Comparative studies of the electronic structure of LiFePO 4 , FePO 4 , Li 3 PO 4 , LiMnPO 4 , LiCoPO 4 , and LiNiPO 4 J. Appl. Phys. 95, 6583 (2004); 10.1063/1.1667422 On the electronic structures of gaseous transition metal halide complexes, FeX 4 and MX 3 ( M = Mn , Fe, Co, Ni, X = Cl , Br), using photoelectron spectroscopy and density functional calculations Polarization-dependent X-ray absorption spectroscopy is combined with density functional calculations and atomic multiplet calculations

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... to determine the crystal field parameters 10Dq, Ds, and Dt of transition metal phthalocyanines and octaethylporphyrins (Mn, Fe, Co, Ni). The polarization dependence facilitates the assignment of the multiplets in terms of in-plane and out-of-plane orbitals and avoids ambiguities. Crystal field values from density functional calculations provide starting values close to the optimum fit of the data. The resulting systematics of the crystal field can be used for optimizing electron-hole separation in dye-sensitized solar cells. © 2014 AIP Publishing LLC.