Abstract
${\mathrm{LiCoO}}_{2}$ can be viewed as the end member of the Li-doped ${\mathrm{Li}}_{\mathit{x}}$${\mathrm{Co}}_{1\mathrm{\ensuremath{-}}\mathit{x}}$${\mathrm{O}}_{2}$ system. It was suggested that this system exhibits a transition from high-spin Co ions in CoO to low-spin Co ions in ${\mathrm{LiCoO}}_{2}$. We present a systematic study of the electronic properties of ${\mathrm{LiCoO}}_{2}$ based on a density-functional calculation. From a good agreement between the theoretical results and the results of various spectroscopies (x-ray photoemission spectroscopy, bremsstrahlung isochromat spectroscopy, and x-ray absorption spectroscopy) we conclude that a one-particle band-structure approach is basically adequate for ${\mathrm{LiCoO}}_{2}$ (while being still controversial for CoO) and we support the conclusion of low-spin Co ions in this compound.
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