Doping induced spin state transition in LixCoO2 as studied by the GGA + DMFT calculations

A. O. Shorikov, V. V. Gapontsev, S. V. Streltsov, V. I. Anisimov

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The magnetic properties of LixCoO2 for x = 0.94, 0.75, 0.66, and 0.51 are investigated within the method combining the generalized gradient approximation with dynamical mean field theory (GGA + DMFT). A delicate interplay between Hund’s exchange energy and t2g−eg crystal field splitting is found to be responsible for the high-spin to low-spin state transition for Co4+ ions. The GGA + DMFT calculations show that the Co4+ ions at a small doping level adopt the high-spin state, while delithiation leads to an increase in the crystal field splitting and low-spin state becomes preferable. The Co3+ ions are found to stay in the low-spin configuration for any x values.

Original languageEnglish
Pages (from-to)398-402
Number of pages5
JournalJETP Letters
Volume104
Issue number6
DOIs
Publication statusPublished - 1 Sep 2016
Externally publishedYes

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