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Accurate low-order structure factors (Fg) measured by quantitative convergentbeam electron diffraction (QCBED) were used for validation of different densityfunctional theory (DFT) approximations. 23 low-order Fg were measured by QCBEDfor the transition metals Cr, Fe, Co, Ni, and Cu, and the transition metalbased intermetallic phases {\gamma}-TiAl, {\beta}-NiAl and {\gamma}1-FePd usinga multi-beam off-zone axis (MBOZA) method and then compared with Fg calculatedab-initio by DFT using the local spin density approximation (LDA) and LDA+U,and different generalized gradient approximations (GGA) functionals. Differentfunctionals perform very differently for different materials and crystalstructures. Among the GGA functionals, PW91 and EV93 achieve the best overallagreement with the experimentally determined low-order Fg for the five metals,while PW91 performs the best for the three intermetallics. The LDA+U approach,through careful selection of U, achieves excellent matches with theexperimentally measured Fg for all the metallic systems investigated in thispaper. Similar to the band gap for semiconductors, it is proposed thatexperimentally determined low-order Fg can be used to tune the U term in LDA+Umethod DFT calculations for metals and intermetallics.

Validation of density functionals for transition metals and intermetallics using data from quantitative electron diffraction