any modeled density.