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Magnetic properties and the electronic structure of LiCoO2

R. J. Radwanski, Z. Ropka

cond-mat.str-elarXiv:cond-mat/0610611

Abstract

We have described properties of LiCoO2 within the Quantum Atomistic Solid State (QUASST) theory taking into account very strong electron correlations, predominantly of the intra-atomic origin, spin-orbit coupling and the detailed local crystallographic surroundings and its symmetry. Properties of LiCoO2 are consistently explained together with NaCoO2 and LaCoO3 - in all of these compounds the Co3+ ions occur in the low-spin state. This low-spin state is the effect of the relatively strong crystal-field interactions (B4z = +320 K <=> 10Dq = 3.3 eV) and is a manifestation of the very large orbital moment of the Co3+ ion.

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