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Iron sulfides are promising candidates for the next generation of rechargeable lithium-ion battery materials. Motivated thereby, we present a detailed study of correlation- and doping-induced electronic reconstruction in troilite. Based on local-density-approximation plus dynamical-mean-fieldtheory, we stress the importance of multi-orbital Coulomb interactions in concert with firstprinciples band structure calculations for a consistent understanding ofintrinsic Mott-Hubbard insulating state in FeS. We explore the anomalous nature of electron doping-induced insulator-bad metal transition, showing that it is driven by orbital-selective dynamical spectral weight transfer. Our results are relevant for understanding charge dynamics upon electrochemical lithiation ofiron monosulfides electrode materials for lithium-ion batteries. [ABSTRACT FROM AUTHOR]

The olivines FePO4 and LiFePO4 are promising candidates for the next generation of lithium-ion batteries. Motivated thereby, we use a combination of first principles and many-body calculations to show the relevance of electronic correlations in these iron phosphate materials. We apply the theory to clarify relevant features seen in x-ray absorption and electrical transport experiments. [ABSTRACT FROM AUTHOR]