论文标题
从电子衍射模式测量密度功能参数
Measuring Density Functional Parameters from Electron Diffraction Patterns
论文作者
论文摘要
我们将密度功能理论（DFT）整合到定量收敛梁电子衍射（QCBED）中，以在称为QCBED-DFT的实验和理论之间产生协同作用。这种协同作用完全存在于电子密度，在实际材料中，这产生了QCBED-DFT用于完善DFT模型参数的实验性CBED模式。我们使用它来测量两个强相关的电子系统NIO和CEB6（UNIO = 7.4 +/- 0.6 eV和UCEB6 = 3.0 +/- 0.6 eV）的Hubbard Energy u，ceb6（x = 0.1992 +/- 0.0003）。在验证我们的测量值时，我们为任何建模的电子密度展示了精确测试。
We have integrated 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 used it to measure the Hubbard energy, U, for two strongly correlated electron systems, NiO and CeB6 (UNiO = 7.4 +/- 0.6 eV and UCeB6 = 3.0 +/- 0.6 eV), and the boron position parameter, x, for CeB6 (x = 0.1992 +/- 0.0003). In verifying our measurements, we demonstrate an accuracy test for any modelled electron density.
