Abstract
We report on optical conductivity and dielectric properties of pure and electron-doped FePO4, an attractive material for the next generation of lithium-ion batteries. Using the local-density-approximation plus dynamical mean-field theory for the real multi-orbital case we show the importance of incoherence-induced high energy continuum in LixFePO4. Our results for the dielectric function allow us to elucidate relevant features seen in experimental potential-capacity profiles and serve as a theoretical basis for postulating that potential-capacity and electrodynamic responses are microscopically entangled in nature. Our microscopic description of quantum capacity is expected to be applicable to battery materials in general.
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