Structural and electronic properties of lithium intercalated graphite

Abstract

We calculate the lattice properties and electronic structure of graphite and LiC6 within the most widely used density-functional theory implementation, the local density approximation ~LDA!. Improvements to the LDA in the form of a generalized gradient approximation ~GGA! are explored. Structural parameters predicted by the LDA, as expected, underestimate… (More)

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