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Combined first principles and experimental NMR of paramagnetic materials - application to LiTi(x)Mn(2-x)O4 cathode material

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Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for studying properties of paramagnetic solids at the molecular level. However, the interpretation of paramagnetic NMR spectra is often very challenging as a result of the interactions of unpaired electrons with the nuclear spins of interest. In this study we present a comprehensive computational method to rationalise the NMR spectra of the LiTi(x)Mn(2-x)O4 series from first principles, enabling a detailed understanding of the electronic and structural properties of the system.

This talk is part of the Electronic Structure Discussion Group series.

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