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Title: Doping induced spin state transition in LixCoO2 as studied by the GGA + DMFT calculations
Authors: Shorikov, A. O.
Gapontsev, V. V.
Streltsov, S. V.
Anisimov, V. I.
Issue Date: 2016
Publisher: Maik Nauka-Interperiodica Publishing
Citation: Doping induced spin state transition in LixCoO2 as studied by the GGA + DMFT calculations / A. O. Shorikov, V. V. Gapontsev, S. V. Streltsov, et al. — DOI 10.1134/S0021364016180028 // JETP Letters. — 2016. — Vol. 104. — Iss. 6. — P. 398-402.
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. © 2016, Pleiades Publishing, Inc.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84987643671
PURE ID: 1389420
ISSN: 213640
DOI: 10.1134/S0021364016180028
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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